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Author Title Type [ Year(Desc)]
Filters: Author is Todd J Martínez  [Clear All Filters]
2007
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.
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.
Levine BG, Martínez TJ.  2007.  Isomerization through conical intersections. Annu. Rev. Phys. Chem.. 58:613–634.
Chen J, Martínez TJ.  2007.  QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics. Chemical physics letters. 438:315–320.
2009
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.
Chen J, Martínez TJ.  2009.  The dissociation catastrophe in fluctuating-charge models and its implications for the concept of atomic electronegativity. Advances in the Theory of Atomic and Molecular Systems. :397–415.
Ong MT, Leiding J, Tao H, Virshup AM, Martínez TJ.  2009.  First principles dynamics and minimum energy pathways for mechanochemical ring opening of cyclobutene. Journal of the American Chemical Society. 131:6377–6379.
Davis DA, Hamilton A, Yang J, Cremar LD, Van Gough D, Potisek SL, Ong MT, Braun PV, Martínez TJ, White SR et al..  2009.  Force-induced activation of covalent bonds in mechanoresponsive polymeric materials. Nature. 459:68–72.
Yang S, Martínez TJ.  2009.  Nonclassical Phase Space Jumps and Optimal Spawning. Advances in the Theory of Atomic and Molecular Systems. :35–45.
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.
Yang S, Coe JD, Kaduk B, Martínez TJ.  2009.  An “optimal” spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics. The Journal of chemical physics. 130:134113.
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.

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