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Ivan Ufimtsev
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Quantum chemistry on graphical processing units. 3. Analytical energy gradients, geometry optimization, and first principles molecular dynamics
IS Ufimtsev, TJ Martinez
Journal of Chemical Theory and Computation 5 (10), 2619-2628, 2009
9302009
Quantum chemistry on graphical processing units. 1. Strategies for two-electron integral evaluation
IS Ufimtsev, TJ Martinez
Journal of Chemical Theory and Computation 4 (2), 222-231, 2008
6152008
GPU-accelerated molecular modeling coming of age
JE Stone, DJ Hardy, IS Ufimtsev, K Schulten
Journal of Molecular Graphics and Modelling 29 (2), 116-125, 2010
5062010
Quantum chemistry on graphical processing units. 2. Direct self-consistent-field implementation
IS Ufimtsev, TJ Martinez
Journal of Chemical Theory and Computation 5 (4), 1004-1015, 2009
4452009
Generating efficient quantum chemistry codes for novel architectures
AV Titov, IS Ufimtsev, N Luehr, TJ Martinez
Journal of chemical theory and computation 9 (1), 213-221, 2013
3712013
Excited-state electronic structure with configuration interaction singles and Tamm–Dancoff time-dependent density functional theory on graphical processing units
CM Isborn, N Luehr, IS Ufimtsev, TJ Martínez
Journal of Chemical Theory and Computation 7 (6), 1814-1823, 2011
2332011
Graphical processing units for quantum chemistry
IS Ufimtsev, TJ Martinez
Computing in Science & Engineering 10 (6), 26-34, 2008
2282008
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
S Seritan, C Bannwarth, BS Fales, EG Hohenstein, CM Isborn, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1494, 2021
2042021
Dynamic precision for electron repulsion integral evaluation on graphical processing units (GPUs)
N Luehr, IS Ufimtsev, TJ Martinez
Journal of Chemical Theory and Computation 7 (4), 949-954, 2011
1792011
Charge transfer and polarization in solvated proteins from ab initio molecular dynamics
IS Ufimtsev, N Luehr, TJ Martinez
The Journal of Physical Chemistry Letters 2 (14), 1789-1793, 2011
1422011
Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions
ST Roberts, PB Petersen, K Ramasesha, A Tokmakoff, IS Ufimtsev, ...
Proceedings of the National Academy of Sciences 106 (36), 15154-15159, 2009
1362009
Ab initio quantum chemistry for protein structures
HJ Kulik, N Luehr, IS Ufimtsev, TJ Martinez
The Journal of Physical Chemistry B 116 (41), 12501-12509, 2012
1222012
An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
EG Hohenstein, N Luehr, IS Ufimtsev, TJ Martínez
The Journal of Chemical Physics 142 (22), 2015
1212015
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
S Seritan, C Bannwarth, BS Fales, EG Hohenstein, ...
The Journal of chemical physics 152 (22), 2020
1052020
Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units
EG Hohenstein, MEF Bouduban, C Song, N Luehr, IS Ufimtsev, ...
The Journal of Chemical Physics 143 (1), 2015
542015
A charged ring model for classical OH−(aq) simulations
IS Ufimtsev, AG Kalinichev, TJ Martinez, RJ Kirkpatrick
Chemical physics letters 442 (1-3), 128-133, 2007
532007
A multistate empirical valence bond model for solvation and transport simulations of OH− in aqueous solutions
IS Ufimtsev, AG Kalinichev, TJ Martinez, RJ Kirkpatrick
Physical Chemistry Chemical Physics 11 (41), 9420-9430, 2009
472009
Quantum chemistry on graphical processing units. 2. Direct Self-Consistent-Field (SCF) implementation
IS Ufimtsev, TJ Martinez
Journal of Chemical Theory and Computation 5 (11), 3138-3138, 2009
252009
Structural insights into the aPKC regulatory switch mechanism of the human cell polarity protein lethal giant larvae 2
L Almagor, IS Ufimtsev, A Ayer, J Li, WI Weis
Proceedings of the National Academy of Sciences 116 (22), 10804-10812, 2019
192019
Direct self-consistent field computations on GPU clusters
G Shi, V Kindratenko, I Ufimtsev, T Martinez
2010 IEEE International Symposium on Parallel & Distributed Processing …, 2010
132010
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Articles 1–20