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Physical Chemistry Chemical Physics : PCCP|June 24, 2015
First-principles assessment of hole transport in pure and Li-doped NiONima Alidoust, Emily A CarterThe Journal of Chemical Physics|May 28, 2005
First principles local pseudopotential for silver: towards orbital-free density-functional theory for transition metalsBaojing Zhou, Emily A CarterJournal of the American Chemical Society|June 28, 2019
Defect-Mediated Charge-Carrier Trapping and Nonradiative Recombination in WSe2 MonolayersLesheng Li, Emily A CarterJournal of the American Chemical Society|September 30, 2015
What Is the Role of Pyridinium in Pyridine-Catalyzed CO2 Reduction on p-GaP Photocathodes?Martina Lessio, Emily A CarterProceedings of the National Academy of Sciences of the United States of America|December 6, 2017
Extending density functional embedding theory for covalently bonded systemsKuang Yu, Emily A CarterThe Journal of Chemical Physics|January 22, 2018
Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis setsXing Zhang, Emily A CarterJournal of Chemical Theory and Computation|August 21, 2020
Revisiting Competing Paths in Electrochemical CO2 Reduction on Copper via Embedded Correlated Wavefunction TheoryQing Zhao, Emily A CarterThe Journal of Chemical Physics|July 21, 2025
Embedded random phase approximation for magnetic systems: H2 dissociative adsorption on Fe(110)Ziyang Wei, Emily A CarterJournal of the American Chemical Society|August 9, 2019
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper NanoparticlesJunwei Lucas Bao, Emily A CarterThe Journal of Chemical Physics|December 9, 2024
Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulationsJan-Niklas Boyn, Emily A CarterPageof 16