| Fragmentation methods: A route to accurate calculations on large systems MS Gordon, DG Fedorov, SR Pruitt, LV Slipchenko Chemical reviews 112 (1), 632-672, 2012 | 1062 | 2012 |
| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of chemical physics 152 (15), 2020 | 873 | 2020 |
| Accurate methods for large molecular systems MS Gordon, JM Mullin, SR Pruitt, LB Roskop, LV Slipchenko, JA Boatz The Journal of Physical Chemistry B 113 (29), 9646-9663, 2009 | 222 | 2009 |
| PLEASE CITE THIS ARTIC LE AS DOI: 10.1063/5.0068530 M GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... Sosonkina, V. Sundriyal, A. Tiwari, JL Galvez Vallejo, B. Westheimer, M …, 2020 | 116 | 2020 |
| Efficient and accurate fragmentation methods SR Pruitt, C Bertoni, KR Brorsen, MS Gordon Accounts of chemical research 47 (9), 2786-2794, 2014 | 90 | 2014 |
| Systematic fragmentation method and the effective fragment potential: an efficient method for capturing molecular energies JM Mullin, LB Roskop, SR Pruitt, MA Collins, MS Gordon The Journal of Physical Chemistry A 113 (37), 10040-10049, 2009 | 73 | 2009 |
| The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters SR Pruitt, MA Addicoat, MA Collins, MS Gordon Physical Chemistry Chemical Physics 14 (21), 7752-7764, 2012 | 72 | 2012 |
| Fully integrated effective fragment molecular orbital method SR Pruitt, C Steinmann, JH Jensen, MS Gordon Journal of Chemical Theory and Computation 9 (5), 2235-2249, 2013 | 69 | 2013 |
| Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2 DA Fedorov, SR Pruitt, K Keipert, MS Gordon, SA Varganov The Journal of Physical Chemistry A 120 (18), 2911-2919, 2016 | 63 | 2016 |
| Large-scale MP2 calculations on the Blue Gene architecture using the fragment molecular orbital method GD Fletcher, DG Fedorov, SR Pruitt, TL Windus, MS Gordon Journal of chemical theory and computation 8 (1), 75-79, 2012 | 60 | 2012 |
| Open-shell formulation of the fragment molecular orbital method SR Pruitt, DG Fedorov, K Kitaura, MS Gordon Journal of Chemical Theory and Computation 6 (1), 1-5, 2010 | 59 | 2010 |
| Importance of three-body interactions in molecular dynamics simulations of water demonstrated with the fragment molecular orbital method SR Pruitt, H Nakata, T Nagata, M Mayes, Y Alexeev, G Fletcher, ... Journal of chemical theory and computation 12 (4), 1423-1435, 2016 | 45 | 2016 |
| Geometry optimizations of open-shell systems with the fragment molecular orbital method SR Pruitt, DG Fedorov, MS Gordon The Journal of Physical Chemistry A 116 (20), 4965-4974, 2012 | 24 | 2012 |
| Ab initio investigation of the aqueous solvation of the nitrate ion SR Pruitt, KR Brorsen, MS Gordon Physical Chemistry Chemical Physics 17 (40), 27027-27034, 2015 | 20 | 2015 |
| Hexamers and witchamers: Which hex do you choose? SR Pruitt, SS Leang, P Xu, DG Fedorov, MS Gordon Computational and Theoretical Chemistry 1021, 70-83, 2013 | 20 | 2013 |
| Mapping interaction energies in chorismate mutase with the fragment molecular orbital method SR Pruitt, C Steinmann The Journal of Physical Chemistry A 121 (8), 1797-1807, 2017 | 10 | 2017 |
| Surface affinity of the hydronium Ion: The effective fragment potential and umbrella sampling KR Brorsen, SR Pruitt, MS Gordon The Journal of Physical Chemistry B 118 (49), 14382-14387, 2014 | 9 | 2014 |
| Multi-level parallelization of the fragment molecular orbital method in GAMESS VA Mironov, Y Alexeev, DG Fedorov, H Umeda, S Pruitt, A Gaenko, ... Recent Advances of the Fragment Molecular Orbital Method: Enhanced …, 2021 | 4 | 2021 |
| Proton Transfer in 1, 2, 4-Triazolium Dinitramide: Effect of Aqueous Microsolvation JA Conrad, SR Pruitt, MS Gordon The Journal of Physical Chemistry A 122 (37), 7443-7454, 2018 | 2 | 2018 |
| Exploring the performance of electron correlation method implementations on kove xpds C Bertoni, W Allcock, B Toonen, S Pruitt, M Gordon 2017, poster presented at the 2017 International Conference for High …, 2017 | 1 | 2017 |
