2016 Publications Resulting from the Use of NERSC Resources

On their Allocation Year 2017 ERCAP Request Forms Principal Investigators reported 2,277 refereed publications (published or in press) for the preceding 12 months, based on using, at least in part, NERSC resources.

Alam Reza

Guo, Q., and Alam, M.-R., âStatistical Investigation of the Surface Wave Profile of Rogue Waves in 2D Non-Breaking Seasâ, Proceedings of the ASME 2016 35th International Conference on Ocean, Offshore and Arctic Engineering OMAE2016, June 19-24, 2016, Busan, South Korea.

Guo, Q, and Alam, M.-R., âSensitivity of Rogue Wave Prediction to Oceanic Stratificationâ, Proceedings of the ASME 2015 34th International Conference on Ocean, Offshore and Arctic Engineering OMAE2015 May 31-June 5, 2015, St. Johnâs, Newfoundland, Canada. Alam, M.-R., â

Aldering Greg

Fakhouri, H. K. Boone, K. Aldering, G. Antilogus, P. Aragon, C., Bailey, S. Baltay, C. Barbary, K. Baugh, D. Bongard, S. Buton, C., Chen, J. Childress, M. Chotard, N. Copin, Y. Fagrelius, P. Feindt, U., Fleury, M. Fouchez, D. Gangler, E. Hayden, B. Kim, A. G. Kowalski, M., Leget, P.-F. Lombardo, S. Nordin, J. Pain, R. Pecontal, E., Pereira, R. Perlmutter, S. Rabinowitz, D. Ren, J. Rigault, M., Rubin, D. Runge, K. Saunders, C. Scalzo, R. Smadja, G. Sofiatti, C. Strovink, M. Suzuki, N. Tao, C. Thomas, R. C. Weaver, B. A., "Improving Cosmological Distance Measurements Using Twin Type Ia Supernovae", Astrophysical Journal 2015, 815, 58

Daniel Küsters, Simona Lombardo, Marek Kowalski, Greg Aldering, Jakob Nordin, Mickael Rigault "Calibrating the SNfactory Integral Field Spectrograph (SNIFS) with SCALA" Proc. SPIE 9908, Ground- based and Airborne Instrumentation for Astronomy VI, ed. Christopher J. Evans; Luc Simard; Hideki Takami Edinburgh, United Kingdom, June 26, 2016

Alhassid Yoram

Y. Alhassid, The shell model Monte Carlo approach to level densities: recent developments and perspectives, in the topical issue "Perspectives on Nuclear Data for the Next Decade," edited by N. Alamanos, E. Bauge, and S. Hilaire, Euro. Phys. J. A 51, 171 (2015).

Y. Alhassid, G.F. Bertsch, C.N. Gilbreth, and H. Nakada, Benchmarking mean-field approximations to level densities, Phys. Rev. C 93, 044320 (2016).

Aluie Hussein

C. Miao, J. P. Palastro, and T. M. Antonsen, High-power Tunable THz Generation in Corrugated Plasma Waveguides, (2016, in press).

C. Miao, J. P. Palastro, and T. M. Antonsen, Laser Pulse Driven THz Generation via Resonant Transition Radiation in Inhomogeneous Plasmas, Phys. Plasmas 23, 063103 (2016).

Apra Edoardo

Miliordos E, AprÃ E and Xantheas SS (2016), "A New, Dispersion-Driven Intermolecular Arrangement for the BenzeneâWater Octamer Complex: Isomers and Analysis of their Vibrational Spectra", Journal of Chemical Theory and Computation. Vol. 12(8), pp. 4004-4014.

Sean A. Fischer, Christopher J. Cramer, and Niranjan Govind "Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine", The Journal of Physical Chemistry Letters 2016 7 (7), 1387-1391

Yu Zhang, Shaul Mukamel, Munira Khalil, and Niranjan Govind, "Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory", Journal of Chemical Theory and Computation 2015 11 (12), 5804-5809 DOI: 10.1021/acs.jctc.5b00763

Arons Jonathan

Caprioli, D. 2015, "Espresso" Acceleration of Ultra-high-energy Cosmic Rays, The Astrophysical Journal Letters, Volume 811, Issue 2, article id. L38, 5 pp.

Metzger, B. D.; Caprioli, D.; Vurm, I.; Beloborodov, A. M.; Bartos, I.; Vlasov, A. 2016, "Novae as Tevatrons: prospects for CTA and IceCube", Monthly Notices of the Royal Astronomical Society, Volume 457, Issue 2, p.1786-1795

Tchekhovskoy, A; Philippov, A; Spitkovsky, A 2016, "Three-dimensional analytical description of magnetized winds from oblique pulsars," Monthly Notices of the Royal Astronomical Society, Volume 457, Issue 3, p.3384- 3395

Cerutti, Benoît; Philippov, Alexander A.; Spitkovsky, Anatoly 2016, "Modelling high-energy pulsar light curves from first principles", Monthly Notices of the Royal Astronomical Society, Volume 457, Issue 3, p.2401-2414

Philippov, Alexander A.; Cerutti, Benoît; Tchekhovskoy, Alexander; Spitkovsky, Anatoly 2015, "Ab Initio Pulsar Magnetosphere: The Role of General Relativity," The Astrophysical Journal Letters, Volume 815, Issue 2, article id. L19, 5 pp.

Parfrey, Kyle; Spitkovsky, Anatoly; Beloborodov, Andrei M. 2016, "Torque Enhancement, Spin Equilibrium, and Jet Power from Disk-Induced Opening of Pulsar Magnetic Fields," The Astrophysical Journal, Volume 822, Issue 1, article id. 33, 13 pp

Forest, C. B.; Flanagan, K.; Brookhart, M.; Clark, M.; Cooper, C. M.; Désangles, V.; Egedal, J.; Endrizzi, D.; Khalzov, I. V.; Li, H.; Miesch, M.; Milhone, J.; Nornberg, M.; Olson, J.; Peterson, E.; Roesler, F.; Schekochihin, A.; Schmitz, O.; Siller, R.; Spitkovsky, A.; Stemo, A.; Wallace, J.; Weisberg, D.; Zweibel, E. 2015 "The Wisconsin Plasma Astrophysics Laboratory", Journal of Plasma Physics, Volume 81, Issue 5, article id. 345810501

Asta Mark

Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids, J. Ding, E. Ma, M. Asta and R. O. Ritchie, Scientific Reports 5 (2015), 17429.

Anomalous Structure-Property Relationships in Metallic Glasses through Pressure-Mediated Glass Formation, J. Ding, M. Asta and R. O. Ritchie, Physical Review B 93 (2016), 140204.

Asthagiri Dilip

D. Tomar, V. Weber, B. M. Pettitt, and D. Asthagiri, "Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of HelixâCoil Transition and HelixâHelix Assembly in a Deca-Alanine Peptide", Journal of Physical Chemistry B, vol 120, pp 69-76, 2016. [Manuscript download statistics: Manuscript accessed 337 times since appearing, January 2016]

Babikov Dmitri

1. A. Teplukhin and D. Babikov, âEfficient Method for Calculations of Ro-Vibrational States in Triatomic Molecules near Dissociation Threshold: Application to Ozoneâ, J. Chem. Phys. (in press), 2016.

2. A. Teplukhin and D. Babikov, âFull-Dimensional Model of Ozone Forming Reaction: Absolute Value of Recombination Rate Coefficient, its Pressure and Temperature Dependenciesâ, Phys. Chem. Chem. Phys. 18, 19194-19206, 2016.

3. A. Semenov and D. Babikov, âInelastic Scattering of Identical Molecules within Framework of the Mixed Quantum/Classical Theory: Application to Rotational Excitations in H2 + H2â, J. Phys. Chem. A 120, 3861-3866, 2016.

4. M. Ivanov, D. Babikov, âOn stabilization of scattering resonances in recombination reaction that forms ozoneâ, J. Chem. Phys. 144, 154301 (9 pages), 2016.

5. D. Babikov and A. Semenov, âRecent Advances in Development and applications of Mixed Quantum/Classical Theory for Inelastic Scatteringâ, feature article (invited), J. Phys. Chem. A 120, pp. 319-331, cover art, 2016.

Baden Scott

T. Nguyen and S. B. Baden, âLu factorization: Towards hiding communication overheads with a lookahead-free algorithm,â in Proceedings of the 2015 IEEE International Conference on Cluster Computing, CLUSTER â15, (Washington, DC, USA), pp. 394â397, IEEE Computer Society, 2015.

Bai Zhaojun

C. Jiang, Z. Bai, R. Scalettar, A fast selected inversion algorithm for Green's function calculation in many-body quantum Monte Carlo simulations, in the proceedings of the 30th IEEE International Parallel and Distributed Processing Symposium (IPDPS), May 2016

Bailey Stephen

Key final results from BOSS:

Alam et al 2016, http://arxiv.org/abs/1607.03155

Ross et al 2016, http://arxiv.org/abs/:1607.03145

Beutler et al 2016, http://arxiv.org/abs/1607.03149

Vargas-Magana et al 2016, in prep Satpathy et al 2016, http://arxiv.org/abs/1607.03148

Sanchez et al 2016, http://arxiv.org/abs/1607.03147

Grieb et al 2016, http://arxiv.org/abs/1607.03143

Beutler et al 2016, http://arxiv.org/abs/1607.03150

Meisner, Lang, and Schlegel 2016, http://arxiv.org/pdf/1603.05664v1.pdf

Balaji Pavan

"An Exploration of Optimization Algorithms for High Performance Tensor Completion," Shaden Smith, Jongsoo Park, and George Karypis, will appear at SC16

"Automating Wavefront Parallelization for Sparse Matrix Codes," Anand Venkat, Mahdi Soltan Mohammadi, Jongsoo Park, Hongbo Rong, Rajkishore Barik, Michelle Strout, and Mary Hall, will appear at SC16. (Best Paper candidate)

"Comparing Runtime Systems with Exascale Ambitions Using the Parallel Research Kernels," Rob F Van der Wijngaart, Abdullah Kayi, Jeff R Hammond, Gabriele Jost, Tom St John, Srinivas Sridharan, Timothy G Mattson, John Abercrombie, and Jacob Nelson, ISC-HPC 2016. http://rd.springer.com/chapter/10.1007/978-3-319-41321-1_17

"Design and Implementation of OpenSHMEM using OFI on the Aries interconnect," Kayla Seager, Sung-Eun Choi, James Dinan, Howard Pritchard, Sayantan Sur, appeared at OpenSHMEM 2016.

"One-Sided Interface for Matrix Operations using MPI-3 RMA: A Case Study with Elemental," Sayan Ghosh, Jeff Hammond, Antonio J Pena, Pavan Balaji, Assefaw H Gebremedhin, and Barbara Chapman, ICPP 2016.

"A Study of the Bucket-Exchange Pattern in the PGAS Model Using the ISx Integer Sort Mini- Application," Jacob Hemstad, Ulf R. Hanebutte, Ben Harshbarger, and Brad Chamberlain, to appear at PAW (SC16 workshop).

Balatsky Alexander

1) Towfiq Ahmed, Abul K Azad, Raja Chellappa, Amanda Higginbotham-Duque, Dana M Dattelbaum, Jian-Xin Zhu, David Moore, Matthias J Graf. Europhysics Letters, 114, 3, 37010 (2016)

2) Towfiq Ahmed, NA Modine, Jian-Xin Zhu, Applied Physics Letters, 107, 4, 043903, (2015)

3) Hobeom Kim, Jinwoo Byun, SangâHoon Bae, Towfiq Ahmed, JianâXin Zhu, Sungâ Joo Kwon, Yeongjun Lee, SungâYong Min, Christoph Wolf, HongâKyu Seo, Jongâ Hyun Ahn, TaeâWoo Lee, Advanced Energy Materials, 6, 12, (2016)

4) Aiping Chen, Jia-Mian Hu, Ping Lu, Tiannan Yang, Wenrui Zhang, Leigang Li, Towfiq Ahmed, Erik Enriquez, Marcus Weigand, Qing Su, Haiyan Wang, Jian- Xin Zhu, Judith L MacManus-Driscoll, Long-Qing Chen, Dmitry Yarotski, Quanxi Jia, Science Advances, 2, 6, (2016)

Banda Michael

1. Black, B.A., et al., Bulletin of Volcanology78, 57 (August 2016).

2.Blacklock, M., et al., Composites Part A: Applied Science and Manufacturing 85, 40-51 (June 2016).

3.Brodersen, C., & A. B. Roddy, American Journal of Botany 103(2), 184-188 (2016).

4.Brodersen, C., et al., Plant, Cell & Environment 39(2), 338-346 (2016).

5.Carlton, H. D., et al., Journal of the European Ceramic Society 36(1), 227-234 (2016).

6.Carlton, H. D., et al., Materials Science and Engineering A 651, 406-414 (January 2016).

7.Chen, Y., et al.,Journal of Nanobiotechnology 14(1), 23 (2016).

8.Chen, Y., et al., Applied Physics Letters 109(4), 041603 (2016).

9.Chen, Y., et al., J. Synchrotron Radiat. 23(5) (2016).

10.Earles, J., et al., Plant, Cell & Environment 39(2), 320-328 (2016).

11.Ferguson, J. C., et al., Carbon 96, 57-65 (1 2016).

12.Hedayat, A., et al., J. Synchrotron Radiat. 23(3), 777-782 (2016).

13.Hernández-Cruz, et al., Cement and Concrete Composites 68, 123-130 (4 2016).

14.Hochberg, U., et al., Plant, Cell & Environment 39(9), 1886-1864 (2016).

15.Jáuregui, E. J., et al., Bone 89, 7-15 (August 2016).

16.Leite, M.B., and P.J.M. Monteiro, Cement Contrete Res. 81, 38-48 (3 2016). 17. Li, M., et al., J. Appl. Phys. 120(7), 075105 (2016).

18. MacDowell, A., et al., AIP Conference Proceedings 1741, 050005 (2016).

19.Medici, E. F., et al., Fuel Cells, (April 6 2016).

20.Munoz-Saez, C., et al., Journal of Volcanology and Geothermal Research 325, 156-168 (October 2016).

21.Nouri, N., et al., International Journal of Heat and Mass Transfer 95, 535-539 (4 2016).

22.Parkinson, D. Y, et al.AIP Conference Proceedings 1741, 050001 (2016).

23.Wood, H.M., et al., Curr. Biol. 26(8), 1057-1061 (2016).

24. Jiawei X., et al., Scientific Reports 5,14903 (2015)

25. Yao L., et al., Applied Physics Letters 107, 181902 (2015);

26. Xian C., et al.,(2016) J. of the Mechanics and Physics of Solids. doi:10.1016/j.jmps.2016.02.009

27. Xian C., et al., Applied Physics Letters; 108, 211902 (2016);

28. Xian C., et al., MRS Bulletin, Volume 41, Issue 06, June 2016, pp 445-453

29. Dan Q., et el., 2016, Applied Physics Letters,

Bansil Arun

1. Ilya Belopolski, Su-Yang Xu, Daniel S. Sanchez, Guoqing Chang, Cheng Guo, Madhab Neupane, Hao Zheng, Chi-Cheng Lee, Shin-Ming Huang, Guang Bian, Nasser Alidoust, Tay-Rong Chang, BaoKai Wang, Xiao Zhang, Arun Bansil, Horng-Tay Jeng, Hsin Lin, Shuang Jia, and M. Zahid Hasan: âCriteria for Directly Detecting Topological Fermi Arcs in Weyl Semimetals,â Physical Review Letters 116, 066802 (2016)

2. Guoqing Chang, Su-Yang Xu, Hao Zheng, Chi-Cheng Lee, Shin-Ming Huang, Ilya Belopolski, Daniel S. Sanchez, Guang Bian, Nasser Alidoust, Tay-Rong Chang, Chuang-Han Hsu, Horng-Tay Jeng, Arun Bansil, Hsin Lin, and M. Zahid Hasan: âSignatures of Fermi Arcs in the Quasiparticle Interferences of the Weyl Semimetals TaAs and NbP,â Physical Review Letters 116, 066601 (2016).

3. Bahadur Singh, Hsin Lin, R. Prasad, and A. Bansil: âRole of surface termination in realizing well-isolated topological surface states within the bulk band gap in TlBiSe2 and TlBiTe2,â Physical Review B 93, 085113 (2016)

4. Shin-Ming Huang, Su-Yang Xu, Ilya Belopolski, Chi-Cheng Lee, Guoqing Chang, Tay-Rong Chang, BaoKai Wang, Nasser Alidoust, Guang Bian, Madhab Neupane, Daniel Sanchez, Hao Zheng, Horng- Tay Jeng, Arun Bansil, Titus Neupert, Hsin Lin, and M. Zahid Hasan: âNew type of Weyl semimetal with quadratic double Weyl fermions,â Proc. National Academy of Sciences 113, 1180 (2016)

5. R. S. Markiewicz, J. Lorenzana, G. Seibold and A. Bansil:âShort range smectic order driving long range nematic order: example of cuprates,â Nature Scientific Reports

6, 19678 (2016) 6. Hao Zheng, Su-Yang Xu, Guang Bian, Cheng Guo, Guoqing Chang, Daniel S. Sanchez, Ilya Belopolski, Chi-Cheng Lee, Shin-Ming Huang, Xiao Zhang, Raman Sankar, Nasser Alidoust, Tay- Rong Chang, Fan Wu, Titus Neupert, Fangcheng Chou, Horng-Tay Jeng, Nan Yao, Arun Bansil, Shuang Jia, Hsin Lin, and M. Zahid Hasan: âAtomic-Scale Visualization of Quantum Interference on a Weyl Semimetal Surface by Scanning Tunneling Microscopy,â ACS Nano 10, 1378 (2016)

7. Feng-Chuan Chuang, Chia-Hsiu Hsu, Hsin-Lei Chou, Christian P. Crisostomo, Zhi-Quan Huang, Shih-Yu Wu, Chien-Cheng Kuo, Wang-Chi V. Yeh, Hsin Lin, and Arun Bansil: âPrediction of two- dimensional topological insulator by forming a surface alloy on Au/Si(111) substrate,â Physical Review B 93, 035429 (2016).

8. K. Suzuki, B. Barbiellini, Y. Orikasa, S. Kaprzyk, M. Itou, K. Yamamoto, Yung Jui Wang, H. Hafiz, Y. Uchimoto, A. Bansil, Y. Sakurai and H. Sakurai: âNon-destructive measurement of in-operando lithium concentration in batteries via x-ray Compton scattering,â J. Applied Physics 119, 025103 (2016).

9. Chia-Hsiu Hsu, Zhi-Quan Huang, Christian P. Crisostomo, Liang-Zi Yao, Feng-Chuan Chuang, Yu-Tzu Liu, Baokai Wang, Chuang-Han Hsu, Chi-Cheng Lee, Hsin Lin and Arun Bansil: âTwo- dimensional Topological Crystalline Insulator Phase in Sb/Bi Planar Honeycomb with Tunable Dirac Gap,â Nature Scientific Reports 6,18993 (2016)

10. Tay-Rong Chang, Su-Yang Xu, Guoqing Chang, Chi-Cheng Lee, Shin-Ming Huang, BaoKai Wang, Guang Bian, Hao Zheng, Daniel S. Sanchez, Ilya Belopolski, Nasser Alidoust, Madhab Neupane, Arun Bansil, Horng-Tay Jeng, Hsin Lin and M. Zahid Hasan: âPrediction of an arc-tunable Weyl Fermion metallic state in MoxW1-xTe2,â Nature Communications 7, 10639 (2016)

11. Mukes Kapilashrami, Yung Jui Wang, Xin Li, Per-Anders Glans, Mei Fang, Anastasia V. Riazanova, Lyubov M. Belova, K. V. Rao, Yi Luo, Bernardo Barbiellini, Hsin Lin, Robert Markiewicz, Arun Bansil, Zahid Hussain, Jinghua Guo: âUnderstanding the magnetic interaction between intrinsic defects and impurity ions in room-temperature ferromagnetic Mg1-xFexO thin films,â Journal of PhysicsâCondensed Matter 28, 156002 (2016)

Barari Ghazal

Barari,* G.; Koroglu, B.; Masunov, A.E.; Vasu,+ S. âProducts and Pathways of Aldehydes Oxidation in the Negative Temperature Coefficient Regionâ J. Energy Resour. Technol. 139(1), 012203, 2016 (IF=1.35)

Baron Edward

Hernandez Santisteban, Juan V., Knigge, Christian, Littlefair, Stuart P., Breton, Rene P., Dhillon, Vikram S., Gaensicke, Boris T., Marsh, Thomas R., Pretorius, Magaretha L., Southworth, John, & Hauschildt, Peter H. 2016, Nature, An irradiated brown-dwarf companion to an accreting white dwarf.

S. Wedemeyer, T. Bastian, R. Brajsa, H. Hudson, G. Fleishman, M. Loukitcheva, B. Fleck, E. P. Kontar, B. De Pontieu, P. Yagoubov, S. K. Tiwari, R. Soler, J. H. Black, P. Antolin, E. Scullion, S. Gunar, N. Labrosse, H.-G. Ludwig, , A. O. Benz, S. M. White, P. Hauschildt, J. G. Doyle, V. M. Nakariakov, T. Ayres, P. Heinzel, M. Karlicky, T. Van Doorsselaere, D. Gary, C. E. Alissandrakis, A. Nindos, S. K. Solanki, L. Rouppe van der Voort, M. Shimojo, Y. Kato, T. Zaqarashvili, E. Perez, C. L. Selhorst, & M. Barta, 2016, Solar Science with the Atacama Large Millimeter/Submillimeter Array - A New View of Our Sun Space Science Reviews, 200, pp1-73, 10.1007/s11214-015-0229-9.

