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Proceedings of the National Academy of Sciences of the United States of America|May 16, 2019
Unsupervised determination of protein crystal structuresIvan S Ufimtsev, Michael LevittProceedings of the National Academy of Sciences of the United States of America|May 16, 2019
Solving the structure of Lgl2, a difficult blind test of unsupervised structure determinationIvan S Ufimtsev, Lior Almagor, William I Weis, et al.Journal of Chemical Theory and Computation|December 2, 2015
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral EvaluationIvan S Ufimtsev, Todd J MartínezJournal of Chemical Theory and Computation|November 27, 2015
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field ImplementationIvan S Ufimtsev, Todd J MartinezJournal of Chemical Theory and Computation|December 4, 2015
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular DynamicsIvan S Ufimtsev, Todd J MartinezJournal of Chemical Theory and Computation|November 26, 2015
Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)Nathan Luehr, Ivan S Ufimtsev, Todd J MartínezJournal of Chemical Theory and Computation|June 21, 2011
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing UnitsChristine M Isborn, Nathan Luehr, Ivan S Ufimtsev, et al.Journal of Chemical Theory and Computation|November 22, 2015
Generating Efficient Quantum Chemistry Codes for Novel ArchitecturesAlexey V Titov, Ivan S Ufimtsev, Nathan Luehr, et al.Journal of Molecular Graphics & Modelling|August 3, 2010
GPU-accelerated molecular modeling coming of ageJohn E Stone, David J Hardy, Ivan S Ufimtsev, et al.The Journal of Chemical Physics|June 15, 2015
An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing unitsEdward G Hohenstein, Nathan Luehr, Ivan S Ufimtsev, et al.Pageof 20