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Journal of Computational Chemistry|October 28, 2016
d-electron count, ion-pairing and diagonal twist angles in metallo-bis(dithiolene) complexesCharles C Kirkpatrick, John N Truong, Bruce A KowertJournal of Computational Chemistry|October 30, 2016
Developing adaptive QM/MM computer simulations for electrochemistrySebastian Dohm, Eckhard Spohr, Martin KorthJournal of Computational Chemistry|October 25, 2016
Ab initio potential energy surface and vibration-rotation energy levels of beryllium monohydroxideJacek KoputJournal of Computational Chemistry|October 25, 2016
Optimal allosteric stabilization sites using contact stabilization analysisAlex Dickson, Christopher T Bailey, John KaranicolasJournal of Computational Chemistry|November 5, 2016
From C(58) to C(62) and back: Stability, structural similarity, and ring currentLi-Hua Gan, Rui Wu, Jian-Lei Tian, et al.Journal of Computational Chemistry|February 28, 2019
To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population AnalysisKaterina Kyriakidou, Padeleimon Karafiloglou, Eric Glendening, et al.Journal of Computational Chemistry|April 4, 2017
Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitorChristopher R Ellis, Cheng-Chieh Tsai, Fang-Yu Lin, et al.Journal of Computational Chemistry|February 15, 2019
BAR-based optimum adaptive steered MD for configurational samplingXiaohui Wang, Xingzhao Tu, Boming Deng, et al.Journal of Computational Chemistry|February 16, 2019
Modeling large protein-glycosaminoglycan complexes using a fragment-based approachSergey A Samsonov, Martin Zacharias, Isaure Chauvot de BeaucheneJournal of Computational Chemistry|March 5, 2019
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics SimulationsYoshifumi Nishimura, Hiromi NakaiPageof 598