John E. Gizis, Zachary Marks, & Peter H. Hauschildt, 2016, M dwarfs and the fraction of high carbon-to-oxygen stars in the solar neighbourhood, Monthly Notices of the Royal Astronomical Society, 455, pp3824-3828, 10.1093/mnras/stv2479.

N. M. Kostogryz, I. Milic, S. V. Berdyugina, & P. H. Hauschildt, 2016, Center-to-limb variation of intensity and polarization in continuum spectra of FGK stars for spherical atmospheres, Astronomy and Astrophysics, 86, A87, 10.1051/0004-6361/201527598.

Bartels Ludwig

Uniaxial Elastic Tuning of the Photoluminescent andRaman Response of Chemical Vapor Deposition MX2 Sarah Bobek, Mark Micklich, David Barroso, Ariana Nguyen, Sahar Naghibi Alvillar, William Coley, Aimee Martinez, Dominic Martinez-Ta, Edward Benavidez, Duy Le, Talat Raman, Ludwig Bartels Department of Chemistry and Materials Science & Engineering Program, University of California,Riverside, California 92521, USA

Baruah Tunna

1. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT, Tunna Baruah, Amanda Garnica, Marina Paggen, Luis Basurto and Rajendra R. Zope, J. Chem. Phys. 144, 144304 (2016).

2. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna, L. Basurto, Rajendra R. Zope, Tunna Baruah, Chem. Phys. 469, 1 (2016).

3. Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules, M. R. Pederson, T. Baruah, D-Y. Cao, L. Basurto, Journal of Chemical Physics, 144, 164117 (2016), http://dx.doi.org/10.1063/1.4947042.

Batista Victor

1) ACS Catalysis 5: 7104-7113 (2015) Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects, Sahr Khan, Ke Yang, M. Zahid Ertem, Victor S. Batista and Gary W. Brudvig.

2) J. Phys. Chem. A 120: 1919-1927 (2016) Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces, Hilary M. Chase, Benjamin Rudshteyn, Brian T. Psciuk, Mary Alice Upshur, Benjamin F. Strick, Regan J. Thomson, Victor S. Batista, and Franz M. Geiger.

3) J. Phys. Chem. C 120: 1657-1665 (2016) Orientation of Cyano-Substituted Bipyridine Re (I) fac- Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces, Melissa L. Clark, Benjamin Rudshteyn, Aimin Ge, Steven A. Chabolla, Charles W. Wachan, Brian T. Psciuk, Jia Song, Gabriele Canzi, Tianquan Lian, Victor S. Batista and Clifford P. Kubiak.

4) Sci. Rep. 6: 19940, 1-16 (2016) Allosteric Pathways in the PPARÎ-RXRÎ± nuclear receptor complex, Clarisse G. Ricci, Rodrigo L. Silveira, Ivan Rivalta, Victor S. Batista & Munir S. Skaf

5) Biochemistry 55: 981â984 (2016) The S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS and Femtosecond X-ray Diffraction, Mikhail Askerka, Jimin Wang, David J. Vinyard, Gary W. Brudvig, and Victor S. Batista.

6) Theor. Chem. Acc. 135: 110 (2016) Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment, Andrea Bonvicini, Baptiste Demoulin, Salvatore F Altavilla, Artur Nenov, Mohsen MT El-Tahawy, Javier Segarra-MartÃ, Angelo Giussani, Victor S Batista, Marco Garavelli, Ivan Rivalta.

7) J. Phys. Chem. C 120: 12578-12589 (2016). Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal A Rotationally Fluid Adsorption State of Î±-Pinene on Silica, Junming Ho, Brian T. Psciuk, Hilary Chase, Benjamin Rudshteyn, Mary Alice Upshur; Li Fu; Regan J. Thomson, Hong-Fei Wang, Franz M. Geiger, and Victor S. Batista.

8) Method. Enzymol. 577: 443-481 (2016) The MoD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes, Mikhail Askerka, Junming Ho, Enrique R. Batista, Jose A. Gascon and Victor S. Batista.

9) Biochemistry 55: 4432-4436 (2016) Ammonia binding in the second coordination sphere of the oxygen-evolving complex of Photosystem II, David J. Vinyard, Mikhail Askerka, Richard J. Debus, Victor S. Batista and Gary W. Brudvig.

10) ACS Biomat Sci Eng: In Press. (2016) Fabrication of modularly functionalizable microcapsules using protein-based technologies, Ashley C. Schloss, Wei Liu, Danielle M. Williams, Gilad Kaufman, Heidi P. Hendrickson, Benjamin Rudshteyn, Li Fu, Hong-Fei Wang, Victor S. Batista, Chinedum Osuji, Elsa C. Y. Yan, and Lynne Regan.

1) J. Chem. Theory Comput 11: 5888â5896 (2015). Computational Design of Intrinsic Molecular Rectifiers based on Asymmetric Functionalization of N-phenylbenzamide, Wendu Ding, Matthiew Koepf, Christopher Koenigsmann, Arunabh Batra, Latha Venkataraman, Christian Negre, Gary W. Brudvig, Robert H. Crabree, Charles A. Schmuttemnaer and Victor S. Batista.

2) Chem. Comm. 52: 2972-2975 (2016) Molecular Titanium-Hydroxamate Complexes as Models for TiO2 Surface Binding, Bradley Brennan, Jeffrey Chen, Benjamin Rudshteyn, Subhajyoti Chaudhuri, Brandon Mercado, Victor S Batista, Robert H Crabtree, Gary Brudvig.

3) New J. Chem. 40: 1974-1981 (2016) Facile solvolysis of a surprisingly twisted tertiary amide, Aaron J. Bloomfield, Subhajyoti Chaudhuri, Brandon Q. Mercado, Victor S. Batista and Robert H. Crabtree.

4) J. Am. Chem. Soc. 138: 884-892 (2016) Ultrafast Photoinduced Interfacial Proton Coupled Electron Transfer from CdSe Quantum Dots to 4,4-Bipyridine, Jinquan Chen, Kaifeng Wu, Benjamin Rudshteyn, Yanyan Jia, Wendu Ding, Zhao-Xiong Xie, Victor S. Batista, and Tianquan Lian

5) J. Phys. Chem. A 120: 3260â3269 (2016) A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics, Xiangmeng Kong, Andreas Markmann, and Victor S Batista.

6) J. Am. Chem. Soc. 138: 5511-5514 (2016) Solution Structures of Highly Active Molecular Ir Water- Oxidation Catalysts from Density Functional Theory Combined with High-Energy Xâray Scattering and EXAFS Spectroscopy, Ke R. Yang, Adam J. Matula, Gihan Kwon, Jiyun Hong, Stafford W. Sheehan, Julianne M. Thomsen, Gary W. Brudvig, Robert H. Crabtree, David M. Tiede, Lin X. Chen, and Victor S. Batista.

7) Phys. Rev. Lett. 116, 217601 (2016) Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces, Mikhail Askerka, Reinhard J. Maurer Victor S. Batista and John C. Tully.

8) J. Phys. Chem. C 120: 20970â20977 (2016) Surface-Induced Anisotropic Binding of a Rhenium CO2-Reduction Catalyst on Rutile TiO2 (110) Surfaces, Aimin Ge, Benjamin Rudshteyn, Brian T. Psciuk, Dequan Xiao, Jai Song, Chantelle L. Anfuso, Allen M. Ricks, Victor S. Batista and Tianquan Lian.

9) New J. Chem. 40: 7373-7378 (2016) Structureâfunction relationships in single molecule rectification by N-phenylbenzamide derivatives, Christopher Koenigsmann, Wendu Ding, Matthieu Koepf, Arunbah Batra, Latha Venkataraman, Christian F.A. Negre, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista, Charles A. Schmuttenmaer.

10) Nano Energy 26: 677-691 (2016) Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors, Supratik Kar, Natalia Sizochenko, Lucky Ahmed, Victor S. Batista, Jerzy Leszczynski.

11) ACS Catalysis 6: 5371-5377 (2016) Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor, Kelly L. Materna, Benjamin Rudshteyn, Bradley J. Brennan, Morgan H. Kane, Aaron J. Bloomfield, Daria L. Huang, Dimitar Y. Shopov, Victor S. Batista, Robert H. Crabtree, and Gary W. Brudvig

12) J. Am. Chem. Soc. 138: 10978-10985 (2016) Fundamental Role of Oxygen Stoichiometry in Controlling the Band Gap and Reactivity of Cupric Oxide Nanosheets, Zachary S. Fishman, Benjamin Rudshteyn, Yulian He, Bolun Liu, Subhajyoti Chaudhuri, Mikhail Askerka, Gary L. Haller, Victor S. Batista, Lisa D. Pfefferle.

13) J. Phys. Chem. C 120: 20006-20015 (2016) Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors, Jian-Hua Bao, Lars Gundlach, Zhihao Yu, Jason B. Benedict, Robert C. Snoeberger, Victor S. Batista, Philip Coppens, and Piotr Piotrowiak.

Bazavov Alexei

H.-T. Ding, S. Mukherjee, H. Ohno. P. Petreczky, H.-P. Schadler, Phys.Rev. D92 (2015) 074043 A. Bazavov, N, Brambilla, H.-T. Ding, P. Petreczky, H.-P. Schadler, A. Vairo, J. Weber, Phys. Rev. D 93 (2016) 114502

Bell John

Brian Friesen, Ann Almgren, Zarija Lukic, Gunther Weber, Dmitriy Morozov, Vincent Beckner, Marcus Day, "In situ and in-transit analysis of cosmological simulations," Computational Astrophysics and Cosmology, 3:4, 2016.

A. J. Aspden, J. B. Bell, M. S. Day and F. N. Egolfopoulos, "Turbulence-Flame Interactions in Lean Premixed Dodecane Flames," to appear in the Proceedings of the Combustion Institute.

Wahid Bhimji, Debbie Bard, Melissa Romanus, David Paul, Andrey Ovsyanikov, Brian Friesen, Matt Bryson, Joaquin Correa, Glenn K. Lockwood, Vakho Tsulaia, Suren Byna, Steve Farrell, Doga Gursoy, Chris Daley, Vincent Beckner, Brian van Straalen, Nicholas J. Wright, Katie Antypas, Prabhat, "Accelerating Science with the NERSC Burst Buffer Early User Program," CUG 2016.

D. Unat, T. Nguyen, W. Zhang, M. N. Farooqi, B. Bastem, G. Michelogiannakis, A. Almgren, and J. Shalf, "TiDA: High-Level Programming Abstractions for Data Locality Management," High Performance Computing: 31st International Conference, ISC High Performance 2016, Springer, pp 116-135, 2016.

Max P. Katz, Michale Zingale, Alan C. Calder, F. Douglas Swesty, Ann S. Almgren, Weiqun Zhang, "White Dwarf Mergers on Adaptive Meshes. I. Methodology and Code Verification", Astrophysical Journal, 819, 94, 2016.

W. Schmidt, J.F. Engels, J.C. Niemeyer, A.S. Almgren, "Hot and Turbulent Gas in Clusters," Monthly Notices of the Royal Astronomical Society, 459(1), 701-719, 2016

M. Zingale, A. Jacobs, A. Almgren, J. Bell, A. Nonaka, C. Malone, S. Woosley "Understanding Ignition in Type Ia Supernovae", 25rd International Colloquium on the Dynamics of Explosions and Reactive Systems, Leeds, UK, August 2-7, 2015.

Bellan Josette

1. "Numerical Simulation of Jet Injection and Species Mixing under High-Pressure Conditions", (A. Gnanaskandan and J. Bellan), accepted for publication in the Journal of Physics

Benedek Roy

H. Iddir, J. Bareno, and R. Benedek Stability of Li- and Mn-Rich Layered-Oxide Cathodes within the First-Charge Voltage Plateau Journal of the Electrochemical Society Volume 163 pages A1784-A1789 (2016)

Hakim Iddir,...,Roy Benedek Pristine-state structure of lithium-ion-battery cathode material Li1.2Mn0.4Co0.4O2 derived from NMR bond pathway analysis Journal of Materials Chemistry A Volume: 3 Issue: 21 Pages: 11471-11477 (2015)

Berg Larry

Zhao, C., M. Huang, J. D. Fast, L. K. Berg, Y. Qian, A. Guenther, D. Gu, M. Shrivastava, Y. Liu, S. Walters, G. Pfister, J. Jin, J. E. Shilling, C. Warneke, 2016: Sensitivity of biogenic volatile organic compounds (BVOCs) to land surface parameterizations and vegetation distribution in California. Geosci. Model. Dev., doi:10.5194/gmd-g-1959-2016.

Qian, Y., H. Yan, L. K. Berg, S. M. Hagos, Z. Feng, B. Yang, and M. Huang, 2016: Assessing impacts of PBL and surface layer schemes in simulation the surface atmosphere interactions in precipitation over the tropical ocean using observations from AMIE/DYNAMO. J. Climate, doi: 10.1175/JCLI-D-16.0040.1.

Berhanu Workalemahu

Chemical Reaction CO+OH center dot -> CO2+H-center dot Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces By:Masunov, AE Wait, E ; Vasu, SS JOURNAL OF PHYSICAL CHEMISTRY A Volume: 120 Issue: 30 Pages: 6023-6028

Report on the sixth blind test of organic crystal structure prediction methods By:Reilly, AM ; Cooper, RI ; Adjiman, CS ; Bhattacharya, S ; Boese, AD ; Brandenburg, JG ; Bygrave, PJ ; Bylsma, R ; Campbell, JE ; Car, R ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS Volume: 72 Pages: 439-459 Part: 4

Special Issue: SI New Two-Photon Absorbing BODIPY-Based Fluorescent Probe: Linear Photophysics, Stimulated Emission, and Ultrafast Spectroscopy By:Sui, BL ; Bondar, MV ; Anderson, D ; Rivera-Jacquez, HJ ; Masunov, AE ; Belfield, KD JOURNAL OF PHYSICAL CHEMISTRY C Volume: 120 Issue: 26 Pages: 14317-14329

Bernardi Marco

M. Bernardi and J. C. Grossman, Computer Calculations across Time and Length Scales in Photovoltaics, Energy and Environmental Science, 9, 2197 (2016). DOI:10.1039/C6EE01010E M. Bernardi, First-principles dynamics of electrons and phonons, European Journal of Physics B(2016), Accepted, in press, arXiv:1607.00080v1

Beste Ariana

Jonathan E. Sutton, Steven H. Overbury, and Ariana Beste, Coadsorbed Species Explain the Mechanism of Methanol Temperature-Programmed Desorption on CeO2(111), JPC C 2016, 120, 7241â7247

Ariana Beste and Steven H. Overbury, Dehydrogenation of Methanol to Formaldehyde Catalyzed by Pristine and Defective Ceria Surfaces, Phys. Chem. Chem. Phys. 2016, 18, 9990-9998 -

Ariana Beste and Steven H. Overbury, Pathways for Ethanol Dehydrogenation and Dehydration Catalyzed by Ceria (111) and (100) Surfaces, J. Phys. Chem. C (2015), 119, 2447-2455

Bethel Edward (Wes)

A C. Bauer, H Abbasi, J Ahrens, H Childs, B Geveci, S Klasky, K Moreland, P O'Leary, V Vishwanath, B Whitlock, and E. W. Bethel. In Situ Methods, Infrastructures, and Applications on High Performance Computing Platforms, a State-of-the-art (STAR) Report. Computer Graphics Forum, Proceedings of Eurovis 2016, 35(3), June 2016. LBNL-1005709.

O. Rubel, B. Loring, J. L. Vay, D. P. Grote, R. Lehe, S. Bulanov, H. Vincenti, and E. W. Bethel. WarpIV: In Situ Visualization and Analysis of Ion Accelerator Simulations. IEEE Computer Graphics and Applications, 36(3):22--35, May 2016. LBNL-1005719. Peer-reviewed Conference Proceedings

U Ayachit, A Bauer, E P. N. Duque, G Eisenhauer, N Ferrier, J Gu, K Jansen, B Loring, Z Lukic, D Morozov, P O'Leary, M Rasquin, A Sim, V Vishwanath, G H. Weber, B Whitlock, M Wolf, K. J. Wu, and E. W. Bethel. Performance Analysis, Design Considerations, and Applications of Extreme-scale In Situ Infrastructures. In Proceedings of SC16, November 2016.

M Kerber, D Morozov, and A Nigmetov. Geometry helps to compare persistence diagrams. In Proceedings of Algorithm Engineering and Experiments (ALENEX), 2016.

P Koanantakool, A Azad, A Buluc, D Morozov, S Y Oh, L Oliker, and K Yelick. Communication- avoiding parallel sparse-dense matrix-matrix multiplication. In Proceedings of International Parallel and Distributed Processing Symposium (IPDPS), 2016.

D Morozov and Z Lukic. Master of puppets: Cooperative multitasking for in situ processing. In Proceedings of High-Performance Parallel and Distributed Computing (HPDC), 2016.

B J. Whitlock, J R. Forsythe, and S M. Legensky. In Situ Infrastructure Enhancements for Data Extract Generation. In 54th AIAA Aerospace Sciences Meeting, SciTech 2016, pages 1--12, January 2016.

A Wissink, J Sitaraman, B Jayaraman, B Roget, V K. Lakshminarayan, M A. Potsdam, R Jain, A Bauer, and R Strawn. Recent Advancements in the Helios Rotorcraft Simulation Code. In 54th AIAA Aerospace Sciences Meeting, SciTech 2016, pages 1--22, January 2016.

W Bhimji, D Bard, M Romanus, D Paul, A Ovsyannikov, B Friesen, M Bryson, J Correa, G. K. Lockwood, V Tsulaia, S Byna, S Farrell, D Gursoy, C Daley, V Beckner, B Van Straalen, D Trebotich, C Tull, G. H. Weber, N. J. Wright, K Antypas, and Prabhat. Accelerating Science with the NERSC Burst Buffer Early User Program. In CUG2016 Proceedings, 2016.

U Ayachit, B Whitlock, M Wolf, B Loring, B Geveci, D Lonie, and E. W. Bethel. The SENSEI Generic In Situ Interface. In Proceedings of In Situ Infrastructures for Enabling Extreme-scale Analysis and Visualization (ISAV 2016), Salt Lake City, UT, USA, Nov 2016

E. W Bethel, M Greenwald, K Kleese van Dam, M Parashar, S M. Wild, and H. S Wiley. Management, Analysis, and Visualization of Experimental and Observational Data â The Convergence of Data and Computing. In Proceedings of the 2016 IEEE 12th International Conference on eScience, Baltimore, MD, USA, October 2016

T. Perciano, D.M. Ushizima, E.W. Bethel, Y.D. Mizrahi, D. Parkinson, J.A. Sethian. Reduced- complexity image segmentation under parallel Markov random field formulation using graph partitioning, 2016.

Murugesan, S., Bouchard, K., Brown, J. A., Hamann, B., Seeley, W. W., Trujillo, A., and Weber, G. H., Brain Modulyzer: Interactive visual analysis of functional brain connectivity, in: IEEE Transactions on Computational Biology and Bioinformatics, 2016, doi: 10.1109/TCBB.2016.2564970,

H Nguyen, D. Stone and E. W. Bethel, Statistical Projections for Multi-dimensional Visual Data Exploration. IEEE Symposium on Large Data Analysis and Visualization, Oct 2016, Baltimore MD.

Bhattacharjee Amitava

Yi-Min Huang and A. Bhattacharjee, âTurbulent Magnetohydrodynamic Reconnection Mediated by the Plasmoid Instability,â Astrophys. J. 818, 20 (2016).

F. Ebrahimi and R. Raman, âLarge-volume flux closure during plasmoid-mediated reconnection in coaxial helicity injection,â Nuclear Fusion Lett. 56, 044002 (2016).

F. Ebrahimi and E. G. Blackman, âRadially dependent large-scale dynamos in global cylindrical shear flows and the local cartesian limit,â Mon. Not. R. Astron. Soc. 459, 1422-1431 (2016)

P. Bhat, F. Ebrahimi and E. G. Blackman, âLarge-scale dynamo action precedes turbulence in shearing box simulations of the magnetorotational instability,â Mon. Not. R. Astron. Soc. 462, 818 (2016)

Y. Zhou, Y.-M. Huang, H. Qin, and A Bhattacharjee, âFormation of current singularity in a topologically constrained plasma,â Phys. Rev. E 93, 023205 (2016)

Biswas Koushik

1. C. M. Fang and K. Biswas, Quaternary Iodides A(BaSr)I5:Eu2+ (A = K, Cs) as Scintillators for Radiation Detection, J. Phys. Chem. C 120, 1225 (2016).

2. B. Kang and K. Biswas, Carrier Self-trapping and Luminescence in Intrinsically Activated Scintillator: Cesium Hafnium Chloride (Cs2HfCl6), J. Phys. Chem. C 120, 12187 (2016).

3. B. Kang, C. M. Fang, anf K. Biswas, A first-principles based study of ns2 containing ternary iodides and their possibility of scintillation, J. Phys. D: Appl. Phys. 49, 395103 (2016).

Blanquart Guillaume

N. Burali, S. Lapointe, B. Bobbitt, G. Blanquart, and Y. Xuan. Assessment of the constant non-unity lewis number assumption in chemically-reacting flows. Combustion Theoryand Modelling, pages 1 - 26, 2016.

Bonoli Paul

L. A. Berry, E. F. Jaeger, C. K. Phillips, C. H. Lau, N. Bertelli, and D. L. Green, "A Generalized Plasma Dispersion Function for Electron Damping in Tokamak Plasmas", submitted to Physics of Plasmas (2016).

N. Bertelli, E.F. Jaeger, J.C. Hosea, C.K. Phillips, L. Berry, P.T. Bonoli, S.P. Gerhardt, D. Green, B. LeBlanc, R.J. Perkins C.M. Qin, R.I. Pinsker, R. Prater, P.M. Ryan, G. Taylor, E.J. Valeo, J.R. Wilson, J.C. Wright and X.J. Zhang, "Full wave simulations of fast wave efficiency and power losses in the scrape-off layer of tokamak plasmas in mid/high harmonic and minority heating regimes", Nuclear Fusion 56 016019 (2016).

