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Author Title [ Type(Desc)] Year
Filters: Author is Todd J Martínez  [Clear All Filters]
Conference Paper
Shi G, Kindratenko V, Ufimtsev I, Martínez TJ.  2010.  Direct self-consistent field computations on GPU clusters. Parallel & Distributed Processing (IPDPS), 2010 IEEE International Symposium on. :1–8.
Miyabe S, Martínez TJ.  2012.  Electron Dynamics with a Mixed Moving/Fixed Frozen Gaussian Basis Set. APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts. 1:1166.
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
Kulik HJ, Martínez TJ.  2012.  Predictive Enzyme Catalysis and Protein Structure with Quantum Chemistry On GPUs. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244
Journal Article
Slavíček P, Martínez TJ.  2010.  Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF. The Journal of chemical physics. 132:234102.
Hudock HR, Levine BG, Thompson AL, Satzger H, Townsend D, Gador N, Ullrich S, Stolow A, Martínez TJ.  2007.  Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine. The Journal of Physical Chemistry A. 111:8500–8508.
Coe JD, Levine BG, Martínez TJ.  2007.  Ab initio molecular dynamics of excited-state intramolecular proton transfer using multireference perturbation theory. The Journal of Physical Chemistry A. 111:11302–11310.
Levine BG, Martínez TJ.  2009.  Ab initio multiple spawning dynamics of excited butadiene: role of charge transfer. The Journal of Physical Chemistry A. 113:12815–12824.
Tao H, Levine BG, Martínez TJ.  2009.  Ab initio multiple spawning dynamics using multi-state second-order perturbation theory. The Journal of Physical Chemistry A. 113:13656–13662.
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.
Spector LS, Artamonov M, Miyabe S, Martínez TJ, Seideman T, Guehr M, Bucksbaum PH.  2014.  Axis-dependence of molecular high harmonic emission in three dimensions. Nature communications. 5
Kuhlman TS, Glover WJ, Mori T, Møller KB, Martínez TJ.  2012.  Between ethylene and polyenes-the non-adiabatic dynamics of cis-dienes. Faraday discussions. 157:193–212.
Wang L-P, Martínez TJ, Pande VS.  2014.  Building Force Fields-an Automatic, Systematic and Reproducible Approach. The Journal of Physical Chemistry Letters.
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.
Parrish RM, C Sherrill D, Hohenstein EG, Kokkila SIL, Martínez TJ.  2014.  Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction. The Journal of chemical physics. 140:181102.
Hohenstein EG, Parrish RM, C Sherrill D, Martínez TJ.  2012.  Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions. The Journal of chemical physics. 137:221101.
Hemp J, Han H, Roh JHyeob, Kaplan S, Martínez TJ, Gennis RB.  2007.  Comparative genomics and site-directed mutagenesis support the existence of only one input channel for protons in the C-family (cbb 3 oxidase) of heme-copper oxygen reductases. Biochemistry. 46:9963–9972.
Kim MHwa, Shen L, Tao H, Martínez TJ, Suits AG.  2007.  Conformationally controlled chemistry: excited-state dynamics dictate ground-state reaction. Science. 315:1561–1565.
Tao H, Shen L, Kim MHwa, Suits AG, Martínez TJ.  2011.  Conformationally selective photodissociation dynamics of propanal cation. The Journal of chemical physics. 134:054313.
Kim J, Tao H, White JL, Petrović VS, Martínez TJ, Bucksbaum PH.  2011.  Control of 1, 3-cyclohexadiene photoisomerization using light-induced conical intersections. The Journal of Physical Chemistry A. 116:2758–2763.
Parrish RM, Hohenstein EG, Martínez TJ, C Sherrill D.  2013.  Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction. The Journal of chemical physics. 138:194107.
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, Götz AW, Clark MA, Walker RC, Martínez TJ.  2012.  Electronic absorption spectra from MM and ab Initio QM/MM molecular dynamics: environmental effects on the absorption spectrum of photoactive yellow protein. Journal of chemical theory and computation. 8:5092–5106.

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