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Todd Martinez, Ph.D. - Publications

Affiliations: 
Stanford University, Palo Alto, CA 
Area:
theoretical chemistry
Website:
http://mtzweb.stanford.edu/mtz/

116 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Yang J, Zhu X, Wolf TJA, Li Z, Nunes JPF, Coffee R, Cryan JP, Gühr M, Hegazy K, Heinz TF, Jobe K, Li R, Shen X, Veccione T, Weathersby S, ... ... Martinez TJ, et al. Imaging CFI conical intersection and photodissociation dynamics with ultrafast electron diffraction. Science (New York, N.Y.). 361: 64-67. PMID 29976821 DOI: 10.1126/science.aat0049  0.52
2017 Li Z, Inhester L, Liekhus-Schmaltz C, Curchod BFE, Snyder JW, Medvedev N, Cryan J, Osipov T, Pabst S, Vendrell O, Bucksbaum P, Martinez TJ. Ultrafast isomerization in acetylene dication after carbon K-shell ionization. Nature Communications. 8: 453. PMID 28878226 DOI: 10.1038/s41467-017-00426-6  0.6
2017 Chen Z, Mercer JAM, Zhu X, Romaniuk JAH, Pfattner R, Cegelski L, Martinez TJ, Burns NZ, Xia Y. Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene. Science (New York, N.Y.). 357: 475-479. PMID 28774923 DOI: 10.1126/science.aan2797  0.4
2017 Sisto A, Stross C, van der Kamp MW, O'Connor M, McIntosh-Smith S, Johnson GT, Hohenstein EG, Manby FR, Glowacki DR, Martinez TJ. Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model. Physical Chemistry Chemical Physics : Pccp. PMID 28430270 DOI: 10.1039/c7cp00492c  0.56
2015 Wang LP, McGibbon RT, Pande VS, Martínez TJ. Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways. Journal of Chemical Theory and Computation. PMID 26683346 DOI: 10.1021/acs.jctc.5b00830  1
2015 Liu L, Liu J, Martínez TJ. Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base. The Journal of Physical Chemistry. B. PMID 26679298 DOI: 10.1021/acs.jpcb.5b09838  1
2015 Song C, Wang LP, Martínez TJ. Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients. Journal of Chemical Theory and Computation. PMID 26586267 DOI: 10.1021/acs.jctc.5b00790  1
2015 Liu F, Luehr N, Kulik HJ, Martínez TJ. Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models. Journal of Chemical Theory and Computation. 11: 3131-3144. PMID 26575750 DOI: 10.1021/acs.jctc.5b00370  1
2015 Kokkila Schumacher SI, Hohenstein EG, Parrish RM, Wang LP, Martínez TJ. Tensor Hypercontraction Second-Order Møller-Plesset Perturbation Theory: Grid Optimization and Reaction Energies. Journal of Chemical Theory and Computation. 11: 3042-3052. PMID 26575741 DOI: 10.1021/acs.jctc.5b00272  1
2015 Luehr N, Jin AG, Martínez TJ. Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs). Journal of Chemical Theory and Computation. 11: 4536-44. PMID 26574246 DOI: 10.1021/acs.jctc.5b00419  1
2015 Snyder JW, Hohenstein EG, Luehr N, Martínez TJ. An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units. The Journal of Chemical Physics. 143: 154107. PMID 26493897 DOI: 10.1063/1.4932613  1
2015 Michaelides A, Martinez TJ, Alavi A, Kresse G, Manby FR. Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. The Journal of Chemical Physics. 143: 102601. PMID 26373993 DOI: 10.1063/1.4930182  0.76
2015 Liekhus-Schmaltz CE, Tenney I, Osipov T, Sanchez-Gonzalez A, Berrah N, Boll R, Bomme C, Bostedt C, Bozek JD, Carron S, Coffee R, Devin J, Erk B, Ferguson KR, Field RW, ... ... Martinez TJ, et al. Ultrafast isomerization initiated by X-ray core ionization. Nature Communications. 6: 8199. PMID 26354002 DOI: 10.1038/ncomms9199  0.76
2015 Wang J, Ong MT, Kouznetsova TB, Lenhardt JM, Martínez TJ, Craig SL. Catch and Release: Orbital Symmetry Guided Reaction Dynamics from a Freed "Tension Trapped Transition State". The Journal of Organic Chemistry. PMID 26322681 DOI: 10.1021/acs.joc.5b01493  1