H. Kohno, J. R. Myra, and D. A. DâIppolito, "Erratum: Numerical investigation of fast-wave propagation and radio-frequency sheath interaction with a shaped tokamak wall [Physics of Plasmas 22, 072504 (2015)]," Physics of Plasmas 23, 089901 (2016).

Yu.V. Petrov and R.W. Harvey, "A Fully-Neoclassical Finite-Orbit-Width Version of the CQL3D Fokker-Planck code", Plasma Physics and Controlled Fusion 58 115001 (2016).

Borrill Julian

D. Poletti and the POLARBEAR collaboration (2016) arXiv:1608.01624, submitted to Astronomy and Astrophysics.

E. Baxter et al., "Joint measurement of lensingâgalaxy correlations using SPT and DES SV data." 461 MNRAS 4099. 2016.

B. Soergel et al., "Detection of the kinematic Sunyaev-Zel'dovich effect with DES Year 1 and SPT." 461 MNRAS 3172. 2016.

D. Kirk et al., "Cross-correlation of gravitational lensing from DES Science Verification data with SPT and Planck lensing." 459 MNRAS 21. 2016.

T. Giannantonio et al., "CMB lensing tomography with the DES Science Verification galaxies." 456 MNRAS 321. 2016.

Title: Planck intermediate results. XXXIX. The Planck list of high-redshift source candidates Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XL. The Sunyaev-Zeldovich signal from the Virgo cluster Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLI. A map of lensing-induced B-modes Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLII. Large-scale Galactic magnetic fields Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLIII. The spectral energy distribution of dust in clusters of galaxies Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLIV. The structure of the Galactic magnetic field from dust polarization maps of the southern Galactic cap Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLV. Radio spectra of northern extragalactic radio sources Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLVI. Reduction of large-scale systematic effects in HFI polarization maps and estimation of the reionization optical depth Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLVII. Constraints on reionization history Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLVIII. Disentangling Galactic dust emission and cosmic infrared background anisotropies Authors: Planck Collaboration Reference: Astronomy & Astrophysics

Title: Planck intermediate results. XLIX. Parity-violation constraints from polarization data Authors: Planck Collaboration Reference: Astronomy & Astrophysics

[1] B. Friesen, A. Almgren, Z. Lukic, G. Weber, D. Morozov, V. Beckner and M. Day. "A framework for in situ and in-transit analysis of cosmological simulations." Computational Astrophysics and Cosmology, 3:4 (2016)

[2] D. Morozov and Z. Lukic. "Master of Puppets: Cooperative Multitasking for In Situ Processing." High-Performance Parallel and Distributed Computing, HPDC16:285 (2016)

[3] W. Bhimji et al. "Accelerating Science with the NERSC Burst Buffer Early User Program." Cray User Group, https://publications.lbl.gov/islandora/object/ir%3A1005736 (2016)

[4] Ananth Tenneti, Nickolay Y. Gnedin, Yu Feng, "Impact of Baryonic Physics on Intrinsic Alignments", ApJ 2016, in press

Boughezal Radja

R. Boughezal, J. M. Campbell, R.K. Ellis, C. Focke, W. T. Giele, X. Liu, F. Petriello ``Z-boson production in association with a jet at next-to-next-to-leading order in perturbative QCD" Phys.Rev.Lett. 116 (2016) no.15, 152001

R. Boughezal, X. Liu, F. Petriello ``A comparison of NNLO QCD predictions with 7 TeV ATLAS and CMS data for V V+jet processes" Phys.Lett. B760 (2016) 6-13

R. Boughezal, X. Liu, F. Petriello ``W-boson plus jet differential distributions at NNLO in QCD" To appear in Phys. Rev. D

R. Boughezal, X. Liu, F. Petriello ``Phenomenology of the Z-boson plus jet process at NNLO" To appear in Phys. Rev. D

J.R. Andersen et al ``Les Houches 2015: Physics at TeV Colliders Standard Model Working Group Report" arXiv:1605.04692

R. Boughezal, J. M. Campbell, R.K. Ellis, C. Focke, W. T. Giele, X. Liu, F. Petriello, C. Williams ``Color Singlet Production at NNLO in MCFM" To appear in EPJ C

M.L. Mangano et al ``Physics at a 100 TeV pp collider: Standard Model processes" arXiv:1607.01831 G. Abelof, R. Boughezal, X. Liu, F. Petriello ``Single-inclusive jet production in electron-nucleon collisions through next-to-next-to-leading order in perturbative QCD " To appear in Phys. Lett. B

Bourg Ian

Kwon K.D., Newton A.G. Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential. Geochim. Cosmochim. Acta 190, 100-114 (2016). (doi: 10.1016/j.gca.2016.06.021)

Kwon K.D., Sposito G. Mechanistic understanding of metal sorption by phyllomanganates through density functional theory. In: Advances in the Environmental Biogeochemistry of Manganese Oxides, American Chemical Society, pp. 51-64 (2015). (doi: 10.1021/bk-2015- 1197.ch003)

Newton A.G., Kwon K.D., Cheong D.K. Edge structure of montmorillonite from atomistic simulations. Minerals 6, 25 (2016). (doi:10.3390/min6020025)

Tournassat C., Bourg I.C., Holmboe M., Sposito G., Steefel C.I. Molecular dynamics simulations of anion exclusion in clay interlayer nanopores. Clays and Clay Minerals, in press (2016). (doi:10.1346/CCMN.2016.0640403) address: http://www.ingentaconnect.com/content/cms/ccm/pre-prints/content-ccm-1067)

Tinnacher R.M., Holmboe M., Tournassat C., Bourg I.C., Davis J.A. Ion adsorption and diffusion in smectite: Molecular, pore, and continuum scale views. Geochimica et Cosmochimica Acta 177, 130-149 (2016). (doi: 10.1016/j.gca.2015.12.010)

Bowen Benjamin

{fischer2016accessible, title={An accessible, scalable ecosystem for enabling and sharing diverse mass spectrometry imaging analyses}, author={Fischer, Curt R and Ruebel, Oliver and Bowen, Benjamin P}, journal={Archives of Biochemistry and Biophysics}, volume={589}, pages={18--26}, year={2016}, publisher={Academic Press} }

@article{louie2016localizing, title={Localizing metabolic synthesis in microbial cultures with kinetic mass spectrometry imaging (kMSI)}, author={Louie, Katherine and Bowen, Benjamin and Lau, Rebecca and Northen, Trent}, journal={bioRxiv}, pages={050658}, year={2016}, publisher={Cold Spring Harbor Labs Journals} }

@article{yao2015scidb, title={SciDB for High-Performance Array-Structured Science Data at NERSC}, author={Yao, Yushu and Bowen, Benjamin P and Baron, Dalya and Poznanski, Dovi}, journal={Computing in Science \& Engineering}, volume={17}, number={3}, pages={44--52}, year={2015}, publisher={AIP Publishing} }

@article{yao2015analysis, title={Analysis of Metabolomics Datasets with High-Performance Computing and Metabolite Atlases}, author={Yao, Yushu and Sun, Terence and Wang, Tony and Ruebel, Oliver and Northen, Trent and Bowen, Benjamin P}, journal={Metabolites}, volume={5}, number={3}, pages={431--442}, year={2015}, publisher={Multidisciplinary Digital Publishing Institute} }

Bower Geoffrey

G. C. Bower, D. Whysong, S. Blair, S. Croft, G. Keating, C. Law, P. K. G. Williams, and M. C. H. Wright,The Allen Telescope Array Pi GHz Sky Survey II. Daily and Monthly Monitoring for Transients and Variability in theBootes Field, ApJ , vol. 739, p. 76, Oct. 2011

A. P. V. Siemion, G. C. Bower, G. Foster, P. L. McMahon, M. I. Wagner, D. Werthimer, D. Backer, J. Cordes,and J. van Leeuwen, The Allen Telescope Array Fly's Eye Survey for Fast Radio Transients, ApJ , vol. 744,p.109, Jan. 2012

C. J. Law, G. Jones, D. C. Backer, W. C. Barott, G. C. Bower, C. Gutierrez- Kraybill, P. K. G. Williams, and D. Werthimer, Millisecond Imaging of Radio Transients with the Pocket Correlator, ApJ , vol. 742, p. 12,Nov. 2011

J. Hogden, S. Vander Wiel, G. C. Bower, S. Michalak, A. Siemion, and D. Werthimer, Comparison of Radio-frequency Interference Mitigation Strategies for Dispersed Pulse Detection, ApJ , vol. 747, p. 141,Mar. 2012

P. Saint-Hilaire, G. J. Hurford, G. Keating, G. C. Bower, and C. Gutierrez- Kraybill, Allen Telescope Array Multi-frequency Observations of the Sun, Sol.Phys., vol. 277, pp. 431, 445, Apr. 2012

M. M. Anderson, A. P. V. Siemion, W. C. Barott, G. C. Bower, G. T. Delory, I. de Pater, and D. Werthimer, The Allen Telescope Array Search for Electrostatic Discharges on Mars, ApJ , vol. 744, p. 15, Jan. 2012

P. K. G. Williams, C. J. Law, and G. C. Bower, Rapid Development of Interferometric Software Using MIRIAD and Python, PASP , vol. 124, pp. 624, 636, June 2012

Brawand Nicholas

Nicholas P. Brawand, Marton Voros, Marco Govoni, Giulia Galli, Generalization of dielectric dependent hybrid functionals to finite systems, Physical Review X

Brightwell Ron

Alice Koniges, Jayashree Ajay Candadai, Hartmut Kaiser, Kevin Huck, Jeremy Kemp, Thomas Heller, Matthew Anderson, Andrew Lumsdaine, Adrian Serio, Michael Wolf, Bryce Adelstein Lelbach, Ron Brightwell, Thomas Sterling, "HPX Applications and Performance Adaptation", Poster SC15, 2015.

"ARCS: Adaptive Runtime Configuration Selection for Power-Constrained OpenMP Applicationsâ, Md Abdullah Shahneous Bari, Nicholas Chaimov, Abid M. Malik, Kevin A. Huck, Barbara Chapman, Allen Malony, and Osman Sarood. IEEE Cluster, Taipei, Taiwan. 2016. Wolf, Berry, Stark: "A Task-Based Linear Algebra Building Blocks Approach for Scalable Graph Analytics," 2015 IEEE HPEC Proc., to appear. (Best paper finalist)

Huck, Porterfield, Chaimov, Malony, Fowler, Kaiser, Sterling, "An Autonomic Performance Environment for Exascale," Journal on Supercomputing Frontiers and Innovations, 2015. in press.

Brodie Eoin

1. Shi S., Nuccio EE., Shi ZJ., He Z., Zhou J., Firestone MK. The interconnected rhizosphere: High network complexity dominates rhizosphere assemblages. Ecol Lett. 2016 Aug;19(8):926- 36. doi: 10.1111/ele.12630. Epub 2016 Jun 6.

2.Shengjing Shi, Erin Nuccio, Donald J Herman, Ruud Rijkers, Katerina Estera, Jiabao Li, Ulisses Nunes da Rocha, Zhili He, Jennifer Pett-Ridge, Eoin L Brodie, Jizhong Zhou, Mary Firestone Successional trajectories of rhizosphere bacterial communities over consecutive seasons MBio 6 (4), e00746-15

Bryantsev Vyacheslav

1. Seipp, C. A.; Williams, N. J.; Bryantsev, V. S.; Custelcean, R. Moyer, B. A. A conformationally persistent pseudo-bicyclic guanidinium for anion coordination as stabilized by dual intramolecular hydrogen bonds. RSC Advances. 2015, 5, 107266-107269.

2. Mehio, N. Johnson, J. C.; Dai, S.; Bryantsev, V. S. Theoretical Study of the Coordination Behavior of Formate and Formamidoximate with Dioxovanadium(V) Cation: Implications for Selectivity towards Uranyl. Phys. Chem. Chem. Phys. 2015, 17, 31715-31726.

3. Abney, C. W.; Mayes, R. T.; Piechowicz, M.; Lin, Z.; Bryantsev, V. S.; Veith, G. M.; Dai, S.; Lin, W. XAFS Determination of the Uranyl Coordination Environment as Bound by an Amidoxime-Functionalized Polymer. Energy Environ. Sci. 2016, 9, 448-453.

4. Chatterjee, S.; Bryantsev, V. S.; Brown, S.; Johnson, J. C.; Grant, C. D.; Mayes, R. T.; Hay, B. P.; Dai, S.; Saito, T. Naphthalimidedioxime Ligand-Containing Fiber Adsorbent for Uranium Recovery from Seawater. Ind. Eng. Chem. Res. 2016, 55, 4161-4169.

5. Mehio, N., Ivanov, A. S.; Ladshaw, A. P.; Dai, S.; Bryantsev, V. S. Theoretical Study of Oxovanadium(IV) Complexation with Formamidoxime: Implications for the Design of Uranyl-Selective Adsorbents. Ind. Eng. Chem. Res. 2016, 55, 4231-4240.

6. Custelcean, R.; Williams, N. J.; Seipp, C. A.; Ivanov, A. S.; Bryantsev, V. S. Aqueous Sulfate Separation by Sequestration of [(SO4)2(H2O)4]4â Clusters within Highly Insoluble ImineâLinked BisâGuanidinium Crystals. Chem. Eur. J. 2016, 22, 1997-2003. (Is featured on the back cover, issue 6) http://onlinelibrary.wiley.com/doi/10.1002/chem.201504886/full

7. Williams, N. J.; Bryantsev, V. S.; Custelcean, R.; Seipp, C. A.; Moyer, B. A. Î±,Î±â,Î±â,Î±ââ-meso-tetrahexyltetramethyl-calix[4]pyrrole: an easy-to-prepare, isomerically pure anion extractant with enhanced solubility in organic solvents. Supramol. Chem. 2016, 28, 176-187.

8. Lashley, M. A.; Mehio, N.; Nugent, J. W.; Holguin, E.; Do-Thanh, C.-L.; Bryantsev, V. S.; Dai, S.; Hancock, R. D. Amidoximes as ligand functionalities for braided polymeric materials for the recovery of uranium from seawater. Polyhedron 2016, 109, 81-91.

9. Mehio, N.; Ivanov, S. A.; Williams, N. J.; Mayes, R. T.; Bryantsev, V. S.; Hancock, R. D.; Dai, S. Quantifying the Binding Strength of Salicylaldoxime-Uranyl Complexes Relative to Competing Salicylaldoxime-Transition Metal Ion Complexes in Aqueous Solution: A Combined Experimental and Computational Study. Dalton Trans. 2016, 45, 9051-9064. (Showcasting research on the cover, issue 22) http://pubs.rsc.org/en/Content/ArticleLanding/2016/DT/C6DT00116E

10. McCann, B. W.; de Silva, N.; Windus, T. L.; Gordon, M. S.; Moyer, B. A.; Bryantsev, V. S.; Hay, B. P. Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants. Inorg. Chem. 2016, , 55, 5787-5803.

11. Ivanov, A.S.; Bryantsev, V. S. A Computational Approach to Predicting Ligand Selectivity for the Size-Based Separation of Trivalent Lanthanides. Eur. J. Inorg. Chem. 2016, (21), 3474-3479.

12. Ivanov, A.S.; Bryantsev, V. S. Assessing Ligand Selectivity for Uranium over Vanadium Ions to Aid in the Discovery of Superior Adsorbents for Extraction of UO22+ from Seawater. Dalton Trans. 2016, 45, 10744-10751.

13. Goverapet Srinivasan, S.; Shivaramaiah, R.; Kent, P.; Stack. A.; Navrotsky, A.; Riman, R.; Anderko, A.; Bryantsev, V. S. Crystal Structures, Surface Stability and Water Adsorption Energies of La-BastnÃ¤site via Density Functional Theory and Experimental Studies. J. Phys. Chem. C 2016, 120, 16767-16781. (Featured on ChemistryViews; Bradley, D. Improving Rare earth extraction efficiency. DOI: 10.1002/chemv.201600068).

Buluc Aydin

A. Azad, G. Ballard, A. Buluc, J. Demmel, L. Grigori, O. Schwartz, S. Toledo, and S. Williams, âExploiting multiple levels of parallelism in sparse matrix-matrix multi- plication,â SIAM Journal on Scientific Computing (SISC), 2016, (to appear).

A. Azad and A. Buluc, âA matrix-algebraic formulation of distributed-memory max- imal cardinality matching algorithms in bipartite graphs,â Parallel Computing, 2016.

A. Azad and A. Buluc, âDistributed-memory algorithms for maximum cardinality matching in bipartite graphs,â in Proceedings of the IPDPS, 2016.

A. Azad, A. Buluc, and A. Pothen, âComputing maximum cardinality matchings in parallel on bipartite graphs via tree-grafting,â IEEE Transactions on Parallel and Distributed Systems (TPDS)), 2016.

E. Georganas, A. Buluc, J. Chapman, S. Hofmeyr, C. Aluru, R. Egan, L. Oliker, D. Rokhsar, and K. Yelick, âHiPMer: An extreme-scale de novo genome assembler,â in International Conference for High Performance Computing, Networking, Storage and Analysis (SCâ15), 2015.

Burrows Adam

"Two-Dimensional Core-Collapse Supernova Models with Multi-Dimensional Transport,",(J. Dolence, A. Burrows, & W. Zhang), Ap.J., 800, 10 (2015) (arXiv:1403.6115).

"Should One Use the Ray-by-Ray Approximation in Core-Collapse Supernova Simulations?", (M. Aaron Skinner, A. Burrows , & J.C. Dolence), accepted to Ap.J., arXiv:1512.00113. Dolence, J., Burrows, A., & Skinner, M.A. 2016, "The F{\sc{ornax}} Multi-Dimensional Radiation/Hydrodynamics code," submitted to the Ap.J. Suppl.

Byna Surendra

Bin Dong, Suren Byna, Kesheng Wu, Prabhat, Hans Johansen, Jeffrey N. Johnson, and Noel Keen, "Data Elevator: Low-contention Data Movement in Hierarchical Storage System", accepted for publication in The 23rd annual IEEE International Conference on High Performance Computing, Data, and Analytics (HiPC) 2016

Houjun Tang, Suren Byna, Steve Harenberg, Wenzhao Zhang, Xiaocheng Zou, Daniel F. Martin, Bin Dong, Dharshi Devendran, Kesheng Wu, David Trebotich, Scott Klasky, and Nagiza Samatova, "In situ Storage Layout Optimization for AMR Spatio-temporal Read Accesses", The International Conference on Parallel Processing (ICPP), 2016, to be held in Philadelphia, Aug 16-19, 2016

Calafiura Paolo

1. Tsulaia, V. et al, Fine grained event processing on HPCs with the ATLAS Yoda system. http://iopscience.iop.org/article/10.1088/1742-6596/664/9/092025

2. ATLAS Collaboration, Search for strong gravity in multijet final states produced in pp collisions at âs=13 TeV using the ATLAS detector at the LHC. JHEP 03 (2016) 026.

3. ATLAS Collaboration, Search for metastable heavy charged particles with large ionization energy loss in pp collisions at $\sqrt{s} = 13$ TeV using the ATLAS experiment. Phys. Rev. D 93, 112015 (2016).

4. ATLAS Collaboration, Search for lepton-flavour-violating decays of the Higgs and $Z$ bosons with the ATLAS detector. arXiv:1604.07730 (2016). Submitted to Eur. Phys. J. C.

5. ATLAS Collaboration, Measurement of the Inelastic Proton-Proton Cross Section at âs=13 TeV with the ATLAS Detector at the LHC. arXiv:1606.02625 (2016). Submitted to Phys. Rev. Lett.

6. ATLAS Collaboration, Measurement of jet activity in top quark events using the eÎ final state with two b-tagged jets in pp collisions at âs=8 TeV with the ATLAS detector. arXiv:1606.09490 (2016). Submitted to JHEP.

7. ATLAS Collaboration, A measurement of the calorimeter response to single hadrons and determination of the jet energy scale uncertainty using LHC Run-1 pp-collision data with the ATLAS detector. arXiv:1607.08842 (2016). Submitted to Eur. Phys. J. C.

8. ATLAS Collaboration, Luminosity determination in pp collisions at âs = 8 TeV using the ATLAS detector at the LHC. arXiv:1608.03953 (2016). Submitted to Eur. Phys. J. C.

9. ATLAS Collaboration, Measurement of the t\bar{t} production cross-section using e\mu events with b-tagged jets in pp collisions at \sqrt{s}=13 TeV with the ATLAS detector. Phys. Lett. B 761 (2016) 136.

10. ATLAS Collaboration, Search for lepton-flavour-violating $H\to\mu\tau$ decays of the Higgs boson with the ATLAS detector. JHEP 11 (2015) 211.

11. ATLAS Collaboration, Measurement of the differential cross-section of highly boosted top quarks as a function of their transverse momentum in $\sqrt{s}$ = 8 TeV proton--proton collisions using the ATLAS detector. Phys. Rev. D 93 (2016) 032009.

12. ATLAS Collaboration, Measurement of the $W^{\pm}Z$-boson production cross sections in pp collisions at 13 TeV with the ATLAS Detector. Phys.Lett. B759 (2016) 601-621.

13. ATLAS Collaboration, Search for new resonances in events with one lepton and missing transverse momentum in pp collisions at 13 TeV with the ATLAS detector arXiv:1606.03977 [hep-ex].

14. ATLAS Collaboration, Search for resonances in diphoton events at 13 TeV with the ATLAS detector arXiv:1606.03833 [hep-ex].

