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Physical Chemistry Chemical Physics : PCCP
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April 20, 2012
A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation
Thomas F Hughes, Jeremy N Harvey, Richard A Friesner
The Journal of Chemical Physics
|
December 10, 2008
Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions
Dahlia A Goldfeld, Arteum D Bochevarov, Richard A Friesner
Journal of Chemical Theory and Computation
|
November 8, 2011
Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energies
Severin T Schneebeli, Arteum D Bochevarov, Richard A Friesner
The Journal of Physical Chemistry. B
|
April 9, 2014
Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method
Steven V Jerome, Thomas F Hughes, Richard A Friesner
Protein Science : a Publication of the Protein Society
|
October 7, 2015
Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450
Steven V Jerome, Thomas F Hughes, Richard A Friesner
Journal of the American Chemical Society
|
July 26, 2002
Reactions of methane monooxygenase intermediate Q with derivatized methanes
Edna A Ambundo, Richard A Friesner, Stephen J Lippard
Inorganic Chemistry
|
December 23, 2003
cis-[Pt(NH3)2(L)]2+/+ (L = Cl, H2O, NH3) binding to purines and CO: does pi-back-donation play a role?
Mu-Hyun Baik, Richard A Friesner, Stephen J Lippard
Journal of Molecular Biology
|
March 6, 2004
Computational modeling of the catalytic reaction in triosephosphate isomerase
Victor Guallar, Matt Jacobson, Ann McDermott, et al.
Journal of the American Chemical Society
|
April 19, 2002
Theoretical study on the stability of N-glycosyl bonds: why does N7-platination not promote depurination?
Mu-Hyun Baik, Richard A Friesner, Stephen J Lippard
Biorxiv : the Preprint Server for Biology
|
February 7, 2023
Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics
Xu Yi, Lichirui Zhang, Richard A Friesner, et al.
Page
of 19
Search research articles
Search
Showing results (41-50 of 182) with videos related to
Sort By:
Page
of 19
Physical Chemistry Chemical Physics : PCCP
|
April 20, 2012
A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation
Thomas F Hughes, Jeremy N Harvey, Richard A Friesner
The Journal of Chemical Physics
|
December 10, 2008
Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions
Dahlia A Goldfeld, Arteum D Bochevarov, Richard A Friesner
Journal of Chemical Theory and Computation
|
November 8, 2011
Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energies
Severin T Schneebeli, Arteum D Bochevarov, Richard A Friesner
The Journal of Physical Chemistry. B
|
April 9, 2014
Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method
Steven V Jerome, Thomas F Hughes, Richard A Friesner
Protein Science : a Publication of the Protein Society
|
October 7, 2015
Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450
Steven V Jerome, Thomas F Hughes, Richard A Friesner
Journal of the American Chemical Society
|
July 26, 2002
Reactions of methane monooxygenase intermediate Q with derivatized methanes
Edna A Ambundo, Richard A Friesner, Stephen J Lippard
Inorganic Chemistry
|
December 23, 2003
cis-[Pt(NH3)2(L)]2+/+ (L = Cl, H2O, NH3) binding to purines and CO: does pi-back-donation play a role?
Mu-Hyun Baik, Richard A Friesner, Stephen J Lippard
Journal of Molecular Biology
|
March 6, 2004
Computational modeling of the catalytic reaction in triosephosphate isomerase
Victor Guallar, Matt Jacobson, Ann McDermott, et al.
Journal of the American Chemical Society
|
April 19, 2002
Theoretical study on the stability of N-glycosyl bonds: why does N7-platination not promote depurination?
Mu-Hyun Baik, Richard A Friesner, Stephen J Lippard
Biorxiv : the Preprint Server for Biology
|
February 7, 2023
Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics
Xu Yi, Lichirui Zhang, Richard A Friesner, et al.
Page
of 19