2015 Song C, Wang LP, Sachse T, Preiß J, Presselt M, Martínez TJ. Efficient implementation of effective core potential integrals and gradients on graphical processing units. The Journal of Chemical Physics. 143: 014114. PMID 26156472 DOI: 10.1063/1.4922844  0.56
2015 Hohenstein EG, Bouduban ME, Song C, Luehr N, Ufimtsev IS, Martínez TJ. Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units. The Journal of Chemical Physics. 143: 014111. PMID 26156469 DOI: 10.1063/1.4923259  1
2015 Zhang J, Kulik HJ, Martinez TJ, Klinman JP. Mediation of donor-acceptor distance in an enzymatic methyl transfer reaction. Proceedings of the National Academy of Sciences of the United States of America. 112: 7954-9. PMID 26080432 DOI: 10.1073/pnas.1506792112  0.76
2015 Hohenstein EG, Luehr N, Ufimtsev IS, Martínez TJ. An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units. The Journal of Chemical Physics. 142: 224103. PMID 26071697 DOI: 10.1063/1.4921956  1
2015 Beenken W, Maes W, Kruk M, Martínez T, Presselt M. Origin of the Individual Basicity of Corrole NH-Tautomers: A Quantum Chemical Study on Molecular Structure and Dynamics, Kinetics, and Thermodynamics. The Journal of Physical Chemistry. A. 119: 6875-83. PMID 26052732 DOI: 10.1021/acs.jpca.5b02869  1
2015 Presselt M, Dehaen W, Maes W, Klamt A, Martínez T, Beenken WJ, Kruk M. Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility. Physical Chemistry Chemical Physics : Pccp. 17: 14096-106. PMID 25959745 DOI: 10.1039/c5cp01808k  1
2015 Preiß J, Jäger M, Rau S, Dietzek B, Popp J, Martínez T, Presselt M. How Does Peripheral Functionalization of Ruthenium(II)-Terpyridine Complexes Affect Spatial Charge Redistribution after Photoexcitation at the Franck-Condon Point? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 1395-404. PMID 25898828 DOI: 10.1002/cphc.201500223  0.68
2015 Sigala PA, Ruben EA, Liu CW, Piccoli PM, Hohenstein EG, Martínez TJ, Schultz AJ, Herschlag D. Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability. Journal of the American Chemical Society. 137: 5730-40. PMID 25871450 DOI: 10.1021/ja512980h  0.6
2015 Wang J, Kouznetsova TB, Niu Z, Ong MT, Klukovich HM, Rheingold AL, Martinez TJ, Craig SL. Inducing and quantifying forbidden reactivity with single-molecule polymer mechanochemistry. Nature Chemistry. 7: 323-7. PMID 25803470 DOI: 10.1038/nchem.2185  1
2015 Makhov DV, Saita K, Martinez TJ, Shalashilin DV. Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging. Physical Chemistry Chemical Physics : Pccp. 17: 3316-25. PMID 25523235 DOI: 10.1039/c4cp04571h  1
2015 Punwong C, Owens J, Martínez TJ. Direct QM/MM excited-state dynamics of retinal protonated Schiff base in isolation and methanol solution. The Journal of Physical Chemistry. B. 119: 704-14. PMID 25178510 DOI: 10.1021/jp5038798  0.68
2015 Kim J, Tao H, Martinez TJ, Bucksbaum P. Ab initio multiple spawning on laser-dressed states: A study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections Journal of Physics B: Atomic, Molecular and Optical Physics. 48. DOI: 10.1088/0953-4075/48/16/164003  0.68
2014 Wang LP, Martinez TJ, Pande VS. Building Force Fields: An Automatic, Systematic, and Reproducible Approach. The Journal of Physical Chemistry Letters. 5: 1885-91. PMID 26273869 DOI: 10.1021/jz500737m  0.56
2014 Joalland B, Mori T, Martínez TJ, Suits AG. Photochemical Dynamics of Ethylene Cation C2H4(.). The Journal of Physical Chemistry Letters. 5: 1467-71. PMID 26269995 DOI: 10.1021/jz500352x  1
2014 Wang LP, Titov A, McGibbon R, Liu F, Pande VS, Martínez TJ. Discovering chemistry with an ab initio nanoreactor. Nature Chemistry. 6: 1044-8. PMID 25411881 DOI: 10.1038/nchem.2099  1
