Ivan Ufimtsev
Title
Cited by
Cited by
Year
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
6372009
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
4512008
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
4212010
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
3182009
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
2242013
Graphical processing units for quantum chemistry
IS Ufimtsev, TJ Martinez
Computing in Science & Engineering 10 (6), 26-34, 2008
1932008
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
1632011
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
1352011
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
1222009
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
1172011
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
982012
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), 224103, 2015
852015
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
472007
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
442009
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), 014111, 2015
362015
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
152009
Implementation of scientific computing applications on the Cell Broadband Engine
G Shi, VV Kindratenko, IS Ufimtsev, TJ Martinez, JC Phillips, SA Gottlieb
Scientific Programming 17 (1-2), 135-151, 2009
122009
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), 224110, 2020
102020
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, e1494, 2020
82020
dynamical quadrature grids: Applications in density functional calculations
N Luehr, I Ufimtsev, T Martinez
GPU Computing Gems Emerald Edition, 35-42, 2011
72011
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Articles 1–20