15. ATLAS Collaboration, Search for TeV-scale gravity signatures in high-mass final states with leptons and jets with the ATLAS detector at 13 TeV arXiv:1606.02265 [hep-ex].

16. ATLAS Collaboration, Muon reconstruction performance of the ATLAS detector in protonâproton collision data at 13 TeV. Eur.Phys.J. C76 (2016) no.5, 292.

17. ATLAS Collaboration, Search for supersymmetry at 13 TeV in final states with jets and two same-sign leptons or three leptons with the ATLAS detector. Eur.Phys.J. C76 (2016) no.5, 259.

18. ATLAS Collaboration, Search for new phenomena in final states with large jet multiplicities and missing transverse momentum with ATLAS using 13 TeV proton- proton collisions. Phys.Lett. B757 (2016) 334-355.

19. ATLAS Collaboration, Search for new phenomena with photon+jet events in proton-proton collisions at 13 TeV with the ATLAS detector. JHEP 1603 (2016) 041. 20. ATLAS Collaboration, Measurement of the ZZ Production Cross Section in pp Collisions at 13 TeV with the ATLAS Detector. Phys.Rev.Lett. 116 (2016) no.10, 101801.

Caprio Mark

T. Dytrych, P. Maris, K. D. Launey, J. P. Draayer, J. P. Vary, Langr, E. Saule, M. A. Caprio, Catalyurek, and M. Sosonkina, "Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei", Comput. Phys. Commun. 207, 202 (2016).

Car Roberto

[1]R. Car, Nat Chem 8, 820 (2016).

[2]J. Sun, B. K. Clark, S. Torquato, and R. Car, Nat Commun 6, 8156 (2015).

[3]A. Ambrosetti, N. Ferri, R. A. DiStasio Jr., and A. Tkatchenko, Science 351, 1171 (2016).

[4]A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio Jr., A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. A. can den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H.-Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szaleqicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wijs, J. Yang, Q. Zhu, and C. R. Groom, Acta Crystallographica Section B 1 (2016).

Carlson Joseph

Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-Î± Scattering, and Neutron Matter JE Lynn, I Tews, J Carlson, S Gandolfi, A Gezerlis, KE Schmidt, Physical review letters 116 (6), 062501, 2016.

Quantum Monte Carlo calculations of the thermal conductivity of neutron star crusts S Abbar, J Carlson, H Duan, S Reddy Physical Review C 92 (4), 045809, 2016

Quantum Monte Carlo methods for nuclear physics J Carlson, S Gandolfi, F Pederiva, SC Pieper, R Schiavilla, KE Schmidt, ... Reviews of Modern Physics 87 (3), 1067, 2015

Electromagnetic and neutral-weak response functions of He 4 and C 12 A Lovato, S Gandolfi, J Carlson, SC Pieper, R Schiavilla, Physical Review C 91 (6), 062501, 2015

H. Hergert, âIn-Medium Similarity Renormalization Group for Closed- and Open-Shell Nucleiâ, Phys. Scripta, in press (2016), arXiv:1607.06882.

V. Lapoux, V. SomÃ, C. Barbieri, H. Hergert, J. D. Holt, and S. R. Stroberg, âRadii and Binding Energies in Oxygen Isotopes: A Challenge for Nuclear Forcesâ, Phys. Rev. Lett. 117, 052501 (2016)

M.T. Mustonen and J. Engel, Global Description of Beta-Minus Decay in Even-Even Nuclei with the Axially-Deformed Skyrme Finite Amplitude Method, Phys. Rev. C. 93, 014304 (2016)

Javier Menendez, Nobuo Hinohara, Jonathan Engel, Gabriel Martinez-Pinedo, and Tomas Rodriguez, Testing the Importance of Collective Correlations in Neutrinoless Double-Beta Decay Phys. Rev. C. 93, 014305 (2015).

J.M. Yao and J. Engel, Octupole Correlations in Low-Lying States of 150Nd and 150Sm and Their Impact on Neutrinoless Double-Beta Decay, Phys. Rev. C 94 014306 (2016).

Cassak Paul

1. Eriksson, P. A. Cassak, A. Retino, and F. Mozer, "Subsolar Magnetopause Observation and Kinetic Simulation of a Tripolar Guide-Magnetic Field Perturbation Consistent with a Magnetic Island,â Geophys. Res. Lett., 43, 3035 (2016)

2. M. A. Shay, T. D. Phan, C. C. Haggerty, M. Fujimoto, J. F. Drake, K. Malakit, P. A. Cassak, and M. Swisdak, "Kinetic signatures of the region surrounding the X-line in asymmetric (magnetopause) reconnection,â Geophys. Res. Lett., 43, 4145 (2016)

3. J. P. Eastwood, T. D. Phan, P. A. Cassak, D. J. Gershman, C. Haggerty, K. Malakit, M. A. Shay, R. Mistry, M. Oieroset, C. T. Russell, J. A. Slavin, M. R. Argall, L. A. Avanov, J. L. Burch, L. J. Chen, J. C. Dorelli, R. E. Ergun, B. L. Giles, Y. Khotyaintsev, B. Lavraud, P. A. Lindqvist, T. E. Moore, R. Nakamura, W. Paterson, C. Pollock, R. J. Strangeway, R. B. Torbert, and S. Wang, âIon-scale secondary flux-ropes generated by magnetopause reconnection as resolved by MMS,â Geophys. Res. Lett., 43, 4716 (2016)

4. J. L. Burch, R. B. Torbert, T. D. Phan, L.-J. Chen, T. E. Moore, R. E. Ergun, J. P. Eastwood, D. J. Gershman, P. A. Cassak, M. R. Argall, S. Wang, M. Hesse, C. J. Pollock, B. L. Giles, R. Nakamura, B. H. Mauk, S. A. Fuselier, C. T. Russell, R. J. Strangeway, J. F. Drake, M. A. Shay, Yu. V. Khotyaintsev, P.-A. Lindqvist, G. Marklund, F. D. Wilder, D. T. Young, K. Torkar, J. Goldstein, J. C. Dorelli, L. A. Avanov, M. Oka, D. N. Baker, A. N. Jaynes, K. A. Goodrich, I. J. Cohen, D. L. Turner, J. F. Fennell, J. B. Blake, J. Clemmons, M. Goldman, D. Newman, S. M. Petrinec, K. J. Trattner, B. Lavraud, P. H. Reiff, W. Baumjohann, W. Magnes, M. Steller, W. Lewis, Y. Saito, V. Coffey and M. Chandler, âElectron-Scale Measurements of Magnetic Reconnection in Spaceâ, Science, 352, 6290 (2016)

5. L. Price, M. Swisdak, J. F. Drake, P. A. Cassak, J. T. Dahlin, and R. E. Ergun, âThe Effects of Turbulence on Three-Dimensional Magnetic Reconnection at the Magnetopause,â Geophys. Res. Lett., 43, 6020 (2016)

6. T. D. Phan, J. P. Eastwood, P. A. Cassak, M. Oieroset, J. T. Gosling, D. J. Gershman, F. S. Mozer, M. A. Shay, M. Fujimoto, W. Daughton, J. F. Drake, J. L. Burch, R. B. Torbert, R. E. Ergun, L. J. Chen, S. Wang, C. Pollock, J. C. Dorelli, B. Lavraud, B. L. Giles, T. E. Moore, Y. Saito, L. A. Avanov, W. Paterson, R. J. Strangeway, C. T. Russell, Y. Khotyaintsev, P. A. Lindqvist, M. Oka, and F. D. Wilder, âMMS observations of electron-scale filamentary currents in the reconnection exhaust and near the X-line,â Geophys. Res. Lett., 43, 6060 (2016) 7. C. E. Doss, P. A. Cassak, and M. Swisdak, âParticle-in-cell simulation study of the scaling of asymmetric magnetic reconnection with in-plane flow shear,â Phys. Plasmas, 23, 082107 (2016)â¨

Ceder Gerbrand

1. A. Abdellahi, A. Urban, S. Dacek, and G. Ceder. "Understanding the Effect of Cation Disorder on the Voltage Profile of Lithium Transition-Metal Oxides." Chem. Mater., 28(15) (2016) 5373.

2. X. Li, Y. Wang, D. Wu, L. Liu, S. Bo, and G. Ceder. "Jahn-Teller assisted Na diffusion for high performance Na ion batteries." Chem. Mater., Article ASAP (2016).

3. S.-H. Bo, Y. Wang, and G. Ceder, âStructural and Na-ion conduction characteristics of Na3PSxSe4-xâ, J. Mater. Chem. A., 4 (2016) 9044.

4. A. Urban, I. Matts, A. Abdellahi, and G. Ceder, âComputational Design and Preparation of CationDisordered Oxides for High-Energy-Density Li-Ion Batteriesâ, Adv. Energy Mater., 6 (2016) 1600488.

5. A. Abdellahi, A. Urban, S. Dacek, and G. Ceder, âThe effect of cation disorder on the average Li intercalation voltage of transition-metal oxidesâ, Chem. Mater., 28(11) (2016) 3659.

6. D.-H. Seo, J. Lee, A. Urban, R. Malik, S. Kang, and G. Ceder, âThe structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materialsâ, Nature Chem., 8 (2016) 962.

7. W. D. Richards, T. Tsujimura, L. J. Miara, Y. Wang, J. C. Kim, S. P. Ong, I. Uechi, N. Suzuki, and G. Ceder, âDesign and synthesis of the superionic conductor Na10SnP2S12â, Nature Commun., 7 (2016) 11009.

8. W. D. Richards, L. J. Miara, Y. Wang, J. C. Kim, and G. Ceder, âInterface stability in solid- state batteriesâ, Chem. Mater., 28(1) (2015) 266.

9. S.-H. Bo, Y. Wang, J. C. Kim, W. D. Richards, and G. Ceder, âComputational and experimental investigations of Na-ion conduction in cubic Na3PSe4â Chem. Mater., 28(1) (2015) 252.

10. L. Miara, N. Suzuki, W. D. Richards, Y. Wang, J. C. Kim, and G. Ceder, âLi-ion conductivity in Li9S3Nâ J. Mater. Chem. A, 3(40) (2015) 20338.

Daniil A. Kitchaev, Haowei Peng, Yun Liu, Jianwei Sun, John P. Perdew, Gerbrand Ceder. "Energetics of MnO2 polymorphs in density functional theory." Physical Review B 93.4 (2016)

Chakrabarti Sukanya

"Galactoseismology: Discovery of a cluster of receding, variable halo stars", Chakrabarti, S., et al., 2016, accepted to ApJ. "Galactosesismology in the GAIA Era", Chakrabarti, S., 2016,

Formation and Evolution of Galaxy Outskirts, Proceedings IAU Syposium No. 321, editors Gil de Paz, Knapen, J.H., and Lee, J.C. "Is the Vast Polar Structure A Serious Problem for Lambda CDM?" Lipnicky, A. & Chakrabarti, S., 2016, accepted to MNRAS.

Chan Garnet

1. From plane waves to local Gaussians for the simulation of correlated periodic systems, G.H.Booth, T.Tsatsoulis, G.K. Chan, A. Grueneis, J. Chem. Phys., 145, 084111 (2016)

2. Five years of density matrix embedding theory, S. Wouters, C. A. Jimenez-Hoyos, G. K.-L. Chan, arXiv:1605.05547 (2016)

3. Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: a study with an auxiliary-field quantum Monte Carlo solver, B.-X. Zheng, J. S Kretchmer, H. Shi, S. Zhang, G. K.-L. Chan, accepted, Phys. Rev. B (2016)

4. Density matrix embedding theory for interacting electron phonon systems, B.Sandhoefer, G.K.-L.Chan, Phys. Rev. B, 94, 085115 (2016)

5. Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory, B.X.Zheng, G. K.-L. Chan, Phys. Rev. B, 93, 035126 (2016)

6. A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry, S. Wouters, C. A. Jimenez-Hoyos, Q. Sun, and G. K.-L. Chan J. Chem. Theory Comput., 12, 2706 (2016)

7. Spectral Functions of the Uniform Electron Gas via Coupled-Cluster Theory and Comparison to the GW and Related Approximations, J. McClain, J. Lischner, T. Watson, D. A Matthews, E. Ronca, S. G Louie, T. C. Berkelbach, G. K.-L. Chan, Phys. Rev. B, 93, 235139 (2016)

8. A time-dependent formulation of multi-reference perturbation theory, A. Y. Sokolov, G. K.-L. Chan, J. Chem. Phys., 144, 064102 (2016)

9. N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly (p-Phenylenevinylene), S. Guo, M. A. Watson, W. Hu, Q. Sun, G. K.-L. Chan, J. Chem. Theory Comput., 12, 1583 (2016)

Chan Henry

1. H Chan, P Kral, Self-standing nanoparticle membranes and capsules, Nanoscale

2. J He, XM Lin, H Chan, L Vukovic, P Kral, HM Jaeger, Diffusion and filtration properties of self- assembled gold nanocrystal membranes, Nano letters

3. H Chan, A Demortiere, L Vukovic, P Král, C Petit, Colloidal nanocube supercrystals stabilized by multipolar coulombic coupling, ACS nano

1. H Chan, P Kral, Self-standing nanoparticle membranes and capsules, Nanoscale

2. J He, XM Lin, H Chan, L Vukovic, P Kral, HM Jaeger, Diffusion and filtration properties of self- assembled gold nanocrystal membranes, Nano letters

3. H Chan, A Demortiere, L Vukovic, P Král, C Petit, Colloidal nanocube supercrystals stabilized by multipolar coulombic coupling, ACS nano

Chan Maria

M. J. Cherukara*, B. Narayanan*, A. Kinaci, K. Sasikumar, R. J. Harder, S. K. Gray, M. K.Y. Chan, S. K.R.S. Sankaranarayanan, âUltra-low thermal conductivity of Stanene monolayers: a molecular dynamics study using an ab-initio based bond order potential,â The Journal of Physical Chemistry Letters, DOI:10.1021/acs.jpclett.6b01562 (2016).

Chan Yuen-Dat

N. Abgrall et al., âThe Majorana Demonstrator Radioassay Program,â Nucl. Inst. Meth. Phys. Res. A 828, 22 (2016).

C. Cuesta et al., âHigh voltage testing for the Majorana Demonstrator,â Nucl. Inst. Meth. Phys. Res. A 823, 83 (2016).

N. Abgrall et al., âThe Majorana Parts Tracking Database,â Nucl. Inst. Meth. Phys. Res. A 779, 52-62 (2015).

Chang Choong-Seock

1) R. Hager, E. S. Yoon, S. Ku, E. F. DâAzevedo, P. H. Worley, C. S. Chang, J. Comp. Phys. 315, pp. 644-660 (2016)

2) R. Hager and C. S. Chang, Phys. Plasmas 23, 042503 (2016)

3) S. Ku et al., J. Comp. Phys. 315, pp. 467-475 (2016)

4) D.J. Battaglia et al., Plasma Physics and Controlled Fusion 58, 085009 (2016)

Chelikowsky James

N.S. Bobbitt and J.R. Chelikowsky: âFirst-principles study of vibrational properties and Raman spectra in Li-doped Si nanocrystals,â Chem. Phys. Lett. 646, 136 (2016).

N.S. Bobbitt and J.R. Chelikowsky: âReal-space pseudopotential study of vibrational properties and Raman spectra in Si-Ge core-shell nanocrystals,â J. Chem. Phys. 144, 124110 (2016).

A.J. Lee, Y. Sakai and J.R. Chelikowsky: âRepulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging?,â Appl. Phys. Lett. 108, 193102 (2016).

Y. Sakai, A.J. Lee and J.R. Chelikowsky: âFirst-principles non-contact atomic force microscopy image simulations with frozen density embedding theory,â Nano Lett. 16, 3242 (2016).

L. Hung, F. H. da Jornada, J. Souto-Casares, J.R. Chelikowsky and S.G. Louie: âAromatic molecules within a real-space GW-BSE formalism: The role of self-consistency and vertex corrections,â J. Chem. Phys. (in press).

Chen Hanghui

Hanghui Chen and Andrew Millis, Physical Review B 93, 045133 (2016)

Hanghui Chen and Andrew Millis, Physical Review B 93, 104111 (2016)

Hanghui Chen and Andrew Millis, Physical Review B 93, 205110 (2016)

Hanghui Chen and Andrew Millis, arXiv:1509.06650 (in press)

Chen Jacqueline

Lyra, S., Wilde, B., Kolla, H., Seitzman, J., Lieuwen T., Chen, J. H., âStructure and stabilization of hydrogen-rich transverse jets in a vitiated turbulent flow,â Combust. Flame, (2015) 162:1234-1248.

Y. Minamoto, H. Kolla, R. W. Grout, A. Gruber, and J. H. Chen, âEffect of fuel composition and differential diffusion on flame stabilization in reacting syngas jets in turbulent cross-flow,â Combustion and Flame, (2015) 162(10): 3569-3579.

Chen Wei

Following are refereed publications of mine that used NERSC resources

[1] Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment, W. Chen et al, Journal of Materials Chemistry C, in press (2016)

[2] Benchmarking of the density functional perturbation theory to enable the high-throughput screening of materials for the dielectric constant and refractive index, I. Petousis, W. Chen, G. Hautier, K. Persson, and F. Prinz, Physical Review B, 93, 115151 (2016)

[3] YCuTe2: A member of a new class of thermoelectric materials with CuTe4-based layered structure, U. Aydemir et al, Journal of Materials Chemistry A, 4, 2461-2472 (2016)

[4] Identifying different stacking sequences in few-layer CVD-grown MoS2 by low-energy atomic-resolution STEM, A. Yan, W. Chen, C. Ophus, J. Ciston, Y. Lin, K. Persson, and A. Zettl, Physical Review B: Rapid Communications, 93, 041420(R) (2016)

[5] A database to enable discovery and design of piezoelectric materials, M. de Jong, W. Chen, H. Geerlings, M. Asta, and K.A. Persson, Scientific Data, 2, 150053 (2015)

[6] Nucleation of metastable aragonite CaCO3 in seawater, W. Sun, S. Jayaraman, W. Chen, G. Ceder, and K.A. Persson, Proceedings of the National Academy of Sciences, 112 (11), 3199- 3204 (2015)

[7] Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening, H. Zhu et al, Journal of Materials Chemistry C, 3, 10554-10565 (2015)

[8] Charting the complete elastic properties of inorganic crystalline compounds, M. de Jong, W. Chen, et al, Scientific Data, 2, 150009 (2015)

[9] Effect of surface microstructure on electrochemical performance of garnet solid electrolytes, L. Cheng, W. Chen, M. Kunz, K.A. Persson, N. Tamura, G. Chen, and M. Doeff, ACS Applied Materials & Interfaces, 7 (3), 2073-2081 (2015)

[10] First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst, J. Yu, Q. Yan, W. Chen, A. Jain, J.B. Neaton, and K.A. Persson, Chemical Communications, 51, 2867-2870 (2015)

[11] Fireworks: a dynamic workflow system designed for high-throughput applications, A. Jain, S.P. Ong, W. Chen, et al, Concurrency and Computation: Practice and Experience, 27 (17) 5037-5059 (2015)

[12] Interrelationships among grain size, surface composition, air stability, and interfacial resistance of Al-substituted Li7La3Zr2O12 solid electrolytes, L. Cheng, C.H. Wu, A. Jarry, W. Chen, Y. Ye, J. Zhu, R. Kostecki, K. Persson, J. Guo, M. Salmeron, G. Chen, and M. Doeff, ACS Applied Materials & Interfaces, 7 (32), 17649-17655 (2015)

[13] PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds, H. Ding, B. Medasani, W. Chen, K.A. Persson, M. Haranczyk, and M. Asta, Computer Physics Communications, 193, 118- 123 (2015)

Chen Yang

Y. Chen, J. Chowdhury, N.~Maksimovic, S. E. Parker and W. Wan, ``Gyrokinetic-ion drift-kinetic-electron simulation of the (m = 2, n = 1) cylindrical tearing mode,'' Phys. Plasmas 23, 056101 (2016)

Benjamin J. Sturdevant, Scott E. Parker, Yang Chen, Benjamin B. Hause, âAn implicit Î´f particle-in-cell method with sub-cycling and orbit averaging for Lorentz ionsâ, Journal of Computational Physics, Volume 316, 2016, Pages 519-533

J. Chowdhury, Yang Chen, Weigang Wan, Scott E. Parker, W. Guttenfelder and J. M. Canik, âParticle-in-cell Î´f gyrokinetic simulations of the microtearing mode,â Phys. Plasmas 23, 012513 (2016)

S. E. Zemedkun, S. Che, Y. Chen, C. W. Domier, N. C. Luhmann Jr., T. Munsat, S. E. Parker, B. Tobias, W. Wan and L. Yu, ``Spatially resolved measurements of two-dimensional turbulent structures in DIII-D plasmas,'' Phys. Plasmas 22, 122508 (2015)

Cheng Hai-Ping

1. All-electron self-consistent GW in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators By: Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng; Eguiluz, AG; Kozhevnikov, A; Schulthess, TC; CHENG, Hai-Ping. PHYSICAL REVIEW B Volume: 93 Issue: 12 Article Number: 125210 Published: MAR 28 2016

2. Manipulating the Phonon Bottleneck in Graphene Quantum Dots: Phonon-Induced Carrier Relaxation within the Linear Response Theory, By: Trinastic, Jonathan P.; Chu, Iek-Heng; Cheng, Hai-Ping, JOURNAL OF PHYSICAL CHEMISTRY C Volume: 119 Issue: 39 Pages: 22357-22369 Published: OCT 1 2015

3. Molecular dynamics modeling of mechanical loss in amorphous tantala and titania-doped tantala. Trinastic, Jonathan P.; Hamdan, Rashid; Billman, Chris; Cheng;Hai-Ping, PHYSICAL REVIEW B Volume: 93 Issue: 1 Article Number: 014105 Published: JAN 25 2016

4. Water adsorption on the LaMnO3 surface, Billman, Chris R.; Wang, Yan; Cheng, Hai-Ping, JOURNAL OF CHEMICAL PHYSICS Volume: 144 Issue: 6 Article Number: 064701 Published: FEB 14 2016

Cheung Margaret

1. A. K. Manna, D. Balamurugan, M. S. Cheung and B. D. Dunietz, J. Phys. Chem. Lett. 6, 1231â1237 (2015).

Chien Andrew

[8] Nan Dun, Aiman Fang, Dirk Pleiter, Andrew A. Chien. Performance and Scalability Study of Multi-Version Snapshots on BGAS System, International Supercomputing Conference, June 2015.