2014 Gaenko A, DeFusco A, Varganov SA, Martínez TJ, Gordon MS. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-azomethane. The Journal of Physical Chemistry. A. 118: 10902-8. PMID 25329724 DOI: 10.1021/jp508242j  1
2014 Wang J, Kouznetsova TB, Kean ZS, Fan L, Mar BD, Martínez TJ, Craig SL. A remote stereochemical lever arm effect in polymer mechanochemistry. Journal of the American Chemical Society. 136: 15162-5. PMID 25322470 DOI: 10.1021/ja509585g  1
2014 Sisto A, Glowacki DR, Martinez TJ. Ab initio nonadiabatic dynamics of multichromophore complexes: a scalable graphical-processing-unit-accelerated exciton framework. Accounts of Chemical Research. 47: 2857-66. PMID 25186064 DOI: 10.1021/ar500229p  1
2014 Makhov DV, Glover WJ, Martinez TJ, Shalashilin DV. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics. The Journal of Chemical Physics. 141: 054110. PMID 25106573 DOI: 10.1063/1.4891530  1
2014 McFarland BK, Farrell JP, Miyabe S, Tarantelli F, Aguilar A, Berrah N, Bostedt C, Bozek JD, Bucksbaum PH, Castagna JC, Coffee RN, Cryan JP, Fang L, Feifel R, Gaffney KJ, ... ... Martinez TJ, et al. Ultrafast X-ray Auger probing of photoexcited molecular dynamics. Nature Communications. 5: 4235. PMID 24953740 DOI: 10.1038/ncomms5235  1
2014 Diesendruck CE, Peterson GI, Kulik HJ, Kaitz JA, Mar BD, May PA, White SR, Martínez TJ, Boydston AJ, Moore JS. Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer. Nature Chemistry. 6: 623-8. PMID 24950333 DOI: 10.1038/nchem.1938  1
2014 Parrish RM, Sherrill CD, Hohenstein EG, Kokkila SI, Martínez TJ. Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction. The Journal of Chemical Physics. 140: 181102. PMID 24832246 DOI: 10.1063/1.4876016  1
2014 Bricceno KV, Martinez T, Leikina E, Duguez S, Partridge TA, Chernomordik LV, Fischbeck KH, Sumner CJ, Burnett BG. Survival motor neuron protein deficiency impairs myotube formation by altering myogenic gene expression and focal adhesion dynamics. Human Molecular Genetics. 23: 4745-57. PMID 24760765 DOI: 10.1093/hmg/ddu189  0.44
2014 Luehr N, Markland TE, Martínez TJ. Multiple time step integrators in ab initio molecular dynamics. The Journal of Chemical Physics. 140: 084116. PMID 24588157 DOI: 10.1063/1.4866176  0.84
2014 Spector LS, Artamonov M, Miyabe S, Martinez T, Seideman T, Guehr M, Bucksbaum PH. Axis-dependence of molecular high harmonic emission in three dimensions. Nature Communications. 5: 3190. PMID 24504181 DOI: 10.1038/ncomms4190  0.68
2014 McFarland BK, Berrah N, Bostedt C, Bozek J, Bucksbaum PH, Castagna JC, Coffee RN, Cryan JP, Fang L, Farrell JP, Feifel R, Gaffney KJ, Glownia JM, Martinez TJ, Miyabe S, et al. Experimental strategies for optical pump - Soft x-ray probe experiments at the LCLS Journal of Physics: Conference Series. 488. DOI: 10.1088/1742-6596/488/1/012015  1
2014 Wang LP, Martinez TJ, Pande VS. Building force fields: An automatic, systematic, and reproducible approach Journal of Physical Chemistry Letters. 5: 1885-1891. DOI: 10.1021/jz500737m  1
2014 Silberstein MN, Cremar LD, Beiermann BA, Kramer SB, Martinez TJ, White SR, Sottos NR. Modeling mechanophore activation within a viscous rubbery network Journal of the Mechanics and Physics of Solids. 63: 141-153. DOI: 10.1016/j.jmps.2013.09.014  1
2014 Liekhus-Schmalt CE, Tenney I, Osipov T, Bucksbaum PH, Petrovic VS, Belkacem A, Berrah N, Boll R, Bomme C, Bostedt C, Bozek JD, Carron S, Coffee RN, Devin J, Erk B, ... ... Martinez T, et al. Mapping the fragmentation of acetylene with femtosecond resolution pump probe at LCLS using 2, 3, and 4 particle coincidences Optics Infobase Conference Papers 1
2014 Liekhus-Schmalt CE, Tenney I, Osipov T, Bucksbaum PH, Petrovic VS, Belkacem A, Berrah N, Boll R, Bomme C, Bostedt C, Bozek JD, Carron S, Coffee RN, Devin J, Erk B, ... ... Martinez T, et al. Mapping the fragmentation of acetylene with femtosecond resolution pump probe at LCLS using 2, 3, and 4 particle coincidences Optics Infobase Conference Papers 1
