Skip to content Skip to navigation

Publications

Export 76 results:
Author Title [ Type(Desc)] Year
Filters: Author is Todd J Martínez  [Clear All Filters]
Journal Article
Spector LS, Artamonov M, Miyabe S, Martínez TJ, Seideman T, Guehr M, Bucksbaum PH.  2012.  Orientational decomposition of molecular high harmonic emission in three dimensions. arXiv preprint arXiv:1207.2517.
Joalland B, Mori T, Martínez TJ, Suits AG.  2014.  Photochemical Dynamics of Ethylene Cation C2H4+. The Journal of Physical Chemistry Letters. 5:1467–1471.
Virshup AM, Punwong C, Pogorelov TV, Lindquist BA, Ko C, Martínez TJ.  2008.  Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†. The Journal of Physical Chemistry B. 113:3280–3291.
Martínez TJ.  2010.  Physical chemistry: Seaming is believing. Nature. 467:412–413.
Ye D, Titov A, Kindratenko V, Ufimtsev I, Martínez TJ.  2011.  Porting optimized GPU kernels to a multi-core CPU.
Olsen S, Lamothe K, Martínez TJ.  2010.  Protonic gating of excited-state twisting and charge localization in GFP chromophores: a mechanistic hypothesis for reversible photoswitching. Journal of the American Chemical Society. 132:1192–1193.
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.
Spector LS, Martínez TJ, Artamonov M, Seideman T, Bucksbaum PH, Guehr M, Miyabe S.  2012.  Quantified angular contributions for high harmonic emission of molecules in three dimensions. Nature communications. 5:3190.
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.
Hohenstein EG, Kokkila SIL, Parrish RM, Martínez TJ.  2013.  Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2. The Journal of chemical physics. 138:124111.
Lenhardt JM, Ogle JW, Ong MT, Choe R, Martínez TJ, Craig SL.  2011.  Reactive cross-talk between adjacent tension-trapped transition states. Journal of the American Chemical Society. 133:3222–3225.
ulc MŠ, Hernández H, Martínez TJ, Vaníček J.  2013.  Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra. The Journal of chemical physics. 139:034112.
Ben-Nun M, Molnar F, Schulten K, Martínez TJ.  2002.  The role of intersection topography in bond selectivity of cis-trans photoisomerization. Proceedings of the National Academy of Sciences. 99:1769–1773.
Mori T, Glover WJ, Schuurman MS, Martínez TJ.  2012.  Role of Rydberg States in the photochemical dynamics of ethylene. The Journal of Physical Chemistry A. 116:2808–2818.
Evenhuis C, Martínez TJ.  2011.  A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization. The Journal of chemical physics. 135:224110.
Presselt M, Wojdyr M, Beenken WJD, Kruk M, Martínez TJ.  2014.  Steric and electronic contributions to the core reactivity of monoprotonated 5-phenylporphyrin: A DFT study. Chemical Physics Letters. 603:21–27.
Wang L-P, Head-Gordon T, Ponder JW, Ren P, Chodera J, Eastman PK, Martínez TJ, Pande VS.  2013.  Systematic improvement of a classical molecular model of water. The Journal of Physical Chemistry B. 117:9956–9972.
Wang L-P, Head-Gordon T, Ponder J, Ren P, Chodera J, Eastman P, Martínez TJ, Pande VS.  2014.  Systematic Improvement on the Classical Molecular Model of Water. Biophysical Journal. 106:403a.
Hohenstein EG, Parrish RM, Martínez TJ.  2012.  Tensor hypercontraction density fitting. I. Quartic scaling second-and third-order Møller-Plesset perturbation theory. The Journal of chemical physics. 137:044103.
Hohenstein EG, Kokkila SIL, Parrish RM, Martínez TJ.  2013.  Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O (N 4) Time. The Journal of Physical Chemistry B. 117:12972–12978.
Parrish RM, Hohenstein EG, Martínez TJ, C Sherrill D.  2012.  Tensor hypercontraction. II. Least-squares renormalization. The Journal of chemical physics. 137:224106.
Thompson AL, Martínez TJ.  2011.  Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene. Faraday discussions. 150:293–311.
Lenhardt JM, Ong MT, Choe R, Evenhuis CR, Martínez TJ, Craig SL.  2010.  Trapping a diradical transition state by mechanochemical polymer extension. Science. 329:1057–1060.
Tao H, Allison TK, Wright TW, Stooke AM, Khurmi C, van Tilborg J, Liu Y, Falcone RW, Belkacem A, Martínez TJ.  2011.  Ultrafast internal conversion in ethylene. I. The excited state lifetime. The Journal of chemical physics. 134:244306.

Pages