Showing results (11-20 of 191) with videos related to
Sort By:
Pageof 20
Journal of Chemical Theory and Computation|September 15, 2018
Potential Functional Embedding Theory with an Improved Kohn-Sham Inversion AlgorithmQi Ou, Emily A CarterThe Journal of Chemical Physics|May 17, 2014
Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductorsIlgyou Shin, Emily A CarterJournal of Chemical Theory and Computation|May 7, 2026
Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion PairingXuezhi Bian, Emily A CarterThe Journal of Physical Chemistry. A|January 27, 2006
Insight into selected reactions in low-temperature dimethyl ether combustion from Born-Oppenheimer molecular dynamicsAmity Andersen, Emily A CarterJournal of Chemical Theory and Computation|December 22, 2018
Subspace Density Matrix Functional Embedding Theory: Theory, Implementation, and Applications to Molecular SystemsXing Zhang, Emily A CarterThe Journal of Physical Chemistry. B|February 26, 2020
Oxidation State of GaP Photoelectrode Surfaces under Electrochemical Conditions for Photocatalytic CO2 ReductionShenzhen Xu, Emily A CarterChemical Society Reviews|November 1, 2012
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxidesPeilin Liao, Emily A CarterPhysical Chemistry Chemical Physics : PCCP|November 29, 2008
Transferable local pseudopotentials for magnesium, aluminum and siliconChen Huang, Emily A CarterProceedings of the National Academy of Sciences of the United States of America|October 30, 2019
Optimal functionalization of a molecular electrocatalyst for hydride transferShenzhen Xu, Emily A CarterPhysical Chemistry Chemical Physics : PCCP|July 16, 2011
Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmarkPeilin Liao, Emily A CarterPageof 20