Frank C Pickard IV
Title
Cited by
Cited by
Year
Capture of hydroxymethylene and its fast disappearance through tunnelling
PR Schreiner, HP Reisenauer, FC Pickard Iv, AC Simmonett, WD Allen, ...
Nature 453 (7197), 906-909, 2008
2662008
Machine learning force field parameters from ab initio data
Y Li, H Li, FC Pickard IV, B Narayanan, FG Sen, MKY Chan, ...
Journal of chemical theory and computation 13 (9), 4492-4503, 2017
842017
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
FC Pickard IV, EK Pokon, MD Liptak, GC Shields
The Journal of chemical physics 122 (2), 024302, 2005
692005
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
G König, FC Pickard, Y Mei, BR Brooks
Journal of computer-aided molecular design 28 (3), 245-257, 2014
652014
Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5, 8-diradicals
FC Pickard IV, RL Shepherd, AE Gillis, ME Dunn, S Feldgus, ...
The Journal of Physical Chemistry A 110 (7), 2517-2526, 2006
542006
Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with …
FC Pickard IV, ME Dunn, GC Shields
The Journal of Physical Chemistry A 109 (22), 4905-4910, 2005
522005
An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
AC Simmonett, FC Pickard IV, HF Schaefer III, BR Brooks
The Journal of chemical physics 140 (18), 184101, 2014
462014
Efficient treatment of induced dipoles
AC Simmonett, FC Pickard IV, Y Shao, TE Cheatham III, BR Brooks
The Journal of chemical physics 143 (7), 074115, 2015
372015
Comparison of additive and polarizable models with explicit treatment of long-range Lennard-Jones interactions using alkane simulations
AN Leonard, AC Simmonett, FC Pickard IV, J Huang, RM Venable, ...
Journal of chemical theory and computation 14 (2), 948-958, 2018
362018
Computation of hydration free energies using the multiple environment single system quantum mechanical/molecular mechanical method
G König, Y Mei, FC Pickard IV, AC Simmonett, BT Miller, JM Herbert, ...
Journal of chemical theory and computation 12 (1), 332-344, 2016
362016
Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions
Y Mei, AC Simmonett, FC Pickard IV, RA DiStasio Jr, BR Brooks, Y Shao
The Journal of Physical Chemistry A 119 (22), 5865-5882, 2015
332015
CCSD (T), W1, and other model chemistry predictions for gas‐phase deprotonation reactions
FC Pickard IV, DR Griffith, SJ Ferrara, MD Liptak, KN Kirschner, ...
International journal of quantum chemistry 106 (15), 3122-3128, 2006
332006
Mapping the Drude polarizable force field onto a multipole and induced dipole model
J Huang, AC Simmonett, FC Pickard IV, AD MacKerell Jr, BR Brooks
The Journal of chemical physics 147 (16), 161702, 2017
312017
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections
FC Pickard, G König, F Tofoleanu, J Lee, AC Simmonett, Y Shao, ...
Journal of computer-aided molecular design 30 (11), 1087-1100, 2016
292016
An empirical extrapolation scheme for efficient treatment of induced dipoles
AC Simmonett, FC Pickard IV, JW Ponder, BR Brooks
The Journal of chemical physics 145 (16), 164101, 2016
262016
A comparison of QM/MM simulations with and without the Drude oscillator model based on hydration free energies of simple solutes
G König, FC Pickard, J Huang, W Thiel, AD MacKerell, BR Brooks, ...
Molecules 23 (10), 2695, 2018
222018
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in …
G König, FC Pickard, J Huang, AC Simmonett, F Tofoleanu, J Lee, ...
Journal of computer-aided molecular design 30 (11), 989-1006, 2016
202016
Efficient and Accurate Characterization of the Bergman Cyclization for Several Enediynes Including an Expanded Substructure of Esperamicin A1
EC Sherer, KN Kirschner, FC Pickard IV, C Rein, S Feldgus, GC Shields
The Journal of Physical Chemistry B 112 (51), 16917-16934, 2008
182008
Interactions of water and alkanes: modifying additive force fields to account for polarization effects
A Krämer, FC Pickard IV, J Huang, RM Venable, AC Simmonett, D Reith, ...
Journal of chemical theory and computation 15 (6), 3854-3867, 2019
172019
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
FC Pickard IV, G König, AC Simmonett, Y Shao, BR Brooks
Bioorganic & medicinal chemistry 24 (20), 4988-4997, 2016
162016
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Articles 1–20