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Thomas W Keal

Showing results (1-10 of 22) with videos related to

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The Journal of Chemical Physics|September 16, 2004
A semiempirical generalized gradient approximation exchange-correlation functionalThomas W Keal, David J Tozer
The Journal of Chemical Physics|January 6, 2006
Semiempirical hybrid functional with improved performance in an extensive chemical assessmentThomas W Keal, David J Tozer
The Journal of Physical Chemistry. B|August 6, 2021
QM/MM Simulations of Protein Crystal Reactivity Guided by MSOX Crystallography: A Copper Nitrite Reductase Case StudyKakali Sen, Michael A Hough, Richard W Strange, et al.
The Journal of Physical Chemistry. A|July 31, 2009
DL-FIND: an open-source geometry optimizer for atomistic simulationsJohannes Kästner, Joanne M Carr, Thomas W Keal, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 3, 2012
Activation of carbon dioxide over zinc oxide by localised electronsGargi Dutta, Alexey A Sokol, C Richard A Catlow, et al.
Molecules (Basel, Switzerland)|November 21, 2018
A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite ReductaseKakali Sen, Michael A Hough, Richard W Strange, et al.
Physical Chemistry Chemical Physics : PCCP|October 11, 2016
Modelling the chemistry of Mn-doped MgO for bulk and (100) surfacesAndrew J Logsdail, Christopher A Downing, Thomas W Keal, et al.
Physical Chemistry Chemical Physics : PCCP|May 12, 2007
Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthaleneAndrew J Robbins, William T K Ng, Dominik Jochym, et al.
Physical Chemistry Chemical Physics : PCCP|February 17, 2006
Assessment of a Coulomb-attenuated exchange-correlation energy functionalMichael J G Peach, Trygve Helgaker, Paweł Sałek, et al.
Chemistry of Materials : a Publication of the American Chemical Society|January 16, 2023
Toward a Consistent Prediction of Defect Chemistry in CeO<sub>2</sub>Xingfan Zhang, Lei Zhu, Qing Hou, et al.
Pageof 3

Showing results (1-10 of 22) with videos related to

Sort By:
Pageof 3
The Journal of Chemical Physics|September 16, 2004
A semiempirical generalized gradient approximation exchange-correlation functionalThomas W Keal, David J Tozer
The Journal of Chemical Physics|January 6, 2006
Semiempirical hybrid functional with improved performance in an extensive chemical assessmentThomas W Keal, David J Tozer
The Journal of Physical Chemistry. B|August 6, 2021
QM/MM Simulations of Protein Crystal Reactivity Guided by MSOX Crystallography: A Copper Nitrite Reductase Case StudyKakali Sen, Michael A Hough, Richard W Strange, et al.
The Journal of Physical Chemistry. A|July 31, 2009
DL-FIND: an open-source geometry optimizer for atomistic simulationsJohannes Kästner, Joanne M Carr, Thomas W Keal, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 3, 2012
Activation of carbon dioxide over zinc oxide by localised electronsGargi Dutta, Alexey A Sokol, C Richard A Catlow, et al.
Molecules (Basel, Switzerland)|November 21, 2018
A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite ReductaseKakali Sen, Michael A Hough, Richard W Strange, et al.
Physical Chemistry Chemical Physics : PCCP|October 11, 2016
Modelling the chemistry of Mn-doped MgO for bulk and (100) surfacesAndrew J Logsdail, Christopher A Downing, Thomas W Keal, et al.
Physical Chemistry Chemical Physics : PCCP|May 12, 2007
Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthaleneAndrew J Robbins, William T K Ng, Dominik Jochym, et al.
Physical Chemistry Chemical Physics : PCCP|February 17, 2006
Assessment of a Coulomb-attenuated exchange-correlation energy functionalMichael J G Peach, Trygve Helgaker, Paweł Sałek, et al.
Chemistry of Materials : a Publication of the American Chemical Society|January 16, 2023
Toward a Consistent Prediction of Defect Chemistry in CeO<sub>2</sub>Xingfan Zhang, Lei Zhu, Qing Hou, et al.
Pageof 3