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Publications

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Author Title [ Type(Desc)] Year
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Conference Paper
Titov AV, Ufimtsev I, Martinez T, Jr THDunning.  2010.  Calculating molecular integrals of d and higher angular momentum functions on GPUs. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 240
Suits A, Kim M-H, Shen L, Zhang B, Tao H, Martinez T.  2007.  Conformationally controlled chemistry: Excited state dynamics dictate ground state dissociation. APS Meeting Abstracts. 1:26006.
Tao H, Martinez T.  2007.  Conformer-selected photodissociation: Ab Initio Multiple Spawning Dynamics of Excited Propanal Cation. APS Meeting Abstracts. 1:26007.
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
Hudock H, Levine B, Martinez T.  2007.  Excited State Dynamics of DNA and RNA bases. APS Meeting Abstracts. 1:26007.
Wang L-P, Pande V, Martinez T.  2012.  Markov-state model analysis of systems containing identical and exchangable components using an optimally permuted RMSD metric. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243
Liu J, Martinez T.  2012.  Photodynamics and spectroscopy in chemical and biological systems: The full multiple spawning method with thermal statistics. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244
Virshup A, Martinez T.  2007.  Photoisomerization selectivity in conjugated pi-bond systems through local microenvironment. APS Meeting Abstracts. 1:26006.
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
Chen J, Martinez T.  2007.  Representing molecules as atomic-scale electrical circuits with fluctuating-charge models. APS Meeting Abstracts. 1:19005.
Martinez T.  2007.  Towards Modeling Coherent Control in Ab Initio Multiple Spawning Methods. APS Meeting Abstracts. 1:26010.
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, Martinez T, Seideman T, Guehr M, Bucksbaum PH.  2014.  Axis-dependence of molecular high harmonic emission in three dimensions. Nature communications. 5:3190.
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.

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