[9] A. Chien, P. Balaji, P. Beckman, N. Dun, A. Fang, H. Fujita, K. Iskra, Z. Rubenstein, Z. Zheng, R. Schreiber, J. Hammond, J. Dinan, A. Laguna, D. Richards, A. Dubey, B. van Straalen, M Hoemmen, M. Heroux, K. Teranishi, A. Siegel, and J. Tramm, "Versioned Distributed Arrays for Resilience in Scientific Applications: Global View Resilience", in International Conference on Computational Science (ICCS 2015), Reykjavik, Iceland, June 2015.

[10] Aiman Fang and Andrew A. Chien, "How Much SSD Is Useful for Resilience in Supercomputersâ, in ACM Symposium on Fault-tolerance at Extreme-Scale (FTXS) associated with HPDC 2015, Portland, Oregon, June 15, 2015

[11] Hajime Fujita, Kamil Iskra, Pavan Balaji, and Andrew A. Chien, "Empirical Characterization of Versioning Architectures", in Proceedings of IEEE Cluster, September 8- 10, 2015, Chicago.

[12] Aiman Fang, Hajime Fujita and Andrew A. Chien, "Towards Understanding Post- Recovery Efficiency for Shrinking and Non-Shrinking Recovery", in Proceedings of the 8th Workshop on Resiliency in High Performance Computing (Resilience) in Clusters, Clouds, and Grids, at Euro-Par 2015, Vienna, Austria, August 24, 2015

[13] Hajime Fujita, Kamil Iskra, Pavan Balaji, and Andrew A. Chien, "Versioning Architectures for Local and Global Memory", in Proceedings of the International Conference on Parallel and Distributed Systems (ICPADS), December 2015, Melbourne, Australia.

[14] A. Chien, P. Balaji, N. Dun, A. Fang, H. Fujita, K. Iskra, Z. Rubenstein, Z. Zheng, J. Hammond, I. Laguna, D. Richards, A. Dubey, B. van Straalen, M Hoemmen, M. Heroux, K. Teranishi, A. Siegel. Exploring Versioning for Resilience in Scientific Applications: Global- view Resilience, submitted March 2015, to appear in International Journal of High- Performance Computing Applications (IJHPCA).

Ching Wai-Yim

1. Altaf Hussain, Salman Mehmood, M. Nasir Rasool, S. Aryal, Paul Rulis, and W.Y. Ching, âElectronic Structure, Mechanical and Optical Properties of CaOÂ·Al2O3 System: A First Principle Approachâ, Indian Journal of Physics, DOI 10.1007/s12648-015-0830-5. (2016).

2. J. Eifler, R. Podgornik, V. Adrian Parsegian, Roger H. French, N. Steinmetz, and W.Y. Ching, âCharge distribution and Hydrogen Bonding of a Collagen Î±2-chain in vacuum, hydrated, neutral and charged structural modelsâ, International Journal of Quantum Chemistry (2016). DOI: 10.1002/qua.25089.

3. Amit Adhikary, Sudip Mohapatra, Seng Lee, Yew San Hor, Puja Adhikari, Wai-Yim Ching, Amitava Choudhury, âMetallic Ternary Telluride with Sphalerite Superstructureâ, Inorganic Chemistry. (2016), 55, 2114-2122. DOI: 10.1021/acs.inorgchem.sb02516.

4. C. C. Dharamawardhana, M. Bakare, A. Misra, and W. Y. Ching, âNature of interatomic bonding in controlling the mechanical properties of calcium silicate hydrates.â J. American Ceram. Soc. -1-11 (2016) DOI:10.1111/jace.14214.

5. Siddharth Sundararaman, Wai-Yim Ching, Liping Huang, âMechanical Properties of Silica Glass Predicted by a Pair-wise Potential in Molecular Dynamics Simulationsâ, J. Non-Crystal. Solids. 445-446 (2016) 102-109.

6. Baral Khagendra, P. Adhikari, and Wai-Yim Ching, âComputational modeling of structure and properties of (a- SiO2)1-x(a-GeO2)x glassesâ, J. American Ceram. Soc. (2016). DOI: 10.1111/jace.14386.

7. Lokendra Poudel, Nicole F. Steinmetz, Roger H. French, V. Adrian Parsegian, R. Podgornik, Wai-Yim Ching, âImplication of the solvent effect, metal ions and topology in the electronic structure and hydrogen bonding of human telomeric G-quadruplex DNAâ, Physical Chemistry Chemical Physics, 2016, DOI: 10.1039/c6cp04357g.

8. Puja Adhikari, Xion Mo, Neng Li, Xiujian Zhao, P. Rulis and Wai-Yim Ching, âStructure and properties of a continuous random network model of amorphous zeolitic imidazolate framework (a-ZIF)â, J. Phys. Chem. C. (2016) (DOI: 10.1021/acs.jpcc.6b06337).

Choi YongMan

1. K. A. Kuttiyiel, Y. Choi, S. Hwang, G. Park, T. Yang, D. Su, K. Sasaki, R. R. Adzic, âTuning Electrocatalytic Activity of Pt Monolayer Shell by Bimetallic Ir-M (M = Fe, Co, Ni or Cu) Cores for the Oxygen Reduction Reaction,â Nano Energy, in press.

2. S.M. Hwang, Y. Choi, M. G. Kim, Y. J. Sohn, J. Y. Cheon, S. H. Joo, S. D. Yim, Sung-Dae; K. Kuttiyiel, Kurian, K. Sasaki, R. R. Adzic, Radoslav, G. Park, âEnhancement of Oxygen Reduction Activities by Pt Nanoclusters Decorated on Ordered Mesoporous Porphyrinic Carbons, â Journal of Materials Chemistry A, 4, 5869 (2016). (Selected as cover image).

Chou Mei-Yin

"Dimensional Effect on the Charge Density Waves in Ultrathin Films of TiSe2," P. Chen, Y.-H. Chan, M.-H. Wong, X.-Y. Fang, M. Y. Chou, S.-K. Mo, Z. Hussain, A.-V. Fedorov, and T.-C. Chiang, Nano Lett. (in press).

Choudhary Alok

Diana Palsetia, William Hendrix, Sunwoo Lee, Ankit Agrawal, Wei-keng Liao, and Alok Choudhary. Parallel Community Detection Algorithm Using a Data Partitioning Strategy with Pairwise Subdomain Duplication. In the 31st International Supercomputing Conference, June 2016.

Dianwei Han, Ankit Agrawal, Wei-keng Liao, and Alok Choudhary. A Novel Scalable DBSCAN Algorithm with Spark. In the 5th International Workshop on Parallel and Distributed Computing for Large Scale Machine Learning and Big Data Analytics, held in conjunction with the International Parallel & Distributed Processing Symposium, May 2016.

Claffy Kimberly

1. A. Dainotti, K. Benson, A. King, B. Huffaker, E. Glatz, X. Dimitropoulos, P. Richter, A. Finamore, and A. Snoeren, "Lost in Space: Improving Inference of IPv4 Address Space Utilization", IEEE Journal on Selected Areas in Communications (JSAC), vol. 34, no. 6, pp. 1862--1876, Jun 2016.

3. A. Dainotti, A. King, K. Claffy, F. Papale, and A. Pescap , "Analysis of a "/0" Stealth Scan from a Bonnet", IEEE/ACM Transactions on Networking, vol. 23, no. 2, pp. 341--354, Apr 2015. An earlier version of this paper was presented in the proceedings of the Internet Measurement Conference (IMC) in 2012.

4. K. Benson, A. Dainotti, k. claffy, A. Snoeren, and M. Kallitsis, "Leveraging Internet Background Radiation for Opportunistic Network Analysis", in Internet Measurement Conference (IMC), Oct 2015. To be presented at IMC 2015.

5. T. Zseby, F. Vázquez, A. King, and k. claffy, "Teaching Network Security With IP Darkspace Data", IEEE Transactions on Education, vol. 59, no. 1, pp. 1--7, Feb 2016.

7. C. Orsini, A. King, D. Giordano, V. Giotsas, and A. Dainotti, "BGPStream: a software framework for live and historical BGP data analysis", in Internet Measurement Conference (IMC), Nov 2016.

8. A. Dainotti, K. Benson, A. King, B. Huffaker, E. Glatz, X. Dimitropoulos, P. Richter, A. Finamore, and A. Snoeren, "Lost in Space: Improving Inference of IPv4 Address Space Utilization", IEEE Journal on Selected Areas in Communications (JSAC), vol. 34, no. 6, pp. 1862--1876, Jun 2016.

Cohen Samuel

1. G.A. Wurden et al., "A new vision for fusion energy research: fusion rocket engines for planetary defense," J Fusion Energy (2016) 35: 123.

2. S.A. Cohen, et al., âReducing neutron emission from small fusion rocket engines,â Proc. 66th International Astronautical Congress (Jerusalem, Il, Oct 2015) IAC-15,C4.7-C3.5,9,x28852.

Colella Phillip

A fourth order Cartesian grid embedded boundary method for Poisson's equation Dharshi Devendran, Daniel T. Graves, Hans Johansen, Terry Ligocki Submitted to CAMCOS, 2016

Anshu Dubey, Hajime Fujita, Daniel T. Graves, Andrew Chien Devesh Tiwari, "Granularity and the Cost of Error Recovery in Resilient AMR Scientific Applications", SuperComputing 2016, August 10, 2016,

G.V. Vogman, P. Colella, and U. Shumlak. ``High-order continuum Vlasov-Maxwell simulations of collisionless plasmas.'' 57th Annual American Physical Society (APS) Division of Plasma Physics Conference -- Savannah, GA, Nov 2015

B. Lo, V. Minden, and P. Colella, A real-space greenâs function method for the numerical solution of maxwellâs equations, Communications in Applied Mathematics and Computational Science, 11-2 (2016), pp. 143â170.

Andrew Myers, Phillip Colella, Brian Van Straalen, "A 4th-Order Particle-in-Cell Method with Phase-Space Remapping for the Vlasov-Poisson Equation", submitted to SISC, February 1, 2016,

Andrew Myers, Phillip Colella, Brian Van Straalen, "The Convergence of Particle-in-Cell Schemes for Cosmological Dark Matter Simulations", The Astrophysical Journal, Volume 816, Issue 2, article id. 56, 2016,

Collins William

1. Ferguson, J. O., C. Jablonowski, H. Johansen, P. McCorquodale, P. Colella, P. A. Ullrich (2016), âAnalyzing the Adaptive Mesh Refinement (AMR) characteristics of a high-order 2D cubed-sphere shallow-water model.â Monthly Weather Review, doi:10.1175/MWR-D-16-0197.1

2. Huang, X., A. M. Rhoades, P. A. Ullrich, and C. M. Zarzycki (2016). An evaluation of the variable-resolution-CESM for modeling Californiaâs climate, J. Adv. Model. Earth Syst., 8, doi:10.1002/2015MS000559.

3. Jeevanjee, N., D.M. Romps (2015). âEffective buoyancy at the surface and aloft,â Quarterly Journal of the Royal Meteorological Society, in press. doi:10.1002/qj.2683.

4. Langhans, W., D.M. Romps (2015). âThe origin of water vapor rings in tropical oceanic cold pools.â In press. Geophysical Research Letters. doi:10.1002/2015GL065623.

5. Lauritzen, P. H., J.T. Bacmeister, P.F. Callaghan, and M.A. Taylor, (2015). NCAR_Topo (v1.0): NCAR global model topography generation software for unstructured grids, Geosci. Model Dev., 8, 3975-3986, doi:10.5194/gmd-8- 3975-2015.

6. Lin, G., K. Zhang, H. Wan, Y. Qian, S. Ghan. "Can nudging be used to quantify model sensitivities in precipitation and cloud forcing?." Journal of Advances in Modeling Earth Systems (2016). DOI: 10.1002/2016MS000659.

7. Mundt, M., M. Boslough, M. Taylor, E. Roesler (2015). âA modification to the remapping of Gauss-Lobatto nodes to the cubed sphere,â to appear in the Sandia National Laboratories 2015CCR (Center for Computing Research) Summer Proceedings..

8. Rhoades, A.M., X. Huang, P.A. Ullrich and C.M. Zarzycki (2015): âCharacterizing Sierra Nevada Snowpack Using Variable-Resolution CESM.â In press. J. Appl. Meteor. Clim. doi:10.1175/JAMC-D-15-0156.1.

9. Romps, D. M. (2016). The Stochastic Parcel Model: A deterministic parameterization of stochastically entraining convection, J. Adv. Model. Earth Syst., 8, doi:10.1002/2015MS000537.

10. Romps, D.M. (2016). âClausius-Clapeyron scaling of CAPE from analytical solutions to RCE.â Journal of the Atmospheric Sciences, DOI: http://dx.doi.org/10.1175/JAS-D-15-0327.1.

11. Sarje, A., D. Jacobsen, S.W. Williams, T. Ringler, L. Oliker, D. Jacobsen, "Exploiting Thread Parallelism for Ocean Modeling on Cray XC Supercomputersâ, Cray Users Group, London, England, May 8-12, 2016. [Conference Proceedings]

12. Ullrich, P.A., D. Devendran, H. Johansen (2016). âArbitrary-Order Conservative and Consistent Remapping and a Theory of Linear Maps, Part 2.â Mon. Weather Rev. DOI: http://dx.doi.org/10.1175/MWR-D-15-0301.1

13. Zhang, K., C. Zhao, H. Wan, Y. Qian, R. C. Easter, S. J. Ghan, K. Sakaguchi, and X. Liu (2015): âQuantifying the impact of sub-grid surface wind variability on sea salt act and dust emissions in CAM5,â Geosci. Model Dev. Discuss., 8, 7249-7312, doi:10.5194/gmdd-8-7249-2015.

Xu, X., W.J. Riley, C.D. Koven, et al. (2016) A multi-scale comparison of modeled and observed seasonal methane emissions in northern wetlands, Biogeosciences, doi:10.5194/bg-13-5043-2016.

Compo Gilbert

Brönnimann, S., A. M. Fischer, E. Rozanov, P. Poli, G. P. Compo, P. D. Sardeshmukh, 2015: Southward shift of the Northern tropical belt from 1945 to 1980. Nature Geoscience, 8, 969-974, doi: 10.1038/NGEO2568.

Wegmann, M., S. Brönnimann, and G.P. Compo, 2016: Tropospheric circulation during the early twentieth century Arctic warming. Cli. Dyn., in press, doi:10.1007/s00382-016-3212-6.

Turney, C.S.M., R.T. Jones, D. Lister, P. Jones, A.N. Williams, A. Hogg, Z. A. Thomas, G.P. Compo, X. Yin, C.J. Fogwill, 2016: Anomalous mid-twentieth century atmospheric circulation change over the South Atlantic compared to the last 6000 years. Env. Res. Lett., in press, doi:10.1088/1748-9326/11/6/064009.

Giese, B.S., H.F. Seidel, G.P. Compo, and P.D. Sardeshmukh, 2016: An ensemble of ocean reanalyses for 1815-2013 with sparse observational input. J. Geophys. Res. Oceans, in press, doi:10.1002/2016JC012079.

Cooper Valentino

1. X. Li, A. A. Puretzky, X. Sang, S. KC, M. Tian, F. Ceballos, M. Mahjouri-Samani, K. Wang, R. R. Unocic, H. Zhao, G. Duscher, V. R. Cooper, C. Rouleau, D. B. Geohegan and K. Xiao Suppression of defects and deep levels using isoelectronic tungsten substitution in monolayer MoSe2 Adv. Funct. Mater. , (accepted 2016)

2. V. R. Cooper, B. K. Voas, C. A. Bridges, J. R. Morris and S. P. Beckman First principles materials design of novel functional oxides J. Adv. Dielect. 6, 1650011 (2016)

3. H. L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh and V. R. Cooper Tunable one-dimensional electron gas carrier densities at nanostructured oxide interfaces Sci. Rep. 6, 25452 (2016)

4. A. Glavic, H. Dixit, V. R. Cooper and A. A. Aczel Constructing a magnetic handle for antiferromagnetic manganites Phys. Rev. B 93, 140413(R) (2016)

5. J. R. Petrie, V. R. Cooper, J. W. Freeland, T. L. Meyer, Z. Zhang, D. A. Lutterman, and H. N. Lee Enhanced bifunctional oxygen catalysis in strained LaNiO3 perovskites J. Am. Chem. Soc. 138, 2488 (2016)

6. B. Grosso, V. R. Cooper, P. Pine, A. Hashibon, Y. Yaish and J. Adler Visualization of electronic density Comput. Phys. Commun. 195, 1 (2015)

Cowan Benjamin

Kent P. Wootton, Ziran Wu, Benjamin M. Cowan, Adi Hanuka, Igor V. Makasyuk, Edgar A. Peralta, Ken Soong, Robert L. Byer, And R. Joel England, "Demonstration of acceleration of relativistic electrons at a dielectric microstructure using femtosecond laser pulses," Opt. Lett. 41, 2696 (2016)

Cramer Stephen

"Docking and migration of carbon monoxide in nitrogenase: the case for gated pockets from infrared spectroscopy and molecular dynamics." Biochemistry. 2015 Jun 2;54(21):3314-9

Crivelli Silvia

S. Mirzaei, T. Sidi, C. Keasar, and S. Crivelli (2016) Purely Structural Protein Scoring Functions Using Support Vector Machine and Ensemble Learning. IEEE/ACM Transactions on Computational Biology and Bioinformatics

S.N. Crivelli, D. Bhattacharya, L. Blake, L. Bortot, G. Chopra, R. Faccioli, E. Faraggi, Sambit Ghosh, Soma Ghosh, Y. He, L. Heo, C. Keasar, M. Khan, F. Khatib, G. Khoury, C. Kieslich, P. Krupa, G.R. Lee, J. Li, A. Lipska, A. Liwo, L. McGuffin, M. Mirdita, M.A. Mozolewska, S. Ovchinnikov, A. Shah, A.K. Sieradzan, J. Smadbeck, P. Tamamis, N. Trieber, B. Wallner, T. Wirecki, Y. Yin, Y. Zhang, J. Bacardit, M. Baranowski, N. Chapman, S. Cooper, A. Defelicibus, J. Flatten, R. Ganzynkowicz, A. GieÅdoÅ, B. Koepnick, Z. PopoviÄ, M. Ålusarz, R. Ålusarz, B. Zaborowski, D. Baker, J. Cheng, C. Czaplewski, A. Delbem, C.A. Floudas, A. Kloczkowski, S. OÅdziej, M. Levitt, H.A. Scheraga, C. Seok, J. SÃ¶eding, S. Vishveshwara, and Foldit Players. (2016) A View of CASP11 Through the WeFold Lenses.

Cummings Peter

1. "Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces." N. C. Osti, M. Naguib, A. Ostadhossein, Y. Xie, P. R.C. Kent, B. Dyatkin, G. Rother, W. T. Heller, A. C.T. van Duin, Y. Gogotsi, and E. Mamontov. ACS Applied Materials & Interfaces 8 8859 (2016).

2. "Control of Electronic Properties of 2D Carbides (MXenes) by Manipulating their Transition Metal Layers,"B. Anasori, C. Shi, E. J. Moon, Y. Xie, C. A. Voigt, P. R. C. Kent, S. J. May, S. J. L. Billinge, M. W. Barsoum, and Y. Gogotsi. Nanoscale Horizons 1 227 (2016).

3. "Nanoscale elastic changes in two-dimensional Ti3C2Tx (MXene) pseudocapacitive electrodes," J. Come, Y. Xie, S. Jesse, S. V. Kalinin, P. R. C. Kent, and N. Balke J. Come, Y. Xie, M. Naguib, S. Jesse, S. V. Kalinin, Y. Gogotsi, P. R. C. Kent, and N. Balke. Advanced Energy Materials 6 1502290 (2016).

4. "Enhancing graphene capacitance by nitrogen: effects of doping configuration and concentration," Zhan, C.; Zhang, Y.; Cummings, P. T.; Jiang, D. Phys. Chem. Chem. Phys. 2016, 18 (6), 4668â4674.

5. "Influence of Surface Oxidation on Ion Dynamics and Capacitance in Porous and Nonporous Carbon Electrodes," Dyatkin, B.; Zhang, Y.; Mamontov, E.; Kolesnikov, A. I.; Cheng, Y.; Meyer, H. M.; Cummings, P. T.; Gogotsi, Y. J. Phys. Chem. C 201

6, acs.jpcc.6b01204. 6. "Contribution of Dielectric Screening to the Total Capacitance of Few-Layer Graphene Electrodes," Zhan, C.; Jiang, D. E., J. Phys. Chem. Lett., 7, 789â794 (2016). Accepted

7. "Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene," X. Sang, Y. Xie, M. Lin, M. Alhabeb, K. L. Van Aken, Y. Gogotsi, P. R.C. Kent, K. Xiao, and R. R. Unocic. Accepted in ACS Nano (2016).

8. "Understanding the pseudocapacitance of RuO2 from joint density functional theory," Zhan, C.; Jiang, D. E., J. Phys. Condens. Matter, in press (2016).

