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Journal of Computational Chemistry|November 15, 2019
A Computational Analysis of the Intrinsic Plasticity of Five-Coordinate Cu(II) Complexes and the Factors Leading to the Breakdown of the Orbital Directing Effect in Paddlewheel Secondary Building UnitsKhalid A H Alzahrani, Robert J DeethJournal of Computational Chemistry|January 26, 2019
Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics studyMichael R Mananghaya, Gil N Santos, Dennis YuJournal of Computational Chemistry|January 31, 2019
A grid-based algorithm in conjunction with a gaussian-based model of atoms for describing molecular geometryArghya Chakravorty, Emilio Gallicchio, Emil AlexovJournal of Computational Chemistry|November 13, 2019
Mechanistic Study of Unprecedented Highly Regioselective Hydrocyanation of Terminal Alkynes: Insight into the Origins of the Regioselectivity and Ligand EffectsDandan Jiang, Mingxing Fu, Yajun Zhang, et al.Journal of Computational Chemistry|February 5, 2019
Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theoryAndrew S Rosen, Justin M Notestein, Randall Q SnurrJournal of Computational Chemistry|February 12, 2020
Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energyJiu-Li Chen, Tao Sun, Yi-Bo Wang, et al.Journal of Computational Chemistry|February 15, 2020
Chemical promenades: Exploring potential-energy surfaces with immersive virtual realityMarta Martino, Andrea Salvadori, Federico Lazzari, et al.Journal of Computational Chemistry|February 15, 2020
A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosinesKader Sahin, Emin SaripinarJournal of Computational Chemistry|February 29, 2020
Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionalsKimihiko Hirao, Bun Chan, Jong-Won Song, et al.Journal of Computational Chemistry|December 17, 2019
Oversampling Free Energy Perturbation Simulation in Determination of the Ligand-Binding Free EnergySon Tung Ngo, Trung Hai Nguyen, Nguyen Thanh Tung, et al.Pageof 598