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The Journal of Chemical Physics
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November 3, 2016
Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor
Xiongwu Wu, Frank C Pickard, Bernard R Brooks
The Journal of Physical Chemistry. A
|
July 13, 2006
Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with water and ammonia; atmospheric implications
Frank C Pickard, Meghan E Dunn, George C Shields
Journal of Computer-Aided Molecular Design
|
February 8, 2014
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
Gerhard König, Frank C Pickard, Ye Mei, et al.
Journal of Computational Chemistry
|
September 4, 2012
Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
An Ghysels, Benjamin T Miller, Frank C Pickard, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 4, 2024
Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules
Yizhou Liu, Frank C Pickard, Gregory W Sluggett, et al.
The Journal of Chemical Physics
|
May 17, 2014
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
Andrew C Simmonett, Frank C Pickard, Henry F Schaefer, et al.
The Journal of Chemical Physics
|
November 3, 2016
An empirical extrapolation scheme for efficient treatment of induced dipoles
Andrew C Simmonett, Frank C Pickard, Jay W Ponder, et al.
Journal of Chemical Information and Modeling
|
December 19, 2024
Essential Considerations for Free Energy Calculations of RNA-Small Molecule Complexes: Lessons from the Theophylline-Binding RNA Aptamer
Ali Rasouli, Frank C Pickard, Sreyoshi Sur, et al.
The Journal of Chemical Physics
|
January 11, 2005
Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water
Frank C Pickard, Emma K Pokon, Matthew D Liptak, et al.
Bioorganic & Medicinal Chemistry
|
September 27, 2016
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
Frank C Pickard, Gerhard König, Andrew C Simmonett, et al.
Page
of 4
Search research articles
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Showing results (1-10 of 36) with videos related to
Sort By:
Page
of 4
The Journal of Chemical Physics
|
November 3, 2016
Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor
Xiongwu Wu, Frank C Pickard, Bernard R Brooks
The Journal of Physical Chemistry. A
|
July 13, 2006
Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with water and ammonia; atmospheric implications
Frank C Pickard, Meghan E Dunn, George C Shields
Journal of Computer-Aided Molecular Design
|
February 8, 2014
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
Gerhard König, Frank C Pickard, Ye Mei, et al.
Journal of Computational Chemistry
|
September 4, 2012
Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
An Ghysels, Benjamin T Miller, Frank C Pickard, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 4, 2024
Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules
Yizhou Liu, Frank C Pickard, Gregory W Sluggett, et al.
The Journal of Chemical Physics
|
May 17, 2014
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
Andrew C Simmonett, Frank C Pickard, Henry F Schaefer, et al.
The Journal of Chemical Physics
|
November 3, 2016
An empirical extrapolation scheme for efficient treatment of induced dipoles
Andrew C Simmonett, Frank C Pickard, Jay W Ponder, et al.
Journal of Chemical Information and Modeling
|
December 19, 2024
Essential Considerations for Free Energy Calculations of RNA-Small Molecule Complexes: Lessons from the Theophylline-Binding RNA Aptamer
Ali Rasouli, Frank C Pickard, Sreyoshi Sur, et al.
The Journal of Chemical Physics
|
January 11, 2005
Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water
Frank C Pickard, Emma K Pokon, Matthew D Liptak, et al.
Bioorganic & Medicinal Chemistry
|
September 27, 2016
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
Frank C Pickard, Gerhard König, Andrew C Simmonett, et al.
Page
of 4