9. âRelationship Between Pore Size and Reversibile and Irreversibile Immobilizaiton of Ionic Liquid Electrolytes in Porous Carbon Under Applied Electric Potentialâ Shannon M. Mahurin, Eugene Mamontov, Matthew W. Thompson, Pengfei Zhang, C. Heath Turner, Peter T. Cummings, Sheng Dai, accepted, Applied Physics Letters (2016)

R. Hartkamp, T. C. Moore, C. R. Iacovella, M. A. Thompson, P. A. Bulsara, D. J. Moore, C. McCabe, âInvestigating the Structure of Multicomponent Gel Phase Lipid Bilayersâ, Biophysical Journal, 2016, 111(4), 813-823. Selected for cover: Biophysical Journal, Vol. 111, No. 4 (23 August 2016).

A. Z. Summers, C. R. Iacovella, M. R. Billingsley, S. T. Arnold, P. T. Cummings, C. McCabe, âInfluence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Studyâ, Langmuir, 2016, 32(10), 2348-2359.

T. C. Moore, C.R. Iacovella, R. Hartkamp, A. L. Bunge, C .McCabe, âA Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NSâ Journal of Physical Chemistry B, in press, DOI:10.1021/acs.jpcb.6b08046.

C. Klein, J. Sallai, T. J. Jones, C. R. Iacovella, C. McCabe, P. T. Cummings. âA hierarchical, component based approach to screening properties of soft matter." Mol. Mod. and Sim.: Applications and Perspectives, 2016, 79-92.

Guo, C. Q., Wu, C. Y., Chen, M. J., Zheng, T., Chen, N. Cummings, P. T., "Molecular modeling of fibronectin adsorption on topographically nanostructured rutile (110) surfaces," Applied Surface Science, 2016, 384, 36-44.

Zheng, T., Wu, C. Y., Chen, M. J., Zhang, Y. Cummings, P. T., "A DFT study of water adsorption on rutile TiO2 (110) surface: The effects of surface steps," Journal of Chemical Physics, 2016, 145, Art. No. 044702.

Zheng, T., Wu, C. Y., Chen, M. J., Zhang, Y. Cummings, P. T., "Molecular mechanics of the cooperative adsorption of a Pro-Hyp-Gly tripeptide on a hydroxylated rutile TiO2(110) surface mediated by calcium ions," Physical Chemistry Chemical Physics, 2016, 18, 19757-19764.

Curet-Arana Maria

1.) Y. Santiago-RodrÃguez, E. Barreto-RodrÃguez, M.C. Curet-Arana, Quantum Mechanical Study of CO2 and CO Hydrogenation on Cu(111) Surfaces Doped with Ga, Mg, and Ti, Journal of Molecular Catalysis A: Chemical, 2016, DOI: 10.1016/j.molcata.2016.07.005

2.) B. Montejo-Valencia, J.L. Salcedo, M.C. Curet-Arana, DFT Study of Closed and Open Sites of BEA, FAU, MFI, and BEC Zeolites Substituted with Tin and Titanium, Journal of Physical Chemistry C, 2016, 120 (4), 2176â2186, DOI: 10.1021/acs.jpcc.5b09815

3.) P. Meza-Morales, A. Santana-Vargas, M.C. Curet-Arana, DFT Analysis of Coordination Polymer Ligands: Unraveling the Electrostatic Properties and their Effect on CO2 Interaction, Adsorption, 2015, 21(6-7), 533-546. DOI: 10.1007/s10450-015-9692-6

4.) Y. Santiago, M.C. Curet-Arana, Quantum Mechanical Study of the Reaction of CO2 and Ethylene Oxide Catalyzed by Metal-Salen Complexes: Effect of the Metal Center and the Axial Ligand, React. Kinet. Mech. Catal., 2015, 116(2), 351-370. DOI: 10.1007/s11144-015-0904-6

5.) B. Montejo-Valencia, M.C. Curet-Arana, DFT Study of the Lewis Acidities and Relative Hydrothermal Stabilities of BEC and BEA Zeolites Substituted with Ti, Sn, and Ge, J. Phys. Chem. C. 2015, 119(8) 4148-4157. DOI: 10.1021/jp512269s Publications accepted: 1.) P.J. Meza-Morales, D.A. GÃmez-GualdrÃn, R.A. Arrieta-Perez, A.J. Hernandez-Maldonado, R.Q. Snurr, M.C. Curet-Arana, CO2 Adsorption-induced Structural Changes on Coordination Polymer Ligands Elucidated via Molecular Simulations and Experiments, Submitted to Dalton Transactions, 2016. 2.) HernÃ¡ndez-Maldonado, A.; Curet-Arana, M.C. âRigid and Flexible Nanoporous and Nanostructured Adsorbents for Gas Separation and Storageâ book chapter submitted to be included in âHigh Performance Nanostructured Materialsâ, Meador, M., Ed., Springer Verlag, 2015.

Curfman Mcinnes Lois

@inproceedings{MaySananRuppKnepleySmith2016, title = {Extreme-Scale Multigrid Components within PETSc}, author = {Dave A. May and Patrick Sanan and Karl Rupp and Matthew G. Knepley and Barry F. Smith}, booktitle = {Proceedings of the Platform for Advanced Scientific Computing Conference}, series = {PASC '16}, isbn = {978-1-4503-4126-4}, location = {Lausanne, Switzerland}, pages = {5:1--5:12}, articleno = {5}, numpages = {12}, url = {http://doi.acm.org/10.1145/2929908.2929913}, doi = {10.1145/2929908.2929913}, acmid = {2929913}, publisher = {ACM}, address = {New York, NY, USA}, keywords = {GPU, HPC, agglomeration, coarse-level solver, multigrid, parallel computing, preconditioning}, year = {2016} }

Dagdigian Paul

1. P. J. Dagdigian, J. Klos, M. R. Wartime, and M. H. Alexander, "Accurate transport properties for O(3P)-H and O(3P)-H2," J. Chem. Pays. (submitted). 2. P. J. Dagdigian, "Quantum scattering calculations of transport properties for the H-N2 and H-CH4 collision pairs," J. Phys. Chem. A (submitted).

Damrauer Niels

Damrauer, N. H.; Snyder, J. L. Symmetry-Directed Control of Electronic Coupling for Singlet Fission in Covalent Bis-Acene Dimers J. Phys. Chem. Lett. 2015, 6, 4456-4462.

Davidson Ronald

1. âRecent Progress in Understanding Electron Thermal Transport in NSTX" by Yang Ren, Elena Belova, Nikolai Gorelenkov, et al., submitted to Nucl. Fusion (2016).

2. Coupling of Neutral-beam-driven Compressional AlfvÃ©n Eigenmodes to Kinetic AlfvÃ©n Waves in NSTX and Energy Channelling, E. V. Belova, N. N. Gorelenkov, N. A. Crocker, J. B. Lestz, E. D. Fredrickson, K. Tritz, Proceedings of the 26th Int. Conf. Kyoto Japan, 2016 (International Atomic Energy Agency, Vienna, 2016).

Debusschere Bert

K.Morris,F.Rizzi,K.Sargsyan,K.Dahlgren,P.Mycek,C.Safta,O.P.LeMaÃtre,O.M.KnioandB.J.Debusschere - âScalability of Partial Differential Equations Preconditioner Resilient to Soft and Hard Faultsâ, International Supercomputing Conference (ISC), Frankfurt, 2016.

F. Rizzi, K. Morris, K. Sargsyan, P. Mycek, C. Safta, O.P. Le MaÃtre, O.M. Knio and B.J. Debusschere - âULFM- MPI Implementation of a Resilient Task-Based Partial Differential Equations Preconditionerâ, Fault Tolerance for HPC at eXtreme Scale (FTXS) Workshop, 19-26, 2016.

F.Rizzi,K.Morris,K.Sargsyan,P.Mycek,C.Safta,O.P.LeMaÃtre,O.M.Knio and B.J.Debusschere - âExploring the Interplay of Resilience and Energy Consumption for a Task-Based Partial Differential Equations Preconditionerâ, Workshop on Parallel Programming for Resilience and Energy Efficiency (PP4REE), co- located with PPoPP16, 2016.

F. Rizzi, K. Morris, K. Sargsyan, P. Mycek, C. Safta, O.P. Le MaÃtre, O.M. Knio and B.J. Debusschere - âPartial Differential Equations Preconditioner Resilient to Soft and Hard Faultsâ, 2015 IEEE International Conference on Cluster Computing, 552-562, 2015.

F.Rizzi,K.Morris,K.Sargsyan,P.Mycek,C.Safta,H.N.Najm,O.P.LeMaÃtre,O.M.KnioandB.J.Debusschere - âPDE Preconditioner Resilient to Soft and Hard Faultsâ, Poster, International Conference for High Performance Computing, Networking, Storage and Analysis, accepted, 2015.

Deelman Ewa

D. Krol, R. Ferreira da Silva, E. Deelman, and V. E. Lynch, Workflow Performance Profiles: Development and Analysis, in Euro-Par 2016: Parallel Processing Workshops, , 2016.

A. Mandal, P. Ruth, I. Baldin, D. Krol, G. Juve, R. Mayani, R. Ferreira da Silva, E. Deelman, J. Meredith, J. Vetter, V. Lynch, B. Mayer, J. Wynne III, M. Blanco, C. Carothers, J. LaPre, and B. Tierney, Toward and End-to-end Framework for Modeling, Monitoring, and Anomaly Detection for Scientific Workflows, in Workshop on Large-Scale Parallel Processing (LSPP 2016), 2016, pp. 1370-1379.

P. Gaikwad, A. Mandal, P. Ruth, G. Juve, D. Krol, and E. Deelman, Anomaly Detection for Scientific Workflow Applications on Networked Clouds, in IEEE 2016 International Conference on High Performance Computing & Simulation (HPCS 2016), 2016.

Delaire Olivier

D. Bansal, C.W. Li, A.H. Said, D.L. Abernathy, J. Yan, and O. Delaire, âElectron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7-xTexâ, Phys. Rev. B92, 214301 (2015) â DOI:10.1103/PhysRevB.92.214301

O. Delaire, I. I. Al-Qasir, A. F. May, C. W. Li, B. C. Sales, J. L. Niedziela, J. Ma, M. Matsuda, D. L. Abernathy, and T. Berlijn, âHeavy-impurity resonance, hybridization, and phonon spectral functions in Fe1âxMxSi (M=Ir, Os)â, Phys. Rev. B 91, 094307 (2015) â DOI:10.1103/PhysRevB.91.094307

Delaire, O, Marty, K, Stone, MB, Kent, PRC, Lucas, MS, Abernathy, DL, Mandrus, D, and Sales, BC. "Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder." Proceedings of the National Academy of Sciences of USA 108, no. 12 (2011): 4725-4730.

Demmel James

Reconstructing Householder Vectors from Tall-Skinny QR J. Par. Distr. Comp. Aug 2015

Grey Ballard, James Demmel, Laura Grigori, Mathias Jacquelin, and Hong Diep Nguyen (available at dx.doi.org/10.1016/j.jpdc.2015.06.003)

) Paper: CA-SVM: Communication-avoiding support vector machines on clusters International Parallel & Distributed Processing Symposium (IPDPS'15), May 2015 Yang You, James Demmel, Kenneth Czechowski, Le Song, Richard Vuduc [Best Paper Award]

Detmold William

S. Meinel, D. van Dyk, ``Using $\Lambda_b\to \Lambda\mu^+\mu^-$ data within a Bayesian analysis of $Delta B = Delta S = 1$ decays,'' Phys. Rev. D 94, 013007 (2016)

W. Detmold, S. Meinel, ``$\Lambda_b \to \Lambda \ell^+ \ell^-$ form factors, differential branching fraction, and angular observables from lattice QCD with relativistic $b$ quarks,'' Phys. Rev. D 93, 074501 (2016)

Devanathan Ram

1. R. Devanathan, D. Chase-Woods, Y. Shin, and D. W. Gotthold, âMolecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow,â Scientific Reports 6 (2016) 29484.

Devereaux Thomas

M. Claassen, C. Jia, B. Moritz, T.P. Devereaux, "All-Optical Materials Design of Chiral Edge Modes in Transition-Metal Dichalcogenides," arXiv:1603.04457 (accepted in Nature Communications) Z. Wang, S. McKeown Walker, A. Tamai, Y. Wang, Z. Ristic, F.Y. Bruno, A. de la Torre, S. RiccÃ, N. C. Plumb, M. Shi, P. Hlawenka, J. SÃ¡nchez-Barriga, A. Varykhalov, T. K. Kim, M. Hoesch, P. D. C. King, W. Meevasana, U. Diebold, J. Mesot, B. Moritz, T. P. Devereaux, M. Radovic and F. Baumberger, "Tailoring the Nature and Strength of Electron-Phonon Interactions in the SrTiO3(001) Two-Dimensional Electron Liquid," Nature Materials 15, 835 (2016)

H.Y. Huang, C.J. Jia, Z.Y. Chen, K. Wohlfeld, B. Moritz, T.P. Devereaux, W.B. Wu, J. Okamoto, W.S. Lee, M. Hashimoto, Y. He, Z.X. Shen, Y. Yoshida, H. Eisaki, C.Y. Mou, C.T. Chen, D.J. Huang, "Raman and fluorescence characteristics of resonant inelastic X-ray scattering from doped superconducting cuprates," Scientific Reports 6, 19657 (2016)

C. J. Jia, K. Wohlfeld, Y. Wang, B. Moritz, T. P. Devereaux, "Using RIXS to Uncover Elementary Charge and Spin Excitations," Physical Review X 6, 021020 (2016)

Y. Wang, B. Moritz, C.-C. Chen, C. J. Jia, M. van Veenendaal, T. P. Devereaux, "Using Nonequilibrium Dynamics to Probe Competing Orders in Mott-Peierls System," Physical Review Letters 116, 086401 (2016)

Y. F. Kung, C.-C. Chen, Yao Wang, E.W. Huang, E. A. Nowadnick, B. Moritz, R. T. Scalettar, S. Johnston, and T. P. Devereaux, âCharacterizing the three-orbital Hubbard model with determinant quantum Monte Carlo,â Physical Review B 93, 155166 (2016)

Y. F. Kung, E. A. Nowadnick, C. J. Jia, S. Johnston, B. Moritz, R. T. Scalettar, and T. P. Devereaux, âDoping evolution of spin and charge excitations in the Hubbard model,â Physical Review B 92, 195108 (2015)

Ding Hepeng

[1] A. Vattre, T. Jourdan, H. Ding, C. Marinica, and M. J. Demkowicz, âNon Random Walk Diffusion Enhances the Sink Strength of Semicoherent Interfacesâ, Nature Communications 7, 10424 (2016)

[2] K. Lin, H. Ding, and M. J. Demkowicz, "Formation, migration, and clustering energies of interstitial He in Î±-quartz and Î-cristobaliteâ, Journal of Nuclear Materials 479, 224 (2016)

Doren Douglas

âDFT Study of Solvent Effects in Acid-Catalyzed DielsâAlder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydrideâ, T. Salavati-fard, S. Caratzoulas, and D. J. Doren, J. Phys. Chem. A 119, 9834 (2015).

Dorland William

NF Loureiro, William Dorland, Luis Fazendeiro, Anjor Kanekar, Alfred Mallet, MS Vilelas, A Rocco, Viriato: A FourierâHermite spectral code for strongly magnetized fluidâkinetic plasma dynamics, Comp. Phys. Comm., 206:45:2016.

George J Wilkie, William Dorland, Fundamental form of the electrostatic Î´f-PIC algorithm and discovery of a converged numerical instability, PoP, 23:052111:2016

GJ Wilkie, IG Abel, EG Highcock, William Dorland, Fundamental form of the electrostatic Î´f-PIC algorithm and discovery of a converged numerical instability, JPP, 81:905810306:2015

George J. Wilkie, Ian G. Abel, Matt Landreman and William Dorland, Transport and deceleration of fusion products in microturbulence, PoP, 23:060703:2016. (Editor's pick)

H. Hietala, J. F. Drake, T. D. Phan, J. P. Eastwood and J. P. McFadden, Ion temperature anisotropy across reconnection exhaust jets, Geophys. Res. Lett. 42, 7239, 2015 (doi:10.1002/2015GL065168).

C. C. Haggerty, M. A. Shay, J. F. Drake, T. D. Phan and C. T. McHugh, The competition of electron and ion heating during magnetic reconnection, Geophys. Res. Lett. 42, doi:10.1002/2015GL065961, 2015.

J. T. Dahlin, J. F. Drake and M. Swisdak, Electron Acceleration in 3D Magnetic Reconnection with a Guide Field, Phys. Plasmas Lett. 22, 100704, 2015.

G. T. Roberg-Clark, J. F. Drake, Christopher S. Reynolds and M. Swidak, Suppression of thermal conduction in high beta plasma, ApJ Lett., in press, 2016.

M Landreman and A H Boozer, "Efficient magnetic fields for supporting toroidal plasmas," Physics of Plasmas 23, 032506 (2016).

N A Pablant, A Dinklage, M Landreman, et al, and the W7-X team, "Investigation of the core radial electric field in Wendelsetin 7-X plasmas," 43rd European Physical Society Conference on Plasma Physics, Leuven (2016). http://ocs.ciemat.es/EPS2016PAP/pdf/P4.013.pdf

A Dinklage, M Landreman, et al, and the W7-X Team, "Core confinement in Wendelstein 7-X limiter plasmas," 43rd European Physical Society Conference on Plasma Physics, Leuven (2016). http://ocs.ciemat.es/EPS2016PAP/pdf/O2.107.pdf

G J Wilkie, I G Abel, M Landreman, and W Dorland, "Microturbulence-induced modifications to the alpha particle distribution," 43rd European Physical Society Conference on Plasma Physics, Leuven (2016). http://ocs.ciemat.es/EPS2016PAP/pdf/P2.048.pdf

G Merlo, O Sauter, S Brunner, A Burckel, Y Camenen, FJ Casson, W Dorland, E Fable, T GÃ¶rler, F Jenko, AG Peeters, D Told, L Villard, Linear multispecies gyrokinetic flux tube benchmarks in shaped tokamak plasmas, PoP, 23:032104:2016.

Edwards Robert

1) Isoscalar $\pi\pi$ scattering and the $\sigma$ resonance from QCD By Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, David J. Wilson. arXiv:1607.05900, submitted to Phys.Rev.Lett. 1) The $\pi\pi\rightarrow \pi\gamma^\ast$ amplitude and the resonant $\rho\rightarrow\pi\gamma^\ast$ transition from lattice QCD By Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, Christian J. Shultz, Christopher E. Thomas, David J. Wilson. Phys.Rev. D93 (2016) 11, 114508

2) An $a_0$ resonance in strongly coupled $\pi\eta$, $\K\bar{K}$ scattering from lattice QCD By Jozef J. Dudek, Robert G. Edwards, David J. Wilson. Phys.Rev. D93 (2016) 11, 114508

3) The resonant $\pi^+\gamma\right\pi^+\pi^0$ amplitude from Quantum Chromodynamics By Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, Christian J. Shultz, Christopher E. Thomas, David J. Wilson. Phys.Rev.Lett. 115 (2015)

4) Coupled $\pi\pi$, $K\bar{K}$ scattering in $P$-wave and the $\rho$ resonance from lattice QCD By David J. Wilson, Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, Christopher E. Thomas. Phys.Rev. D92 (2015) 9, 094502

Fanfarillo Alessandro

Fanfarillo A., Del Vento D., Nichols P., (2016) "Optimizing Communication and Synchronization in CAF Applications", COMHPC 16, submitted. - Cardellini V., Fanfarillo A., Filippone S., (2016) "Heterogeneous CAF-based Load Balancing on Intel Xeon Phi", AsHES 16.

Feldman Daniel

Kahn, B.H., X.L. Huang, G.L. Stephens, W.D. Collins, D.R. Feldman, H. Su, S. Wong, Q. Yue (2016), ENSO regulations of far- and mid-infrared contributions to clear-sky OLR, Geophysical Research Letters, 43, doi:10.1002/2016GL070263.

Pincus, R., P.M. Forster, B. Stevens (2016) The Radiative Forcing Model Intercomparison Project (RFMIP): Experimental Protocol for CMIP6, GeoSci. Mod. Dev.,:doi:10.5194/gmd-2016-88

Fernandez Rodrigo

1) Super-Eddington stellar winds driven by near-surface energy deposition Authors: E. Quataert, R. Fernandez, D. Kasen, H. Klion, B. Paxton Journal: Monthly Notices of the Royal Astronomical Society, 458, 1214 (2016)

2) Electromagnetic signatures of neutron star mergers in the advanced LIGO era Authors: R. Fernandez, B. Metzger Journal: Annual Review of Nuclear and Particle Science, in press, arXiv:1512.05435

3) Production of the entire range of r-process nuclides by black hole accretion disk outflows from neutron star mergers Authors: M.-R. Wu, R. Fernandez, G. Martinez-Pinedo, B. Metzger Journal: Monthly Notices of the Royal Astronomical Society, in press, arXiv: 1607.05290

Fiorucci Simon

"Results from a search for dark matter in LUX with 332 live days of exposure" (2016), submitted to PRL, arXiv:1608.07648 "Low-energy (0.7-74 keV) nuclear recoil calibration of the LUX dark matter experiment using D-D neutron scattering kinematics" (2016), submitted to PRC, arXiv:1608.05381

"Chromatographic separation of radioactive noble gases from xenon" (2016), submitted to Astropart. Phys., arXiv:1605.03844 "First spin-dependent WIMP-nucleon cross section limits from the LUX experiment" (2016), Phys. Rev. Lett. 116, 161302, arXiv:1602.0348

"Improved WIMP scattering limits from the LUX experiment" (2015), Phys. Rev. Lett. 116, 161301, arXiv:1512.03506

"Tritium calibration of the LUX dark matter experiment" (2016), Phys. Rev. D 93, 072009, arXiv:12512:03133 "FPGA-based Trigger System for the LUX Dark Matter Experiment" (2015), NIMA 818, Pg.57-67, arXiv:1511.03541

Fleming Graham

K. Amarnath, D. I. G. Bennett, A. R. Schneider, and G. R. Fleming, "Multiscale model of light harvesting by photosystem II in plants," PNAS 113 (5) 1156-1161 (2015)

Freericks James

A. F. Kemper, H. R. Krishnamurthy, J. K. Freericks. âThe role of average time dependence on the relaxation of excited electron populations in nonequilibrium many-body physics.â Fortschr. Phys. (2016) DOI:10.1002/prop.201600042

Alexander Kemper and James Freericks, "Relationship between Population Dynamics and the Self-Energy in Driven Non-Equilibrium Systems", Entropy 18, 180 (2016). DOI: 10.3390/e18050180.

