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Publications

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Author Title [ Type(Desc)] Year
Filters: Author is Ufimtsev, Ivan S  [Clear All Filters]
Conference Paper
Ufimtsev IS, Martínez TJ.  2008.  COMP 60-Graphical processing unit: A novel computational architecture for quantum chemistry. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 236
Ufimtsev IS, Luehr N, Titov A, Martínez TJ.  2011.  Electronic Structure and First Principles Dynamics on Graphical Processing Units. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242
Ufimtsev IS, Martínez TJ.  2009.  First principles molecular dynamics simulation of proteins on graphical processing units. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 237
Isborn CM, Luehr N, Gour JR, Ufimtsev IS, Martínez TJ.  2011.  GPU accelerated QM and QM/MM calculation of CIS/TDDFT excited states. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242
Ufimtsev IS, Martínez TJ.  2008.  PHYS 125-Leveraging graphical processing units (GPUs) for quantum chemistry. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 235
Ufimtsev IS, Martínez TJ.  2013.  Rotational dynamics of water near protein binding sites: Insights from ab initio molecular dynamics simulation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 246
Martínez TJ, Hohenstein E, Kokkila SIL, Ufimtsev IS, Luehr N, Parrish R.  2013.  Tensor hypercontraction and graphical processing units for electronic structure and ab initio molecular dynamics. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 246
Journal Article
Kulik HJ, Luehr N, Ufimtsev IS, Martínez TJ.  2012.  Ab initio quantum chemistry for protein structures. The Journal of Physical Chemistry B. 116:12501–12509.
Ufimtsev IS, Luehr N, Martínez TJ.  2011.  Charge transfer and polarization in solvated proteins from ab initio molecular dynamics. The Journal of Physical Chemistry Letters. 2:1789–1793.
Luehr N, Ufimtsev IS, Martínez TJ.  2011.  Dynamic precision for electron repulsion integral evaluation on graphical processing units (GPUs). Journal of Chemical Theory and Computation. 7:949–954.
Isborn CM, Luehr N, Ufimtsev IS, Martínez TJ.  2011.  Excited-state electronic structure with configuration interaction singles and Tamm–Dancoff time-dependent density functional theory on graphical processing units. Journal of chemical theory and computation. 7:1814–1823.
Titov AV, Ufimtsev IS, Luehr N, Martínez TJ.  2012.  Generating efficient quantum chemistry codes for novel architectures. Journal of Chemical Theory and Computation. 9:213–221.
Titov AV, Kindratenko VV, Ufimtsev IS, Martínez TJ.  2010.  Generation of kernels for calculating electron repulsion integrals of high angular momentum functions on GPUs–preliminary results. Proceedings of SAAHPC 2010. :1–3.
Ufimtsev IS, Martínez TJ.  2008.  Graphical processing units for quantum chemistry. Computing in Science & Engineering. 10:26–34.
Roberts ST, Petersen PB, Ramasesha K, Tokmakoff A, Ufimtsev IS, Martínez TJ.  2009.  Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions. Proceedings of the National Academy of Sciences. 106:15154–15159.
Ufimtsev IS, Martínez TJ.  2009.  Quantum chemistry on graphical processing units. 2. Direct self-consistent-field implementation. Journal of Chemical Theory and Computation. 5:1004–1015.
Ufimtsev IS, Martínez TJ.  2009.  Quantum chemistry on graphical processing units. 3. Analytical energy gradients, geometry optimization, and first principles molecular dynamics. Journal of Chemical Theory and Computation. 5:2619–2628.