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Author Title Type [ Year(Desc)]
Filters: Author is Todd J Martínez  [Clear All Filters]
2010
Kindratenko V, Wilhelmson R, Brunner R, Martínez TJ, Hwu W-mei.  2010.  High-performance computing with accelerators. Computing in Science & Engineering. 12:12–16.
Kryger MJ, Ong MT, Odom SA, Sottos NR, White SR, Martínez TJ, Moore JS.  2010.  Masked cyanoacrylates unveiled by mechanical force. Journal of the American Chemical Society. 132:4558–4559.
Thompson AL, Punwong C, Martínez TJ.  2010.  Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets. Chemical Physics. 370:70–77.
Martínez TJ.  2010.  Physical chemistry: Seaming is believing. Nature. 467:412–413.
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.
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.
Varganov SA, Martínez TJ.  2010.  Variational geminal-augmented multireference self-consistent field theory: Two-electron systems. The Journal of chemical physics. 132:054103.
2011
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.
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.
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.
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
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.
Martínez TJ.  2011.  Graphical Processing Units for Quantum Chemistry. Bulletin of the American Physical Society. 56
Ye D, Titov A, Kindratenko V, Ufimtsev I, Martínez TJ.  2011.  Porting optimized GPU kernels to a multi-core CPU.
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.
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.
Thompson AL, Martínez TJ.  2011.  Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene. Faraday discussions. 150:293–311.
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.
2012
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.
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.
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.
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.
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.
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.

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