| 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 | 313 | 2008 |
| 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 | 140 | 2017 |
| 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, 245-257, 2014 | 78 | 2014 |
| 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, EK Pokon, MD Liptak, GC Shields The Journal of chemical physics 122 (2), 2005 | 78 | 2005 |
| Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with … Pickard, ME Dunn, GC Shields The Journal of Physical Chemistry A 109 (22), 4905-4910, 2005 | 60 | 2005 |
| Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5, 8-diradicals Pickard, RL Shepherd, AE Gillis, ME Dunn, S Feldgus, KN Kirschner, ... The Journal of Physical Chemistry A 110 (7), 2517-2526, 2006 | 57 | 2006 |
| 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 | 55 | 2015 |
| 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 | 54 | 2018 |
| An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald AC Simmonett, FC Pickard, HF Schaefer, BR Brooks The Journal of chemical physics 140 (18), 2014 | 52 | 2014 |
| Mapping the Drude polarizable force field onto a multipole and induced dipole model J Huang, AC Simmonett, FC Pickard, AD MacKerell, BR Brooks The Journal of chemical physics 147 (16), 2017 | 51 | 2017 |
| 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 | 48 | 2016 |
| Efficient treatment of induced dipoles AC Simmonett, FC Pickard, Y Shao, TE Cheatham, BR Brooks The Journal of chemical physics 143 (7), 2015 | 42 | 2015 |
| 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 IV, J Huang, W Thiel, AD MacKerell Jr, BR Brooks, ... Molecules 23 (10), 2695, 2018 | 38 | 2018 |
| 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, 989-1006, 2016 | 35 | 2016 |
| 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, 1087-1100, 2016 | 35 | 2016 |
| 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 | 33 | 2006 |
| An empirical extrapolation scheme for efficient treatment of induced dipoles AC Simmonett, FC Pickard, JW Ponder, BR Brooks The Journal of chemical physics 145 (16), 2016 | 32 | 2016 |
| 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 | 24 | 2019 |
| 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 | 21 | 2008 |
| An estimation of hybrid quantum mechanical molecular mechanical polarization energies for small molecules using polarizable force-field approaches J Huang, Y Mei, G König, AC Simmonett, FC Pickard IV, Q Wu, LP Wang, ... Journal of chemical theory and computation 13 (2), 679-695, 2017 | 20 | 2017 |
Bernard R. BrooksNIH NHLBIVerified email at nih.gov
