Publications

Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff, Justus A. Calvin, George I. Fann, Jacob Fosso-Tande, Diego Galindo, Jeff R. Hammond, Rebecca Hartman-Baker, Judith C. Hill, Jun Jia, Jakob S. Kottmann, M-J. Yvonne Ou, Junchen Pei, Laura E. Ratcliff, Matthew G. Reuter, Adam C. Richie-Halford, Nichols A. Romero, Hideo Sekino, William A. Shelton, Bryan E. Sundahl, W. Scott Thornton, Edward F. Valeev, Álvaro Vázquez-Mayagoitia, Nicholas Vence, Takeshi Yanai, Yukina Yokoi, "MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation," Society for Industrial and Applied Mathematics, November 2016,  vol. 35, no. 5, SIAM, 2016 , pp. S123-S142, . doi: 10.1137/15M1026171 view
Pooya Shariaty, Mohammad H. Zarifi, Zaher Hashisho, Mojgan Daneshmand, "A Zeolite-Assisted Microwave Planar Resonator Sensor for Non-Contact Quantification of CO2 and CH4 in Gas Streams ," 2016 AIChE Annual Meeting, November 2016,  San Francisco, CA, American Institute of Chemical Engineers, 2016 view
Ponga, M., Bhattacharya, K., Ortiz, M, "A sublinear-scaling approach to density-functional-theory analysis of crystal defects," Journal of the Mechanics and Physics of Solids, October 2016,  vol. 95, Elsevier, 2016 , pp. 530-556, . doi: 10.1016/j.jmps.2016.05.029 view
Reilly, Anthony M. and Cooper, Richard I. and Adjiman, Claire S. and Bhattacharya, Saswata and Boese, A. Daniel and Brandenburg, Jan Gerit and Bygrave, Peter J. and Bylsma, Rita and Campbell, Josh E. and Car, Roberto and Case, David H. and Chadha, Renu and Cole, Jason C. and Cosburn, Katherine and Cuppen, Herma M. and Curtis, Farren and Day, Graeme M. and DiStasio Jr, Robert A. and Dzyabchenko, Alexander and van Eijck, Bouke P. and Elking, Dennis M. and van den Ende, Joost A. and Facelli, Julio C. and Ferraro, Marta B. and Fusti-Molnar, Laszlo and Gatsiou, Christina-Anna and Gee, Thomas S. and de Gelder, Ren{\'{e}} and Ghiringhelli, Luca M. and Goto, Hitoshi and Grimme, Stefan and Guo, Rui and Hofmann, Detlef W. M. and Hoja, Johannes and Hylton, Rebecca K. and Iuzzolino, Luca and Jankiewicz, Wojciech and de Jong, Dani{\"{e}}l T. and Kendrick, John and de Klerk, Niek J. J. and Ko, Hsin-Yu and Kuleshova, Liudmila N. and Li, Xiayue and Lohani, Sanjaya and Leusen, Frank J. J. and Lund, Albert M. and Lv, Jian and Ma, Yanming and Marom, Noa and Masunov, Art{\"{e}}m E. and McCabe, Patrick and McMahon, David P. and Meekes, Hugo and Metz, Michael P. and Misquitta, Alston J. and Mohamed, Sharmarke and Monserrat, Bartomeu and Needs, Richard J. and Neumann, Marcus A. and Nyman, Jonas and Obata, Shigeaki and Oberhofer, Harald and Oganov, Artem R. and Orendt, Anita M. and Pagola, Gabriel I. and Pantelides, Constantinos C. and Pickard, Chris J. and Podeszwa, Rafal and Price, Louise S. and Price, Sarah L. and Pulido, Angeles and Read, Murray G. and Reuter, Karsten and Schneider, Elia and Schober, Christoph and Shields, Gregory P. and Singh, Pawanpreet and Sugden, Isaac J. and Szalewicz, Krzysztof and Taylor, Christopher R. and Tkatchenko, Alexandre and Tuckerman, Mark E. and Vacarro, Francesca and Vasileiadis, Manolis and Vazquez-Mayagoitia, Alvaro and Vogt, Leslie and Wang, Yanchao and Watson, Rona E. and de Wijs, Gilles A. and Yang, Jack and Zhu, Qiang and Groom, Colin R., "Report on the sixth blind test of organic crystal structure prediction methods," Acta Crystallographica Section B, October 2016,  vol. 72, no. 4, 2016 , pp. 439-459, . doi: 10.1107/S2052520616007447 view
Curtis F, Wang X, Marom N., "Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole," Acta Crystallogr B Struct Sci Cryst Eng Mater, August 2016,  vol. 72, no. 4, NCBI, 2016 , pp. 562-570, . doi: 10.1107/S2052520616009227 view
LeCompte, T., The ATLAS Collaboration, "Measurement of W± and Z-boson production cross sections in pp collisions at s√=13 TeV with the ATLAS detector," Physical Letters B, August 2016,  vol. 759, Elsevier, 2016 , pp. 601-621, . doi: 10.1016/j.physletb.2016.06.023 view
