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Journal of Computational Chemistry|March 5, 2019
DFT analysis of the linkage isomerism in penta(ammine)ruthenium(II/III) complexes of benzotriazole: Natural bond orbital method approach and a comprehensive energy decomposition analysisTiago Leyser da Costa Gouveia, Renan Borsoi Campos, Ronny Rocha Ribeiro, et al.Journal of Computational Chemistry|March 20, 2019
Achieving band convergence by tuning the bonding ionicity in n-type Mg3 Sb2Xin Sun, Xin Li, Jiong Yang, et al.Journal of Computational Chemistry|April 2, 2019
Voronoi-based detection of pockets in proteins defined by large and small probesMartin ManakJournal of Computational Chemistry|July 23, 2019
CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulationsYifei Qi, Jumin Lee, Xi Cheng, et al.Journal of Computational Chemistry|April 4, 2019
Description of halogen bonding in semiempirical quantum-mechanical and self-consistent charge density-functional tight-binding methodsJan ŘezáčJournal of Computational Chemistry|April 6, 2019
Delineating Protein-Protein Curvilinear Dissociation Pathways and Energetics with Naïve Multiple-Walker Umbrella Sampling SimulationsDhananjay C Joshi, Jung-Hsin LinJournal of Computational Chemistry|July 18, 2019
Feature vector clustering molecular pairs in computer simulationsHan-Wen Pei, Aatto LaaksonenJournal of Computational Chemistry|January 20, 2017
Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approachZhubin Hu, Bin Zhou, Zhenrong Sun, et al.Journal of Computational Chemistry|January 20, 2017
Rigidity and flexibility in the tetrasaccharide linker of proteoglycans from atomic-resolution molecular simulationCathy Ng, Padmavathy Nandha Premnath, Olgun GuvenchJournal of Computational Chemistry|January 20, 2017
Evaluation of the hybrid resolution PACE model for the study of folding, insertion, and pore formation of membrane associated peptidesMichael D Ward, Shivangi Nangia, Eric R MayPageof 598