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Journal of Chemical Theory and Computation|January 6, 2016
Pair-Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular FragmentationJie Liu, John M HerbertThe Journal of Chemical Physics|October 2, 2021
Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C<sub>5</sub>H<sub>6</sub>NH<sub>2</sub><sup></sup>Xing Zhang, John M HerbertPhysical Chemistry Chemical Physics : PCCP|July 21, 2025
Computing L- and M-edge spectra using the DFT/CIS method with spin-orbit couplingAniket Mandal, John M HerbertThe Journal of Chemical Physics|August 20, 2014
Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theoryXing Zhang, John M HerbertThe Journal of Physical Chemistry. B|January 28, 2020
Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active SitesSaswata Dasgupta, John M HerbertThe Journal of Chemical Physics|July 23, 2021
Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theoryMontgomery Gray, John M HerbertJournal of Chemical Theory and Computation|October 16, 2024
Importance of Orbital Invariance in Quantifying Electron-Hole Separation and Exciton SizeJohn M Herbert, Aniket MandalJournal of Chemical Theory and Computation|December 3, 2015
Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and LiquidsAdrian Lange, John M HerbertJournal of Chemical Theory and Computation|March 15, 2022
Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce CostMontgomery Gray, John M HerbertJournal of Chemical Theory and Computation|December 5, 2015
Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in SolutionJie Liu, John M HerbertPageof 15