Nickolay Y. Gnedin, "COSMIC REIONIZATION ON COMPUTERS: THE FAINT END OF THE GALAXY LUMINOSITY FUNCTION," The Astrophysical Journal Letters , July 2016,  vol. 825, no. 2, IOP Science, 2016 view
Mauricio Ponga, Amuthan A Ramabathiran, Kaushik Bhattacharya, Michael Ortiz , "Dynamic behavior of nano-voids in magnesium under hydrostatic tensile stress," Modelling and Simulation in Materials Science and Engineering, July 2016,  vol. 24, no. 6, IOP Science, 2016 view
Jin, Luchang., Blum, Thomas., Christ, Norman., Hayakawa, Masashi., Izubuchi, Taku., Lehner, Christoph, "Hadronic Light by Light Contributions to the Muon Anomalous Magnetic Moment With Physical Pions," Proceedings, 33rd International Symposium on Lattice Field Theory, July 2016,  Kobe, Japan, Inspire, 2016 view
Xiaopeng Wang, Taylor Garcia, Stephen Monaco, Bohdan Schatschneiderb, Noa Marom , "Effect of crystal packing on the excitonic properties of rubrene polymorphs," CrystEngComm, June 2016,  vol. 18, Royal Society of Chemistry, 2016 , pp. 7353-7362, . doi: 10.1039/C6CE00873A view
Jonathan H. Skone, Marco Govoni, Giulia Galli, "Nonempirical range-separated hybrid functionals for solids and molecules," Physical Review B, June 2016,  vol. 93, no. 23, APS, 2016 , pp. 235106, . doi: 10.1103/PhysRevB.93.235106 view
Peter Scherpelz, Marco Govoni, Ikutaro Hamada, Giulia Galli, "Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids," Journal of Chemical Theory and Computation, June 2016,  vol. 12, no. 8, ACS Publications, 2016 , pp. 3523-3544, . doi: 10.1021/acs.jctc.6b00114 view
Qing Tu, Björn Lange, Zehra Parlak, Joao Marcelo J. Lopes, Volker Blum, Stefan Zauscher, "Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy," ACS-NANO, June 2016,  vol. 10, no. 7, ACS Publications, 2016 , pp. 6491-6500, . doi: 10.1021/acsnano.6b02402 view
Donghyeop Shin, Bayrammurad Saparov, Tong Zhu, William P. Huhn, Volker Blum, David B. Mitzi, "BaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film Photovoltaics," Chemistry of Materials, June 2016,  vol. 28, no. 13, ACS Publications, 2016 , pp. 4771-4780, . doi: 10.1021/acs.chemmater.6b01832 view
Evgenii O. Fetisov, I-Feng William Kuo, Chris Knight, Joost VandeVondele, Troy Van Voorhis, J. Ilja Siepmann, "First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors," ACS-Central Science, June 2016,  vol. 2, no. 6, ACS Publications, 2016 , pp. 409-415, . doi: 10.1021/acscentsci.6b00095 view
LeCompte, T., The ATLAS Collaboration, "Search for new phenomena in final states with large jet multiplicities and missing transverse momentum with ATLAS using View the MathML sources=13 TeV proton–proton collisions," Physical Letters B, June 2016,  vol. 757, Elsevier, 2016 , pp. 334-355, . doi: 10.1016/j.physletb.2016.04.005 view
Carsten Burstedde, Johannes Holke, "A Tetrahedral Space-Filling Curve for Nonconforming Adaptive Meshes," SIAM Journal on Scientific Computing, June 2016,  vol. 38, no. 5, SIAM, 2016 , pp. 471-503, . doi: 10.1137/15M1040049 view
Nikhil Jain, Eric Bohm, Eric Mikida, Subhasish Mandal, Minjung Kim, Prateek Jindal, Qi Li, Sohrab Ismail-Beigi, Glenn J. Martyna , Laxmikant V. Kale, "OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capabilities," High Performance Computing, June 2016,  vol. 9697, Springer International Publishing Switzerland, 2016 , pp. 139-158, . doi: 10.1007/978-3-319-41321-1_8 view
Anouar Benali, Luke Shulenburger, Jaron T. Krogel, Xiaoliang Zhong, Paul R. C. Kent, Olle Heinonen, "Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase ," Physical Chenistry Chemical Physics, June 2016,  vol. 18, Royal Society of Chemistry, 2016 , pp. 18323-18335, . doi: 10.1039/C6CP02067D view
Radja Boughezal, Xiaohui Liu, Frank Petriello, "A comparison of NNLO QCD predictions with 7 TeV ATLAS and CMS data for V+jet processes," Physics Letters B, June 2016,  vol. 760, Elsevier, 2016 , pp. 6-13, . doi: 10.1016/j.physletb.2016.06.032 view

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