Publications

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He Ma, Marco Govoni, Francois Gygi, Giulia Galli, "A Finite-field Approach for GW Calculations Beyond the Random Phase Approximation," Cornell University, December 2018,  https://pubs.acs.org/doi/10.1021/acs.jctc.8b00864, 2018 . doi: 10.1021/acs.jctc.8b00864 view abstract
Brian K. Radak, Donghyuk Suh, Benoit Roux, "A Generalized Linear Response Framework for Expanded Ensemble and Replica Exchange Simulations," The Journal of Chemical Physics, June 2018,  vol. 149, no. 7, AIP Publishing, 2018 . doi: 10.1063/1.5027494 view abstract
Mohammad Asadi,Baharak Sayahpour,Pedram Abbasi,Anh T. Ngo,Klas Karis,Jacob R. Jokisaari,Cong Liu,Badri Narayanan,Marc Gerard,Poya Yasaei,Xuan Hu,Arijita Mukherjee,Kah Chun Lau,Rajeev S. Assary,Fatemeh Khalili-Araghi,Robert F. Klie,Larry A. Curtiss,Amin Salehi-Khojin, "A lithium-oxygen battery with a long cycle life in an air-like atmosphere," Nature, March 2018,  Springer Nature, 2018 . doi: 10.1038/nature25984 view abstract
Ahmed Abdul Moiz, Pinaki Pal, Daniel Probst, Yuanjiang Pei, Yu Zhang, Sibendu Som, Janardhan Kodavasal , "A Machine Learning-Genetic Algorithm (Ml-Ga) Approach for Rapid Optimization Using High-Performance Computing," SAE International Journal of Commercial Vehicles, April 2018,  vol. 127, SAE International , 2018 , pp. 291-306, . doi: 10.4271/2018-01-0190 view abstract
JifuTan, Talid R.Sinno, Scott L. Diamond, "A parallel fluid–solid coupling model using LAMMPS and Palabos based on the immersed boundary method," Journal of Computational Science, March 2018,  vol. 25, Elsevier, 2018 , pp. 89-100, . doi: 10.1016/j.jocs.2018.02.006 view abstract
Mehdi Tondravi,William Scullin,Ming Du,Rafael Vescovi,Vincent De Andrade,Chris Jacobsen,Konrad Paul Kording,Doga Gursoy,Eva Dyer, "A Pipeline for Distributed Segmentation of Teravoxel Tomography Datasets," Microscopy Society of America 2018, December 2018,  Cambridge University Press (CUP), 2018 . doi: 10.1017/s143192761801320x view abstract
Michael Kruse, Hal Finkel, "A Proposal for Loop-Transformation Pragmas," Evolving OpenMP for Evolving Architectures, January 2018,  Barcelona, Spain, Springer, 2018 , pp. 37-52, . doi: 10.1007/978-3-319-98521-3_3 view abstract
Sungwook Hong, Aravind Krishnamoorthy, Chunyang Sheng, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, "A Reactive Molecular Dynamics Study of Atomistic Mechanisms During Synthesis of MoS2 Layers by Chemical Vapor Deposition," MRS Advances, January 2018,  Cambridge Core, 2018 . doi: 10.1557/adv.2018.67 view abstract
R. Kuriki, T. Ichibha, K. Hongo, D. Lu, R Maezono, H. Kageyama, O. Ishitani, K. Oka, K. Maeda, "A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction," Journal of the American Chemical Society, May 2018,  vol. 140, no. 21, ACS, 2018 , pp. 6648+6655, . doi: 10.1021/jacs.8b02822 view abstract
James C. Osborn, Xiao-Yong Jin, "A staggered eigensolver based on sparse matrix bidiagonalization," 35th International Symposium on Lattice Field Theory, March 2018,  EPJ, 2018 . doi: 10.1051/epjconf/201817509011 view abstract
Vladimir Mironov, Yuri Alexeev, Vikram Khipple Mulligan, Dmitri G. Fedorov, "A systematic study of minima in alanine dipeptide," Journal of COmputational Chemistry banner, October 2018,  vol. 40, no. 2, John Wiley & Sons, Inc., 2018 , pp. 297-309, . doi: 10.1002/jcc.25589 view abstract
Mauricio Ponga,Dingyi Sun, "A unified framework for heat and mass transport at the atomic scale," IOP Science, March 2018,  IOP Publishing, 2018 . doi: 10.1088/1361-651x/aaaf94 view abstract
Judit Planas, Fabien Delalondre, Felix Schürmann, "Accelerating Data Analysis in Simulation Neuroscience with Big Data Technologies," International Conference on Computational Science, June 2018,  SpringerLink, 2018 , pp. pp 363-377, . doi: 10.1007/978-3-319-93698-7_28 view abstract
Peilong Lu, Duyoung Min, Frank DiMaio, Kathy Y. Wei, Michael D. Vahey, Scott E. Boyken, Zibo Chen, Jorge A. Fallas, George Ueda, William Sheffler, Vikram Khipple Mulligan, Wenqing Xu, James U. Bowie, David Baker, "Accurate computational design of multipass transmembrane proteins," Science, March 2018,  vol. 359, no. 6379, AAAS, 2018 , pp. 1042-1046, . doi: 10.1126/science.aaq1739 view abstract
I L Rakhno, N V Mokhov, I S Tropin, D Ene, "Activation assessment of the soil around the ESS accelerator tunnel," Journal of Physics, January 2018,  vol. 1046, no. 1, IOP Science, 2018 , pp. 012020, view abstract
Jingrui Li, Mathilde Bouchard, Peter Reiss, Dmitry Aldakov , Stéphanie Pouge, Renaud Demadrille, Cyril Aumaitre, Bernhard Frick, David Djurado, Mariana Rossi and Patrick Rinke, "Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects," The Journal of Physical Chemistry Letters, July 2018,  American Chemical Society, 2018 . doi: 10.1021/acs.jpclett.8b01321 view abstract
Various, "Active Flow and Combustion Control 2018," Active Flow and Combustion Control 2018, August 2018,  Berlin, Germany, Springer, 2018 . doi: 10.1007/978-3-319-98177-2 view abstract
Lifei Zhao, Zhen Li, Bruce Caswell, Jie Ouyang, George Em Karniadakis, "Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows," Journal of Computational Physics, February 2018,  Elsevier, 2018 . doi: 10.1016/j.jcp.2018.02.039 view abstract
T. Ichibha, K. Hongo, I. Motochi, N.W. Makau, G.O. Amolo, R. Maezono, "Adhesion of electrodes on diamond (111) surface: A DFT study," Diamond and Related Materials, January 2018,  vol. 81, Elsevier, 2018 , pp. 168-175, . doi: 10.1016/j.diamond.2017.12.008 view abstract
Laura E Ratcliff, A Degomme, José A Flores-Livas, Stefan Goedecker, Luigi Genovese, "Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers," Journal of Physics:Condensed Matter, February 2018,  vol. 30, no. 9, IOP Publishing, 2018 view abstract

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