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Todd J Martinez
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Force-induced activation of covalent bonds in mechanoresponsive polymeric materials
DA Davis, A Hamilton, J Yang, LD Cremar, D Van Gough, SL Potisek, ...
Nature 459 (7243), 68-72, 2009
17842009
Quantum chemistry on graphical processing units. 3. Analytical energy gradients, geometry optimization, and first principles molecular dynamics
IS Ufimtsev, TJ Martinez
Journal of Chemical Theory and Computation 5 (10), 2619-2628, 2009
9942009
Isomerization through conical intersections
BG Levine, TJ Martínez
Annu. Rev. Phys. Chem. 58 (1), 613-634, 2007
9572007
Ab initio multiple spawning: Photochemistry from first principles quantum molecular dynamics
M Ben-Nun, J Quenneville, TJ Martínez
The Journal of Physical Chemistry A 104 (22), 5161-5175, 2000
9422000
Conical intersections and double excitations in time-dependent density functional theory
BG Levine, C Ko, J Quenneville, TJ MartÍnez
Molecular Physics 104 (5-7), 1039-1051, 2006
7342006
Quantum chemistry on graphical processing units. 1. Strategies for two-electron integral evaluation
IS Ufimtsev, TJ Martinez
Journal of Chemical Theory and Computation 4 (2), 222-231, 2008
6572008
Ab initio nonadiabatic quantum molecular dynamics
BFE Curchod, TJ Martínez
Chemical reviews 118 (7), 3305-3336, 2018
6552018
Building force fields: An automatic, systematic, and reproducible approach
LP Wang, TJ Martinez, VS Pande
The journal of physical chemistry letters 5 (11), 1885-1891, 2014
5562014
Ab Initio Quantum Molecular Dynamics
M Ben‐Nun, TJ Martínez
Advances in chemical physics 121, 439-512, 2002
5202002
Quantum chemistry on graphical processing units. 2. Direct self-consistent-field implementation
IS Ufimtsev, TJ Martinez
Journal of Chemical Theory and Computation 5 (4), 1004-1015, 2009
4732009
Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem
M Ben-Nun, TJ Martınez
The Journal of chemical physics 108 (17), 7244-7257, 1998
4511998
Optimizing conical intersections without derivative coupling vectors: Application to multistate multireference second-order perturbation theory (MS-CASPT2)
BG Levine, JD Coe, TJ Martínez
The Journal of Physical Chemistry B 112 (2), 405-413, 2008
4502008
Multi-electronic-state molecular dynamics: A wave function approach with applications
TJ Martinez, M Ben-Nun, RD Levine
The Journal of Physical Chemistry 100 (19), 7884-7895, 1996
4501996
Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine
HR Hudock, BG Levine, AL Thompson, H Satzger, D Townsend, N Gador, ...
The Journal of Physical Chemistry A 111 (34), 8500-8508, 2007
4182007
Generating efficient quantum chemistry codes for novel architectures
AV Titov, IS Ufimtsev, N Luehr, TJ Martinez
Journal of chemical theory and computation 9 (1), 213-221, 2013
4012013
Discovering chemistry with an ab initio nanoreactor
LP Wang, A Titov, R McGibbon, F Liu, VS Pande, TJ Martínez
Nature chemistry 6 (12), 1044-1048, 2014
3992014
Mechanism and dynamics of azobenzene photoisomerization
T Schultz, J Quenneville, B Levine, A Toniolo, TJ Martínez, S Lochbrunner, ...
Journal of the American Chemical Society 125 (27), 8098-8099, 2003
3922003
Systematic improvement of a classical molecular model of water
LP Wang, T Head-Gordon, JW Ponder, P Ren, JD Chodera, PK Eastman, ...
The Journal of Physical Chemistry B 117 (34), 9956-9972, 2013
3672013
Trapping a diradical transition state by mechanochemical polymer extension
JM Lenhardt, MT Ong, R Choe, CR Evenhuis, TJ Martinez, SL Craig
Science 329 (5995), 1057-1060, 2010
3352010
Ab initio study of cis− trans photoisomerization in stilbene and ethylene
J Quenneville, TJ Martinez
The Journal of Physical Chemistry A 107 (6), 829-837, 2003
3262003
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Artikler 1–20