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The Journal of Chemical Physics|November 7, 2023
Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theoryKevin Carter-Fenk, James Shee, Martin Head-GordonThe Journal of Chemical Physics|April 10, 2014
Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited statesKristina D Closser, Oliver Gessner, Martin Head-GordonJournal of Chemical Theory and Computation|December 12, 2023
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular InteractionsHengyuan Shen, Srimukh Prasad Veccham, Martin Head-GordonInorganic Chemistry|April 22, 2008
Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational studyRohini C Lochan, Rustam Z Khaliullin, Martin Head-GordonAccounts of Chemical Research|February 23, 2013
A correlated electron view of singlet fissionPaul M Zimmerman, Charles B Musgrave, Martin Head-GordonThe Journal of Chemical Physics|November 12, 2013
Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomersPartha P Bera, Martin Head-Gordon, Timothy J LeeJournal of Chemical Theory and Computation|May 11, 2018
Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal SurfacesAlejandro J Garza, Alexis T Bell, Martin Head-GordonJournal of Chemical Theory and Computation|May 9, 2022
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to FourJiashu Liang, Xintian Feng, Diptarka Hait, et al.Chemical Science|June 7, 2021
The rupture mechanism of rubredoxin is more complex than previously thoughtMaximilian Scheurer, Andreas Dreuw, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|January 2, 2024
Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in AcetylacetoneJuan E Arias-Martinez, Hamlin Wu, Martin Head-GordonPageof 735