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The Journal of Chemical Physics|December 3, 2016
Short- and long-range corrected hybrid density functionals with the D3 dispersion correctionsChih-Wei Wang, Kerwin Hui, Jeng-Da ChaiThe Journal of Chemical Physics|February 1, 2016
SCAN-based hybrid and double-hybrid density functionals from models without fitted parametersKerwin Hui, Jeng-Da ChaiPhysical Chemistry Chemical Physics : PCCP|January 8, 2016
The van der Waals interactions in rare-gas dimers: the role of interparticle interactionsYu-Ting Chen, Kerwin Hui, Jeng-Da ChaiThe Journal of Chemical Physics|April 24, 2012
Density functional theory with fractional orbital occupationsJeng-Da ChaiThe Journal of Chemical Physics|February 3, 2017
Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemesJeng-Da ChaiThe Journal of Chemical Physics|May 17, 2014
Thermally-assisted-occupation density functional theory with generalized-gradient approximationsJeng-Da ChaiScientific Reports|September 10, 2016
Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT StudySonai Seenithurai, Jeng-Da ChaiFrontiers in Chemistry|November 30, 2020
TAO-DFT-Based Ab Initio Molecular DynamicsShaozhi Li, Jeng-Da ChaiScientific Reports|September 12, 2018
Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFTSonai Seenithurai, Jeng-Da ChaiJournal of Chemical Theory and Computation|September 29, 2025
Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFTShaozhi Li, Jeng-Da ChaiPageof 15