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Heather J Kulik

Showing results (1-10 of 182) with videos related to

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Journal of Chemical Information and Modeling|June 3, 2025
Incorporating Anionic Ligands in Chemical Space Exploration with New Ligand Additivity RelationshipsHeather J Kulik
The Journal of Chemical Physics|July 3, 2015
Perspective: Treating electron over-delocalization with the DFT+U methodHeather J Kulik
Physical Chemistry Chemical Physics : PCCP|July 31, 2018
Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transferHeather J Kulik
The Journal of Chemical Physics|September 28, 2010
Systematic study of first-row transition-metal diatomic molecules: a self-consistent DFT+U approachHeather J Kulik, Nicola Marzari
The Journal of Chemical Physics|March 10, 2011
Transition-metal dioxides: a case for the intersite term in Hubbard-model functionalsHeather J Kulik, Nicola Marzari
Journal of Chemical Theory and Computation|November 19, 2019
Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal ChemistryFang Liu, Heather J Kulik
The Journal of Physical Chemistry. B|July 8, 2021
Protein Dynamics and Substrate Protonation States Mediate the Catalytic Action of <i>trans</i>-4-Hydroxy-l-Proline DehydrataseZhongyue Yang, Heather J Kulik
The Journal of Chemical Physics|December 3, 2008
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+Heather J Kulik, Nicola Marzari
Journal of Chemical Theory and Computation|January 4, 2018
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+UQing Zhao, Heather J Kulik
The Journal of Chemical Physics|April 16, 2024
Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parametersYeongsu Cho, Heather J Kulik
Pageof 19

Showing results (1-10 of 182) with videos related to

Sort By:
Pageof 19
Journal of Chemical Information and Modeling|June 3, 2025
Incorporating Anionic Ligands in Chemical Space Exploration with New Ligand Additivity RelationshipsHeather J Kulik
The Journal of Chemical Physics|July 3, 2015
Perspective: Treating electron over-delocalization with the DFT+U methodHeather J Kulik
Physical Chemistry Chemical Physics : PCCP|July 31, 2018
Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transferHeather J Kulik
The Journal of Chemical Physics|September 28, 2010
Systematic study of first-row transition-metal diatomic molecules: a self-consistent DFT+U approachHeather J Kulik, Nicola Marzari
The Journal of Chemical Physics|March 10, 2011
Transition-metal dioxides: a case for the intersite term in Hubbard-model functionalsHeather J Kulik, Nicola Marzari
Journal of Chemical Theory and Computation|November 19, 2019
Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal ChemistryFang Liu, Heather J Kulik
The Journal of Physical Chemistry. B|July 8, 2021
Protein Dynamics and Substrate Protonation States Mediate the Catalytic Action of <i>trans</i>-4-Hydroxy-l-Proline DehydrataseZhongyue Yang, Heather J Kulik
The Journal of Chemical Physics|December 3, 2008
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+Heather J Kulik, Nicola Marzari
Journal of Chemical Theory and Computation|January 4, 2018
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+UQing Zhao, Heather J Kulik
The Journal of Chemical Physics|April 16, 2024
Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parametersYeongsu Cho, Heather J Kulik
Pageof 19