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The Journal of Chemical Physics|July 23, 2004
Direct determination of multipole moments of Cartesian Gaussian functions in spherical polar coordinatesCheol Ho ChoiJournal of Computational Chemistry|April 12, 2019
Development of a new parameter optimization scheme for a reactive force field based on a machine learning approachHiroya Nakata, Shandan BaiThe Journal of Chemical Physics|July 23, 2004
Surface reaction mechanisms of hydrazine on Si(100)-2 x 1 surface: NH3 desorption pathwaysChultack Lim, Cheol Ho ChoiThe Journal of Chemical Physics|May 24, 2011
Thermal decomposition mechanisms of methylamine, ethylamine, and 1-propylamine on Si(100)-2 × 1 surfaceJieun Cho, Cheol Ho ChoiThe Journal of Chemical Physics|September 9, 2004
Cycloaddition reactions of cyanogen (C2N2) on the Si(100)-2x1 surfaceChultack Lim, Cheol Ho ChoiThe Journal of Physical Chemistry Letters|May 26, 2026
Oxidation-State-Controlled Janus Behavior in Eumelanin: Nonadiabatic Branching between Photoprotection and PhotoreactivityMaryam Farmani, Cheol Ho ChoiJournal of Chemical Theory and Computation|February 8, 2023
Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G FedorovJournal of Chemical Theory and Computation|October 30, 2024
OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source EcosystemVladimir Mironov, Konstantin Komarov, Jingbai Li, et al.Journal of Computational Chemistry|October 10, 2018
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital methodHiroya Nakata, Dmitri G FedorovPhysical Chemistry Chemical Physics : PCCP|June 13, 2019
Simulations of infrared and Raman spectra in solution using the fragment molecular orbital methodHiroya Nakata, Dmitri G FedorovPageof 14