O. P. Matveev, A. M. Shvaika, T. P. Devereaux, and J. K. Freericks, "Nonequilibrium response of an electron mediated charge-density-wave-ordered material to a large dc electric field", Phys. Rev. B 93, 045110 (2016). DOI: 10.1103/PhysRevB.93.045110.

J. K. Freericks, O. P. Matveev, A. M. Shvaika, and T. P. Devereaux, "Theoretical description of pump/probe experiments in nesting induced charge density wave insulators", Proc. SPIE 9835, Ultrafast Bandgap Photonics, 98351F (2016). DOI: 10.1117/12.2223335.

O. P. Matveev, A. M. Shvaika, T. P. Devereaux, and J. K. Freericks, "Nonequilibrium dynamical mean-field theory for the charge-density-wave phase of the Falicov-Kimball model", J. Supercond. Nov. Magn. 29, 581 (2016). DOI: 10.1007/s10948-015-3304-2.

M.A. Sentef, A.F. Kemper, A. Georges and C. Kollath. âTheory of light-enhanced phonon- mediated superconductivity.â Phys. Rev. B 93, 144506 (2016). DOI:10.1103/PhysRevB.93.144506

A.F. Kemper, M. A. Sentef, B. Moritz, J. K. Freericks, and T. P. Devereaux. âDirect observation of Higgs mode oscillations in the pump-probe photoemission spectra of electron-phonon mediated superconductors.â Phys. Rev. B 92, 224517 (2015). DOI:10.1103/PhysRevB.92.224517

Fregoso Benjamin

1. Benjamin M. Fregoso and Sinisa Coh, Intrinsic surface dipole in topological insulators. J. Phys.: Condens. Matter 27 (2015), 422001 (Fast Track Communication)

2. Madhab Neupane, Su-Yang Xu, Yukiaki Ishida, Shuang Jia, Benjamin M. Fregoso, Chang Liu, Ilya Belopolski, Guang Bian, Nasser Alidoust, Tomasz Durakiewicz, Victor Galitski, Shik Shin, Robert J. Cava, and M. Zahid Hasan, Gigantic surface life-time of an intrinsic topological insulator. Phys. Rev. Lett. 115, 116801 (2015) (Editor's Suggestion)

3. Jan P. Dahlhaus, Benjamin M. Fregoso, Joel E. Moore, Magnetization Signatures of Light-Induced Quantum Hall Edge States. Phys. Rev. Lett. 114, 24680 (2015)

Frenklach Michael

âReply to âWhen rate constants are not enoughâ,â J. R. Barker, M. Frenklach, and D. M. Golden, J. Phys. Chem A 120, 313-317 (2016).

Ravi Singh and Michael Frenklach. "A mechanistic study of the influence of graphene curvature on the rate of high-temperature oxidation by molecular oxygen." Carbon 101 (2016): 203-212.

âQuantum Monte Carlo study of the reactions of CH with acrolein: Major and minor channels,â S. Pakhira, R. I. Singh, O. Olatunji-Ojo, M. Frenklach, and W. A. Lester, Jr., J. Phys. Chem. A 120, 3602-3612 (2016).

Fryman Joshua

The Open Community Runtime: A Runtime System for Extreme Scale Computing Timothy G. Mattson*, Romain Cledat*, Vincent CaveÂ´*, Vivek Sarkar+, Zoran BudimlicÂ´+, Sanjay Chatterjee+, Josh Fryman*, Ivan Ganev*, Robin Knauerhase*, Min Lee*, BenoËÄ±t Meister++, Brian Nickerson*, Nick Pepperling*, Bala Seshasayee*, Sagnak Tasirlar**, Justin Teller***, and Nick Vrvilo+ *Intel Corporation, Hillsboro OR, USA +Rice University, Houston TX, USA ++Reservoir Labs, New York NY, USA **Facebook, Menlo Park CA, USA **Two Sigma Investments, LP HPEC 2016

Fu Guoyong

Y. Chen, J. Chowdhury, N. Maksimovic, S. E. Parker and W. Wan, ``Gyrokinetic-ion drift-kinetic-electron simulation of the (m = 2, n = 1) cylindrical tearing mode,'' Phys. Plasmas 23, 056101 (2016)

J. Chowdhury, Yang Chen, Weigang Wan, Scott E. Parker, W. Guttenfelder and J. M. Canik, Phys. Plasmas 23, 012513 (2016);

Y.~Chen, J. Chowdhury, S. E. Parker and W. Wan, ``Finite Larmor radius effects on the (mâ=â2, nâ=â1) cylindrical tearing mode,'' Phys. Plasmas 22, 042111 (2015)

Zhang, R. B.; Fu, G. Y.; White, R. B.; et al., "Local wave particle resonant interaction causing energetic particle prompt loss in DIII-D plasmas", Nucl. Fusion 55, 122002 (2015)

Fultz Brent

M. Bernardi and J. C. Grossman, Computer Calculations across Time and Length Scales in Photovoltaics, Energy and Environmental Science, 9, 2197 (2016). DOI:10.1039/C6EE01010E

M. Bernardi, First-principles dynamics of electrons and phonons, European Journal of Physics B (2016), Accepted, in press, arXiv:1607.00080v1

Lisa Mary Mauger, Phonon Thermodynamics of Iron and Cementite, Ph.D. in Applied Physics, California Institute of Technology, May 28, 2015.

L. Mauger, J. E. Herriman, O. Hellman, S. J. Tracy, M.S. Lucas, J.A. Muoz, Yuming Xiao, J. Li and B. Fultz, Phonons and Elasticity of Cementite through the Curie Temperature, Phys. Rev. B. Accepted 11 October 2016

Galli Giulia

â¢ Nonempirical range-separated hybrid functionals for solids and molecules Jonathan Skone, Marco Govoni, and Giulia Galli Phys. Rev. B 93, 235106 (2016)

â¢ Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies Hosung Seo, Marco Govoni, and Giulia Galli Sci. Rep. 6, 20803 (2016)

â¢ Simultaneous Enhancements in Photon Absorption and Charge Transport of BiVO4 Photoanodes for Solar Water Splitting Tae Woo Kim, Yuan Ping, Giulia Galli, and Kyoung-Shin Choi Nature Comm. 6, 8769 (2015)

â¢ Colloidal Nanoparticles for Intermediate Band Solar Cells MÃ¡rton VÃ¶rÃ¶s, Giulia Galli, and Gergely Zimanyi ACS Nano 9, 6882 (2015)

â¢ Surface Dangling Bonds Are a Cause of B-Type Blinking in Si Nanoparticles Nicholas Brawand, MÃ¡rton VÃ¶rÃ¶s and Giulia Galli Nanoscale 7, 3737 (2015)

Gandolfi Stefano

Stefano Gandolfi, Alexandros Gezerlis, J. Carlson, "Neutron Matter from Low to High Density", Annu. Rev. Nucl. Part. Sci. 65, 303 (2015).

Renato Pessoa, S. Gandolfi, S. A. Vitiello, K. E. Schmidt, "Contact interaction in an unitary ultracold Fermi gas", Phys. Rev. A 92, 063625 (2015).

Alexander Galea, Hillary Dawkins, Stefano Gandolfi, Alexandros Gezerlis, "Diffusion Monte Carlo study of strongly interacting 2D Fermi gases", Phys. Rev. A 93, 023602 (2016).

I. Tews, S. Gandolfi, A. Gezerlis, A. Schwenk, "Quantum Monte Carlo calculations of neutron matter with chiral three-body forces", Phys. Rev. C 93, 024305 (2016).

J. E. Lynn, I. Tews, J. Carlson, S. Gandolfi, A. Gezerlis, K. E. Schmidt, A. Schwenk, "Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-alpha Scattering, and Neutron Matter", Phys. Rev. Lett. 116, 062501 (2016).

Lucas Madeira, Silvio A. Vitiello, Stefano Gandolfi, Kevin E. Schmidt, "A vortex line in the unitary Fermi gas", Phys. Rev. A 93, 043604 (2016).

A. Lovato, S. Gandolfi, J. Carlson, Steven C. Pieper, R. Schiavilla, "Electromagnetic response of 12C: a first-principles calculation", Phys. Rev. Lett. 117, 082501 (2016).

Ganesh Panchapakesan

1. Gurpreet Dhindsa, Debsindhu Bhowmik, Monojoy Goswami, Hugh OâNeill, Eugene Mamontov, Bobby G. Sumpter, Liang Hong, P. Ganesh and Xiang-chiang Chu, âEnhanced Dynamics of Hydrated tRNA on Nanodiamond Surfaces: A Combined Neutron Scattering and MD Simulation Studyâ, J. Physical Chemistry B, (just accepted manuscript)

2. Kathleen Alexander, P. Ganesh, Miaofang Chi, P. R. C. Kent and Bobby G. Sumpter, âGrain Boundary Stability and Influence on Ionic Conductivity in a Disordered Perovskite â a First-Principles Investigation of Lithium Lanthanum Titanateâ, (accepted in MRS Communications, 2016)

3. Houlong L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh and V. R. Cooper, âTunable One- Dimensional Electron Gas Carrier Densities at Oxide Nanostructured Interfacesâ, Sci. Rep., 6, 25352 (2016)

4. Lipeng Zhang, Bin Liu, Houlong L. Zhuang, P. R. C. Kent, Valentino R. Cooper, P. Ganesh and Haixuan Xu, âOxygen Vacancy Diffusion in Bulk SrTiO3 from Density Functional Theory Calculationsâ, Comp. Mats. Sci., 118, 309 (2016) 5. Dalar Nazarian, P. Ganesh and David S. Sholl, âBenchmarking Density Functional Theory Predictions of Framework Structures and Properties in a Chemically Diverse Test Set of Metal Organic Frameworksâ, J. Mats. Chem. A, 3, 22432 (2015)

Geissler Phillip

N. Schwierz, C. V. Frost, P. L. Geissler and M. Zacharias.â¨Dynamics of Seeded AÎ40-Fibril Growth from Atomistic Molecular DynamicsÂ Simulations: Kinetic Trapping and Reduced Water Mobility in the Locking Step.â¨J. Am. Chem.ÂSoc.,Â138(2), 527-539, 2016

N. Schwierz, R. K. Lam, Z. Gamlieli, J. J. Tills, P. L. Geissler and R. J. Saykally.â¨Hydrogen and electric power generation from liquid microjets: Design principles for optimizing conversion effciency.Ââ¨J. Phys. Chem. C, 120(27), 14513-14521, 2016

Gezerlis Alexandros

* Diffusion Monte Carlo study of strongly interacting 2D Fermi gases Alexander Galea, Hillary Dawkins, Stefano Gandolfi, and Alexandros Gezerlis Phys. Rev. A 93, 023602 (2016)

* Static Response of Neutron Matter Mateusz Buraczynski and Alexandros Gezerlis Phys. Rev. Lett. 116, 152501 (2016)

* Probing mixed-spin pairing in heavy nuclei Brendan Bulthuis and Alexandros Gezerlis Phys. Rev. C 93, 014312 (2016)

* Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-Î± Scattering, and Neutron Matter J. E. Lynn, I. Tews, J. Carlson, S. Gandolfi, A. Gezerlis, K. E. Schmidt, A. Schwenk Phys. Rev. Lett. 116, 062501 (2016)

* Quantum Monte Carlo calculations of neutron matter with chiral three-body forces I. Tews, S. Gandolfi, A. Gezerlis, A. Schwenk Phys. Rev. C 93, 024305 (2016)

Ghan Steven

Wang, M., V. Larson, S. Ghan, M. Ovchinnikov, D. P. Schanen, H. Xiao, X. Liu, P. Rasch, and Z. Guo, 2015: A Multi-scale Modelling Framework model (superparameteized CAM5) with a higher-order turbulence closure: model description and low cloud simulations. J. Adv. Model. Earth Sys., 7, doi:10.1002/2014MS000375.

DeFlorio, M. J., I. D. Goodwin, D. R. Cayan, A. J. Miller, S. J. Ghan, D. W. Pierce, L. M. Russell, and B. Singh, 2016: Interannual modulation of subtropical Atlantic boreal summer dust interannual variability by ENSO, Clim. Dyn., 46, 585-599, DOI 10.1007/s00382-015-2600-7.

Zhang, K., C. Zhao, H. Wan, Y. Qian, R. Easter, S. Ghan, K. Sakaguchi, and X. Liu, 2016: Quantifying the impact of sub-grid surface wind variability on sea salt and dust emissions in CAM5. Geosci. Mod. Dev., 9, 607â632, doi:10.5194/gmd-9-607-2016.

Ghan, S., M. Wang, S. Zhang, S. Ferrachat, A. Gettelman, J. Griesfeller, Z. Kiplingâ¨, U. Lohmann, H. Morrison, D. Neubauer, D. G. Partridgeâ¨, P. Stierâ¨, T. Takemura, H. Wang, and K. Zhang, 2016: Challenges in constraining anthropogenic aerosol effects on cloud radiative forcing using present-day spatiotemperal variability. Proc. Nat. Acad. Sci., 113, 5804â5811, www.pnas.org/cgi/doi/10.1073/pnas.1514036113.

Zhang, S., M. Wang, S. Ghan, A. Ding, H. Wang, K. Zhang, D. Neubauer, U. Lohmann, S. Ferrachat, T. Takeamura, A. Gettelman, H. Morrison, Y. Lee, D. Shindell, D. Partridge, P. Stier, Z. Kipling, and C. Fu, 2016: On the characteristics of aerosol indirect effect based on dynamic regimes in global climate models. Atmos. Chem. Phys., 6, 2765â2783, doi:10.5194/acp-16-2765-2016â¨

Lou, S., L. M. Russell, Y. Yang, L. Xu, M. A. Lamjiri, M. DeFlorio, A. J. Miller, D.W. Pierce, D. Cayan, S. J. Ghan, Y. Liu, and B. Singh, (2016). Impacts of the East Asia monsoon on springtime dust concentrations and its direct effects over China. J. Geophys. Res., 10.1002/2016JD024758

Yang. Y., L. M. Russell, S. Lou, M. A. Lamjiri, Y. Liu, B. Singh, and S. J. Ghan, 2016: Changes in sea salt emissions enhance ENSO variability. J. Clim., accepted 8-25.

Ghosh Gautam

1. A hierarchical microstructure due to chemical ordering in the bcc lattice:Early stages of formation in a ferritic FeâAlâCrâNiâTi alloy C.H. Liebscher, V.R. Radmilovic, U. Dahmen, N.Q. Vo, D.C. Dunand, M. Asta and G. Ghosh Acta Materialia, 92, 220-232 (2015) doi: http://dx.doi.org/10.1016/j.actamat.2015.03.043

2. A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli G. Ghosh AIP Advances, 5, 087102-1 to 087102-21 (2015) doi: http://dx.doi.org/10.1063/1.4928208

3. A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure V.I. Razumovskiy and G. Ghosh Computational Materials Science, 110, 169 to 181 (2015) doi: http://dx.doi.org/10.1016/j.commatsci.2015.08.006

Gibson John

1) âSynthesis and Hydrolysis of Uranyl, Neptunyl and Plutonyl Gas-Phase Complexes Exhibiting Discrete Actinide-Carbon Bonds,â P. D. Dau, D. Rios, Y. Gong, M. C. Michelini, J. MarÃ§alo, D. K. Shuh, M. Mogannam, M. J. Van Stipdonk, T. A. Corcovilos, J. K. Martens, J. Oomens, G. Berden, B. Redlich, J. K. Gibson, Organometallics 25 (2016) 1228-1240 (DOI: 10.1021/acs.organomet.6b00079).

2) âGas-Phase Activation of Carbon Dioxide by a Terminal Uranium-Nitrogen Bond: A Demonstration of the Principle of Microscopic Reversibility,â P. D. Dau, P. B. Armentrout, M. C. Michelini, J. K. Gibson, Phys. Chem. Chem. Phys. 18 (2016) 7334-7340 (DOI: 10.1039/c6cp00494f).

3) âElectrospray Production and Collisional Dissociation of Lanthanide/Methylsulfonyl Anion Complexes: Sulfur Dioxide Anion as a Ligand,â Y. Gong, M. C. Michelini, J. K. Gibson, Int. J. Mass Spectrom. 392 (2015) 45-52 (DOI: 10.1016/j.ijms.2015.09.003).

Glenzer Siegfried

R. Mishra, F. Fiuza and S. Glenzer "Enhanced ion acceleration in transition from opaque to transparent plasmas", New Journal of Physics (2016), submitted. acknowledging NERSC resources.

M. Gauthier et al. "Characterization of >10 megagauss magnetic fields from relativistic Biermann Battery mechanism during intense laser-plasma interaction", Physical Review Letters (2016), submitted. acknowledging NERSC resources.

Glezakou Vassiliki-Alexandra

1. David C. Cantu, Juntaek Lee, Mal-Soon Lee, David J. Heldebrant, Phillip K. Koech, Charles, J. Freeman, Roger Rousseau, and Vassiliki-Alexandra Glezakou, Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity, J. Phys. Chem. Lett. 7, 1646 (2016).

2. Konstantinos Alexopoulos, Mal-Soon Lee, Yue Liu, Yuchun Zhi, Yuanshuai Liu, Marie- Françoise Reyniers, Guy B. Marin, Vassiliki-Alexandra Glezakou, Roger Rousseau, Johannes A. Lercher, Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5, J. Phys. Chem. C 120, 7172 (2016).

Goldey Matthew

Goldey, M; Reid, D; de Pablo, J.; Galli G Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport Phys. Chem. Chem. Phys. DOI 10.1039/C6CP04999K

Gopal Anand

Sheppard, Colin J.R., Andrew Harris, and Anand R. Gopal. âCost-Effective Siting of Electric Vehicle Charging Infrastructure with Agent-Based Modeling.â IEEE Transactions on Transportation Electrification, March 2016. Sheppard, Colin J.R., Anand R. Gopal, Andrew Harris, and Arne Jacobson. âCost-Effective Electric Vehicle Charging Infrastructure Siting for Delhi.â Environmental Research Letters 11, no. 6 (June 2016).

Gordon Daniel

M.H. Helle, D.F. Gordon, D. Kaganovich, Y. Chen, J.P. Palastro, and A. Ting, "Accelerated ions from a laser driven Z-pinch," Phys. Rev. Lett., accepted

Govind Niri

Fischer SA, CJ Cramer, and N Govind. 2015. "Excited State Absorption from Real- Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11(9):4294-4303. DOI: 10.1021/acs.jctc.5b00473 Zhang Y, S Mukamel, M Khalil, and N Govind. 2015. "Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 11(12):5804-5809. DOI: 10.1021/acs.jctc.5b00763

Govoni Marco

1) Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies Hosung Seo, Marco Govoni, and Giulia Galli Sci. Rep.6, 20803 (2016) This publication was highlighted by NERSC: Could Aluminum Nitride Produce Quantum Bits? http://www.nersc.gov/news-publications/nersc-news/science-news/2016/could-aluminum- nitride-be-engineered-to-produce-quantum-bits/

2) Nonempirical range-separated hybrid functionals for solids and molecules Jonathan Skone, Marco Govoni, and Giulia Galli Phys. Rev. B93, 235106 (2016)

3) Generalization of dielectric dependent hybrid functionals to finite systems Nicholas Brawand, Marton Voros, Marco Govoni, and Giulia Galli Phys. Rev. X(2016), accepted For a list databases published online see: www.west-code.org.

