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Journal of Computational Chemistry|March 8, 2017
Extension of CAVS coarse-grained model to phospholipid membranes: The importance of electrostaticsHujun Shen, Mingsen Deng, Yachao ZhangJournal of Computational Chemistry|February 18, 2017
Gating energetics of a voltage-dependent K+ channel pore domainGreg Starek, J Alfredo Freites, Simon Bernèche, et al.Journal of Computational Chemistry|February 5, 2017
Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing unitsBaofeng Zhang, Denise Kilburg, Peter Eastman, et al.Journal of Computational Chemistry|February 5, 2017
Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxidesFrancesc Viñes, Oriol Lamiel-García, Kyoung Chul Ko, et al.Journal of Computational Chemistry|January 29, 2017
Reliable and efficient reaction path and transition state finding for surface reactions with the growing string methodMina Jafari, Paul M ZimmermanJournal of Computational Chemistry|January 31, 2017
MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputersMichio Katouda, Takahito NakajimaJournal of Computational Chemistry|January 31, 2017
A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcoholsKoen M Visscher, C Ruben Vosmeer, Rosa A Luirink, et al.Journal of Computational Chemistry|October 31, 2018
Weighted least square analysis method for free energy calculationsDan Hu, Xiaoqing Guan, Yukun WangJournal of Computational Chemistry|October 29, 2018
Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learningKeisuke Takahashi, Itsuki MiyazatoJournal of Computational Chemistry|October 29, 2018
First Principles Calculations Toward Understanding SERS of 2,2'-Bipyridyl Adsorbed on Au, Ag, and Au-Ag NanoalloyMasato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, et al.Pageof 598