| 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 | 637 | 2009 |
| 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 | 451 | 2008 |
| 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 | 421 | 2010 |
| 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 | 318 | 2009 |
| 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 | 224 | 2013 |
| Graphical processing units for quantum chemistry IS Ufimtsev, TJ Martinez Computing in Science & Engineering 10 (6), 26-34, 2008 | 193 | 2008 |
| 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 | 163 | 2011 |
| 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 | 135 | 2011 |
| 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 | 122 | 2009 |
| 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 | 117 | 2011 |
| 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 | 98 | 2012 |
| 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 | 85 | 2015 |
| 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 | 47 | 2007 |
| 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 | 44 | 2009 |
| 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 | 36 | 2015 |
| 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 | 15 | 2009 |
| 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 | 12 | 2009 |
| 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 | 10 | 2020 |
| 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 | 8 | 2020 |
| dynamical quadrature grids: Applications in density functional calculations N Luehr, I Ufimtsev, T Martinez GPU Computing Gems Emerald Edition, 35-42, 2011 | 7 | 2011 |
Todd J MartinezStanford UniversityVerified email at stanford.edu