Grabow Lars

1.) M. D. Oleksiak, A. Ghorbanpour, M. T. Conato, B. P. McGrail, L. C. Grabow, R. K. Motkuri, J. D. Rimer, âNovel Synthesis Strategies for Ultrastable Zeolite GIS Polymorphs as Sorbents for Selective Separationsâ, Chem. Eur. J. (in press), 2016

2.) J. Shuai, H. D. Yoo, Y. Liang, Y. Li, Y. Yao, L. C. Grabow, "Density Functional Theory Study of Li, Na, and Mg Intercalation and Diffusion in MoS2 with Controlled Interlayer Spacing", Mater. Res. Express 3, 064001, 2016

3.) K. Goulas, S. Sreekumar, Y. Song, P. Kharidehal, G. Gunbas, P. Dietrich, G. Johnson, Y. Wang, A. Grippo, L. C. Grabow, A. Gokhale, D. F. Toste, "Synergistic Effects in Bimetallic Palladium-Copper Catalysts Improve Selectivity in Oxygenate Coupling Reactions", J. Am. Chem. Soc. 138, 6805-6812, 2016

4.) A. Ghorbanpour, J. D. Rimer, L. C. Grabow, "Computational Assessment of the Dominant Factors Governing the Mechanism of Methanol Dehydration over H-ZSM-5 with Heterogeneous Al Distribution", ACS Catal. 6, 2287â2298, 2016

Gratta Giorgio

C.G. Davis et al. (EXO-200 Collaboration), An Optimal Energy Estimator to Reduce Correlated Noise for the EXO-200 Light Readout, Journal of Instrumentation, Volume 11, July 2016

J. B. Albert et al. (EXO-200 Collaboration), First Search for Lorentz and CPT Violation in Double Beta Decay with EXO-200, Phys. Rev. D 93, 072001 â Published 1 April 2016

J. B. Albert et al. (EXO-200 Collaboration), Cosmogenic Backgrounds to 0ÎÎÎ in EXO-200, Journal of Cosmology and Astroparticle Physics, Volume 2016, April 2016

J. B. Albert et al. (EXO-200 Collaboration), Search for 2ÎÎÎ decay of 136Xe to the 0+1 excited state of 136Ba with EXO-200, Phys. Rev. C 93, 035501 â Published 8 March 2016

Greeley Jeffrey

1. H. Yildirim, A. Kinaci, M. Chan, and J. Greeley, âFirst-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF.â ACS Applied Materials and Interfaces 7 (2015) 18985-18996. DOI: 10.1021/acsami.5b02904

2. C. Han, P. Majumdar, E. Marinero, A. Aguilar-Tapia, R. Zanella, J. Greeley, and V. Ortalan, âHighly Stable Bimetallic AuIr/TiO2 Catalyst: Physical Origins of the Intrinsic High Stability Against Sintering,â Nano Letters 15 (2015) 8141-8147. DOI: 10.1021/acs.nanolett.5b03585

3. D. Raciti, J. Kubal, C. Ma, M. Barclay, M. Gonzalez, M. Chi, J. Greeley, K. More, and C. Wang, âPt3Re alloy nanoparticles as electrocatalysts for the oxygen reduction reaction,â Nano Energy 20 (2016) 202-211. DOI: 10.1016/j.nanoen.2015.12.014

4. B. Bukowski and J. Greeley, âScaling Relationships for Molecular Adsorption and Dissociation in Lewis Acid Zeolites,â Journal of Physical Chemistry C 120 (2016) 6714-6722. DOI: 10.1021/acs.jpcc.6b01157.

5. Y. Xiao, Z. Zhao, J. Greeley, G. Xiao, and A. Varma, âAn Experimetnal and Theoretical Study of Glycerol Oxidation to 1,3- Dihydroxyacetone over Bimetallic Pt-Bi Catalysts,â AIChE Journal, DOI: 10.1002/aic.15418.

6. J. Greeley, âTheoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design,â Annual Review of Chemical and Biomolecular Engineering 7 (2016) 605-635. DOI: 10.1146/annurev- chembioeng-080615-034413.

7. T. Choksi and J. Greeley, âPartial Oxidation of Methanol on MoO3(010): A DFT and Microkinetic Study,â ACS Catalysis, DOI: 10.1021/acscatal.6b01633.

8. Z. Zeng and J. Greeley, âCharacterization of oxygenated species at water/Pt(111) interfaces from DFT energetics and XPS simulations,â NanoEnergy, DOI:10.1016/j.nanoen.2016.05.044.

Green David

O. Meneghini et al., "Integrated fusion simulation with self-consistent core-pedestal coupling", Phys. Plasmas 23, 042507 (2016); http://dx.doi.org/10.1063/1.4947204 M. A. Dorf et al., "Continuum kinetic modeling of the tokamak plasma edge", Physics of Plasmas 23, 056102 (2016); doi: 10.1063/1.4943106

Green William

Buras, Z., Dames, E., Merchant, S., Liu, G., Elsamra, R. & Green, W.H. (2015) Kinetics and Products of vinyl+1,3-butadiene, a potential route to benzene. The Journal of Physical Chemistry A. http://pubs.acs.org/doi/abs/10.1021/jp512705r.

Dames, E.E. and Green, W.H. (2016) The Effect of Alcohol and Carbonyl Functional Groups on the Competition between Unimolecular Decomposition and Isomerization in C4 and C5 Alkoxy Radicals. International Journal of Chemical Kinetics 48, 544-555. DOI: 10.1002/kin.21015

Greene Chris

1) M. Khamesian, N. Douguet, S. Fonseca dos Santos, O. Dulieu, M. Raoult, W. J. Brigg, and V. Kokoouline Formation of CN, C3N-, and C5N- molecules by radiative electron attachment and their destruction by photodetachment Phys. Rev. Lett. 117, 123001 (2016)

2) N. Douguet, E. Assemat, and V. Kokoouline Complete symmetry characterization in collisions involving four identical atoms. In press in Europ. J.Phys.D (2016)

3) J.P. Wiens, J. C. Sawyer, T. M. Miller, N. S. Shuman, A. A. Viggiano, M. Khamesian, V. Kokoouline, and I.I. Fabrikant Electron attachment to the interhalogen compounds ClF, ICl, and IBr. Phys. Rev. A 93, 032706 (2016) DOI:http://dx.doi.org/10.1103/PhysRevA.93.032706

4) H.-K. Chung, B. J. Braams, K. Bartschat, A. G. Csaszar, G. W. F. Drake,T. Kirchner, V. Kokoouline, and J. Tennyson Uncertainty Estimates for Theoretical Atomic and Molecular Data (Review) J. Phys. D: Appl. Phys. 49 363002 [27pp] (2016) http://dx.doi.org/10.1088/0022-3727/49/36/363002

Grest Gary

K. M. Salerno, A. Agrawal, D. Perahia,and G. S. Grest, Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies, Physical Review Letters 116, 058302 (2016).

K. M. Salerno, A. Agrawal, B. L. Peters, D. Perahia, and G. S. Grest, Dynamics in Entangled Polyethylene Melts, European Physics Journal: Special Topics (2016), in press.

S. Cheng and G. S. Grest, Dispersing Nanoparticles in a Polymer Film via Solvent Evaporation, ACS Macro Letters 5, 694 (2016).

D. Meng, S. K. Kumar, T. Ge, M. O. Robbins, and G. S. Grest, Crazing of nanocomposites with polymer-tethered nanoparticles, Journal of Chemical Physics 145, 094902 (2016).

S. Maskey, N. C. Osti, G. S. Grest, D. Perahia, Dynamics of polydots: Soft luminescent polymeric nanoparticles, Macromolecules 49, 2399 (2016)

S. Maskey, J. M. D. Lane, D. Perahia, G. S. Grest, Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight, Langmuir, 32, 2102 (2016) - Cover Image Langmuir (vol 32, issue 10)

Grossman Jeffrey

[1] L.C. Lin, J.C. Grossman, Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations, Nature communications 6, 8335 (2015).

[2] D.A. Strubbe, E.C. Johlin, T.R. Kirkpatrick, T. Buonassisi, J.C. Grossman, Stress effects on the Raman spectrum of an amorphous material: Theory and experiment on a-Si: H, Physical Review B 92, 241202 (2015).

[3] S. Lee, D. Zhitomirsky, J.C. Grossman, Manipulating Electronic Energy Disorder in Colloidal Quantum Dot Solids for Enhanced Charge Carrier Transport, Advanced Functional Materials 26, 1554â1562 (2016).

[4] H. Li, D. Zhitomirsky, S. Dave, J.C. Grossman, Toward the ultimate limit of connectivity in quantum dots with high mobility and clean gaps, ACS Nano 10, 606 (2016).

[5] D. Cohen-Tanugi, L.C. Lin, J.C. Grossman, Multilayer Nanoporous Graphene Membranes for Water Desalination, Nano letters 16, 1027-1033 (2016).

[6] H. Li, D. Zhitomirsky, J.C. Grossman, Tunable and Energetically Robust PbS Nanoplatelets for Optoelectronic Applications, Chemistry of Materials 28, 1888 (2016).

[7] B. Xu, H. Li, H. Li, A.J. Wilson, J.C. Grossman, S. Ren et al., Chemically driven interfacial coupling in charge-transfer mediated functional superstructures, Nano letters 16, 2851 (2016).

[8] P.V. Kumar, N.M. Bardhan, G.Y. Chen, Z. Li, A.M. Belcher, J.C. Grossman, New insights into the thermal reduction of graphene oxide: Impact of oxygen clustering, Carbon 100, 90 (2016).

[9] Y Liu, N Ferralis, LT Bryndzia, JC Grossman, Genome-inspired molecular identification in organic matter via Raman, Carbon 101, 361-367 (2016).

[10] J.Y. Kim, J.C. Grossman, Optimization of the Thermoelectric Figure of Merit in Crystalline C60 with Intercalation Chemistry, Nano Letters 16, 4203-4209 (2016).

Gull Emanuel

Gull, Cohen, Millis, Reichman, Phys. Rev. Lett. 115, 266802 (2015)

Guo Fan

Makwana, Kirit; Li, Hui; Guo, Fan; Li, Xiaocan, "Dissipation in PIC simulations of moderate to low beta plasma turbulence", accepted for publication in IOP Conference Series.

Guo Hua

1. B. Jiang, X. Hu, S. Lin, D. Xie, and H. Guo, Phys. Chem. Chem. Phys., 17, 23346 (2015), Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Co(0001) on an accurate global potential energy surface.

2. X. Hu, B. Jiang, D. Xie, and H. Guo, J. Chem. Phys., 143, 114706 (2015), Site-specific dissociation dynamics of H2/D2 on Ag(111) and Co(0001) and the validity of the site-averaging model.

3. B. Jiang and H. Guo, J. Chem. Phys., 143, 164705 (2015), Quantum and classical dynamics of water dissociation on Ni(111): a test of the site- averaging model in dissociative chemisorption of polyatomic molecules.

4. J. Ma and H. Guo, J. Phys. Chem. Lett., 6, 4822 (2015), Reactive and nonreactive Feshbach resonances accessed by photodetachment of FH2O-.

5. J. Li and H. Guo, J. Chem. Phys., 143, 221103 (2015), An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 â H2O + CH3 reaction.

6. H. Song, S.-Y. Lee, Y. Lu, and H. Guo, J. Phys. Chem. A, 119, 12224 (2015), Full-dimensional quantum dynamical studies of the Cl + HOD â HCl/DCl + OD/OH reaction: Bond selectivity and isotopic branching ratio.

7. B. Zhao and H. Guo, J. Am. Chem. Soc., 137 15964 (2015), State-to- state mode specificity: Energy sequestration and flow gated by transition state.

8. B. Jiang, M. Alducin, and H. Guo, J. Phys. Chem. Lett., 7, 327 (2016), Electron-hole pair effects in polyatomic dissociative chemisorption: Water on Ni(111).

9. B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 144, 064104 (2016), Full-dimensional state-to-state quantum dynamics with a reactant-coordinate- based wave packet method for tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction.

10. B. Jiang and H. Guo, J. Chem. Phys., 144, 091101 (2016). Communication: Enhancement of dissociative chemisorption of CO2 by vibrational excitations.

11. B. Jiang and H. Guo, J. Phys. Chem. C, 120, 8220 (2016), Origin of steric effects in dissociative chemisorption of methane.

12. B. Jiang, H. Song, M. Yang and H. Guo, J. Chem. Phys., 144, 164706 (2016), Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine dimensional treatment.

13. H. Song, Y. Lu, J. Li, M. Yang, H. Guo, J. Chem. Phys., 144 164303 (2016), Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

14. B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 144, 214303 (2016), State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels.

15. B. Kolb, B. Zhao, J. Li, B. Jiang, and H. Guo, J. Chem. Phys., 144, 224103 (2016), Permutation invariant global potential energy surfaces for polyatomic reactive systems using atomistic neural networks.

16. Q. Hu, H. Song, C. J. Johnson, J. Li, H. Guo and R. E. Continetti, J. Chem. Phys., 144, 244311 (2016), Imaging a multidimensional and multichannel potential energy surface: Photodetachment of HÂ¯ (NH3) and NH4Â¯.

17. C. Xie, J. Ma, X. Zhu, D. R. Yarkony, D. Xie, H. Guo, J. Am. Chem. Soc., 138, 7828 (2016), Nonadiabatic tunneling in photodissociation of phenol.

18. B. Kolb and H. Guo, J. Chem. Phys., 145, 011102 (2016), Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study.

19. H. Song, A. Li, and H. Guo, J. Phys. Chem. A, 120, 4742 (2016), Rotational and isotopic effects in the H2 + OH+ â H + H2O+ reaction.

20. X. Luo, B. Jiang, M. Alducin, and H. Guo, J. Chem. Phys., 145, 044704 (2016), Electron-hole pair effects in methane dissociative chemisorption on Ni(111).

21. B. Jiang and H. Guo, Phys. Chem. Chem. Phys., 18, 21817 (2016), Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91.

Guo Jinghua

1. M. Kapilashrami, Y. Wang, X. Li, P. Glans, M. Fang, A. Riazanova, L. Belova, K. Rao, Y. Luo, B. Barbiellini, H. Lin, R. Markiewicz, A. Bansil, Z. Hussain and J.H. Guo Understanding the magnetic interaction between intrinsic defects and impurity ions in room-temperature ferromagnetic Mg1-xFexO thin films J. Phys. condens. matter 2016, 28, 156002.

2. Hui Zhang, Xin Li, Duo Zhang, Liang Zhang, Mukes Kapilashrami, Tao Sun, Per- Anders Glans, Junfa Zhu, Jun Zhong, Zheng Hu, Jinghua Guo, Xuhui Sun Comprehensive electronic structure characterization of pristine and nitrogen/phosphorus doped carbon nanocages Carbon 2016, 103, 480.

3. Xin Li, Weijie Hua, Bo-Yao Wang, Way-Faung Pong, Per-Anders Glans, Jinghua Guo and Yi Luo Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes Appl. Phys. Lett. 2016, 109, 081601

Gupta Rajan

T. Bhattacharya, V. Cirigliano, S. Cohen, R. Gupta, A. Joseph, H-W Lin, B. Yoon, âIsovector and Isoscalar Tensor Charges of the Nucleon from Lattice QCDâ, Physical Review D92 (2015) 094511.

T. Bhattacharya, V. Cirigliano, R. Gupta, H-W Lin, B. Yoon, âNeutron Electric Dipole Moment and Tensor Charges from Lattice QCDâ, Physical Review Letters 115 (2015) 212002.

T. Bhattacharya, V. Cirigliano, R. Gupta, E. Mereghetti, B. Yoon, âDimension-5 CP-odd operators: QCD mixing and renormalization", Physical Review D92} (2015) 114026.

Boram Yoon, Rajan Gupta, et al. (NME Collaboration), âControlling Excited-State Contamination in Nucleon Matrix Elementsâ, Physical Review D93 (2016) 114506.

T Bhattacharya, V Cirigliano, S. Cohen, R Gupta, H-W. Lin, B Yoon, âAxial, Scalar and Tensor Charges of the Nucleon from 2+1+1-flavor Lattice QCDâ, arXiv:1606.07049, To appear in Physical Review D.

T. Bhattacharya, V. Cirigliano, S. Cohen, R. Gupta, A. Joseph, H-W Lin, B. Yoon, âIsovector and Isoscalar Tensor Charges of the Nucleon from Lattice QCDâ, Physical Review D92 (2015) 094511.

T. Bhattacharya, V. Cirigliano, R. Gupta, H-W Lin, B. Yoon, âNeutron Electric Dipole Moment and Tensor Charges from Lattice QCDâ, Physical Review Letters 115 (2015) 212002.

T Bhattacharya, V Cirigliano, S. Cohen, R Gupta, H-W. Lin, B Yoon, âAxial, Scalar and Tensor Charges of the Nucleon from 2+1+1-flavor Lattice QCDâ, arXiv:1606.07049, To appear in Physical Review D.

Gustafson William

Li, Z., X. Cheng, W. I. Gustafson, and A. M. Vogelmann, 2016: Spectral characteristics of background error covariance and multiscale data assimilation. Int. J. Numer. Meth. Fl., doi: 10.1002/fld.4253, in press.

Gygi Francois

W. Dawson, and F. Gygi. "Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems." Journal of chemical theory and computation 11.10 (2015): 4655-4663.

Habib Salman

[1] D. Sorini, J. Onorbe, Z. Lukic and J. Hennawi. "Modeling the Lyman-alpha Forest in Collisionless Simulations." The Astrophysical Journal, 827:97 (2016)

[1] E. Rangel, N. Li, S. Habib, T. Peterka, A. Agrawal, W-K. Liao, and A. Chowdhary, "Parallel DTFE Surface Density Field Reconstruction" Proceedings IEEE Cluster 2016 (Taipei, Taiwan) [Best Paper Award]

Hagos Samson

Hagos, S. M., Feng, Z., Burleyson, C. D., Zhao, C., Martini, M. N, Berg L. K., 2015 : Moist Process Biases in Simulations of the Madden-Julian Oscillation Episodes Observed during the AMIE/DYNAMO Field Campaign.â Journal of Climate. 29 :1091-1077. DOI : 10.1175/JCLI-D-15-0349.1

Ahmed F., and C. Schumacher Z. Feng and S. Hagos A retrieval of tropical latent heating using 3D structure of precipitation features. JAMC In press.

Hagos, S. M., IA Ijampy, F Sima, SD Francis, Z. Feng. 2016. West Africa [in âState of the Climate in 2015â]. Bull. Amer. Meteor. Soc., In Press

Hagos, S, C Zhang, Z Feng, C Burleyson, C De Mott, J Benedict, and M Martini. 2016. âThe Impact of Diurnal Cycle on the Propagation of MJO Across the Maritime Continent.â textitJ. Adv. Mod. Earth Syst., In Press.

Hallatschek Oskar

Morgan Delarue, Jörn Hartung, Carl Schreck, Pawel Gniewek, Lucy Hu, Stephan Herminghaus, Oskar Hallatschek, "Self-driven jamming in growing microbial populations", Nature Physics Matti Gralka, Fabian Stiewe, Fred Farrell, Wolfram Möbius, Bartlomiej Waclaw, Oskar Hallatschek, "Allele surfing promotes microbial adaptation from standing variation", Ecology Letters

Hammond Glenn

Zachara J., X. Chen, C. Murray and G. Hammond (2016). River stage influences on uranium transport in hydrologically dynamic groundwater-surface water transition zone, Water Resources Research, 52, doi:10.1002/2015WR018009.

Hanson James

"Simulations of Sawtoothing in a Current Carrying Stellarator," by Nick Roberds et. al, accepted for publication in Physics of Plasmas.

Haranczyk Maciej

Cho, S.-Y., Lee, Y., Koh, H.-J., Jung, H., Kim, J.-S., Yoo, H.-W., Kim, J. and Jung, H.-T. (2016), Superior Chemical Sensing Performance of Black Phosphorus: Comparison with MoS2 and Graphene. Adv. Mater., 28: 7020â7028. doi:10.1002/adma.201601167

M. Witman, S. Ling, S. Anderson, L. Tong, K.C. Stylianou, B. Slater, B. Smita, M. Haranczyk - In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis â Chemical Science 7 (2016) 6263-6272

Z.G. Keolopile, M. Gutowski, A. Buonaugurio, E. Collins, X. Zhang, J. Erb, T. Lectka, K.H. Bowen, M. Allan, On the Importance of Time Scale and Local Environment in Electron-Driven Proton Transfer. The Anion of Acetoacetic Acid. JACS 137 (2015) 14329â14340

Harmon Bruce

1. A. Peer and R. Biswas, Extraordinary Optical Transmission in Nanopatterned Ultrathin Metal Film without Holes, Nanoscale 8, 4657 - 4666 (2016) journal link High impact IF=7.39. DOI: http://10.1039/C5NR07903A

2. Ryan S. Gebhardt, Pengfei Du, Akshit Peer, Mitch Rock, Michael R. Kessler, Rana Biswas, Baskar Ganapathysubramanian, and Sumit Chaudhary ; Utilizing Wide Band Gap, High Dielectric Constant Nanoparticles as Additives in Organic Solar Cells, J. Phys. Chem. C, Vol. 119, Issue 42, pp 23883â23889 (2015) Publication Date (Web): October 2, 2015 (Article) DOI: 10.1021/acs.jpcc.5b08581

3. A. Peer, R. Biswas, Nano-photonic organic solar cell architecture for advanced light management utilizing dual photonic crystals, SPIE Paper Number 9567-11, 95670H1-9567H5 (2015). Invited paper doi:10.1117/12.2188783

Xiaojie Liu, Yong Han, James W. Evans, Albert K.Engstfeld, R. Juergen Behm, Michael C. Tringides, Myron Hupalo, Hai-Qing Lin, Li Huang, Kai-Ming Ho, David Appy, Patricia A. Thiel, and Cai-Zhuang Wang, âGrowth Morphology and Properties of Metals on Grapheneâ, Prog. Surf. Sci. 90, 397-443 (2015).

Xiaojie Liu and C. Z. Wang, âGrowth mode and structures of magnetic Mn clusters on grapheneâ, RSC Adv, 6,64595 (2016).

Xiaojie Liu, Cai-Zhuang Wang, Myron Hupalo, Hai-Qing Lin, Kai-Ming Ho, Patricia A. Thiel and Michael C. Tringides, âMetal intercalation induced selective adatom mass transport on grapheneâ, Nano Res 9, 1434 (2016).

W. Zhang, W. C. Lu, H. X. Zhang, K. M. Ho, C. Z. Wang, âTight-binding calculation studies of vacancy and adatom defects in grapheneâ, J Phys. Condensed Matt. 28, 115001 (2016).

Wei Zhang, Wen-Cai Lu, Hong-Xing Zhang, K. M. Ho, and C. Z. Wang, âLattice distortion and electron charge redistribution induced by defects in grapheneâ, Carbon, accepted.

Head-Gordon Martin

Katira, Shachi, et al. "Pre-transition effects mediate forces of assembly between transmembrane proteins." Elife 5 (2016): e13150.

Head-Gordon Teresa

A. Bhowmick, S. Sharma, T. Head-Gordon (2016). The role of side chain entropy and mutual information for improving the de novo design of Kemp Eliminases KE07 and KE70. Phys. Chem. Chem. Phys. In press