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Journal of Computational Chemistry|August 24, 2019
GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-BindingTakeshi Yoshikawa, Nana Komoto, Yoshifumi Nishimura, et al.Journal of Computational Chemistry|November 6, 2018
A simple model of planar membrane: An integral equation investigationTomoaki Yagi, Hirofumi SatoJournal of Computational Chemistry|October 29, 2018
Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, (H2 S)2 and H2 O/H2 SKatelyn M Dreux, Gregory S TschumperJournal of Computational Chemistry|October 29, 2018
OSPREY 3.0: Open-source protein redesign for you, with powerful new featuresMark A Hallen, Jeffrey W Martin, Adegoke Ojewole, et al.Journal of Computational Chemistry|November 1, 2018
Mechanism of the O2 (1 Δg ) generation from the Cl2 /H2 O2 basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulationYa-Ting Wang, Xiang-Yang Liu, Wei-Hai FangJournal of Computational Chemistry|October 21, 2018
Probing vibrational coupling via a grid-based quantum approach-an efficient strategy for accurate calculations of localized normal modes in solid-state systemsUlrich Kuenzer, Martin Klotz, Thomas S HoferJournal of Computational Chemistry|November 17, 2018
A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3 )n ](M = Be, Mg and Ca; n = 1-3)Yan Ying Liang, Bo Li, Xuan Xu, et al.Journal of Computational Chemistry|August 30, 2019
The mechanism of ring-opening polymerization of L-lactide by ICl3 catalysts: Halogen bond catalysis or participating in reactions?Shuaifei Guo, Cuihong Sun, Lingpeng Meng, et al.Journal of Computational Chemistry|August 27, 2020
Encapsulation effect of π-conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single-walled carbon nanotubesJamal Chenouf, Mourad Boutahir, Brahim Fakrach, et al.Journal of Computational Chemistry|May 15, 2008
Insights on protein-DNA recognition by coarse grain modellingP Poulain, A Saladin, B Hartmann, et al.Pageof 598