Spencer R. Pruitt
Spencer R. Pruitt
Northeastern University
northeastern.edu üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
8292012
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
1942009
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), 154102, 2020
1242020
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
682009
Efficient and accurate fragmentation methods
SR Pruitt, C Bertoni, KR Brorsen, MS Gordon
Accounts of chemical research 47 (9), 2786-2794, 2014
642014
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
642012
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
552010
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
532012
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
502013
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
492016
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
322016
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
242012
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
162013
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
142015
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
82017
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
82014
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, 601-616, 2021
32021
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
12018
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
12017
Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals
MS Gordon, SR Pruitt, SS Leang, G Fletcher, Y Alexeev
Argonne National Lab.(ANL), Argonne, IL (United States), 2017
2017
Sistem, işlemi şu anda gerçekleştiremiyor. Daha sonra yeniden deneyin.
Makaleler 1–20