2014 Liekhus-Schmalt CE, Tenney I, Osipov T, Bucksbaum PH, Petrovic VS, Belkacem A, Berrah N, Boll R, Bomme C, Bostedt C, Bozek JD, Carron S, Coffee RN, Devin J, Erk B, ... ... Martinez T, et al. Mapping the fragmentation of acetylene with femtosecond resolution pump probe at LCLS using 2, 3, and 4 particle coincidences Optics Infobase Conference Papers 1
2013 Titov AV, Ufimtsev IS, Luehr N, Martinez TJ. Generating Efficient Quantum Chemistry Codes for Novel Architectures. Journal of Chemical Theory and Computation. 9: 213-21. PMID 26589024 DOI: 10.1021/ct300321a  1
2013 Petrovic VS, Schorb S, Kim J, White J, Cryan JP, Glownia JM, Zipp L, Broege D, Miyabe S, Tao H, Martinez T, Bucksbaum PH. Enhancement of strong-field multiple ionization in the vicinity of the conical intersection in 1,3-cyclohexadiene ring opening. The Journal of Chemical Physics. 139: 184309. PMID 24320276 DOI: 10.1063/1.4829766  1
2013 Parrish RM, Hohenstein EG, Schunck NF, Sherrill CD, Martínez TJ. Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems. Physical Review Letters. 111: 132505. PMID 24116775 DOI: 10.1103/PhysRevLett.111.132505  1
2013 Paez-Colasante X, Seaberg B, Martinez TL, Kong L, Sumner CJ, Rimer M. Improvement of neuromuscular synaptic phenotypes without enhanced survival and motor function in severe spinal muscular atrophy mice selectively rescued in motor neurons. Plos One. 8: e75866. PMID 24086650 DOI: 10.1371/journal.pone.0075866  0.44
2013 Hohenstein EG, Kokkila SI, Parrish RM, Martínez TJ. Tensor hypercontraction equation-of-motion second-order approximate coupled cluster: electronic excitation energies in O(N4) time. The Journal of Physical Chemistry. B. 117: 12972-8. PMID 23964979 DOI: 10.1021/jp4021905  1
2013 Isborn CM, Mar BD, Curchod BF, Tavernelli I, Martínez TJ. The charge transfer problem in density functional theory calculations of aqueously solvated molecules. The Journal of Physical Chemistry. B. 117: 12189-201. PMID 23964865 DOI: 10.1021/jp4058274  1
2013 Wang LP, Head-Gordon T, Ponder JW, Ren P, Chodera JD, Eastman PK, Martinez TJ, Pande VS. Systematic improvement of a classical molecular model of water. The Journal of Physical Chemistry. B. 117: 9956-72. PMID 23750713 DOI: 10.1021/jp403802c  1
2013 Parrish RM, Hohenstein EG, Martínez TJ, Sherrill CD. Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction. The Journal of Chemical Physics. 138: 194107. PMID 23697409 DOI: 10.1063/1.4802773  1
2013 Hohenstein EG, Kokkila SI, Parrish RM, Martínez TJ. Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2. The Journal of Chemical Physics. 138: 124111. PMID 23556713 DOI: 10.1063/1.4795514  1
2013 Silberstein MN, Min K, Cremar LD, Degen CM, Martinez TJ, Aluru NR, White SR, Sottos NR. Modeling mechanophore activation within a crosslinked glassy matrix Journal of Applied Physics. 114. DOI: 10.1063/1.4812581  1
2013 McFarland BK, Farrell JP, Berrah N, Bostedt C, Bozek J, Bucksbaum PH, Coffee R, Cryan J, Fang L, Feifel R, Gaffney K, Glownia J, Martinez T, Mucke M, Murphy B, et al. Probing nucleobase photoprotection with soft x-rays Epj Web of Conferences. 41. DOI: 10.1051/epjconf/20134107004  1
2013 Mcfarland BK, Farrell JP, Miyabe S, Tarantelli F, Aguilar A, Berrah N, Bostedt C, Bozek J, Bucksbaum PH, Castagna JC, Coffee R, Cryan J, Fang L, Feifel R, Gaffney K, ... ... Martinez T, et al. Delayed ultrafast X-ray induced auger probing Optics Infobase Conference Papers 1
2012 Isborn CM, Götz AW, Clark MA, Walker RC, Martínez TJ. 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. PMID 23476156 DOI: 10.1021/ct3006826  1
2012 Virshup AM, Chen J, Martínez TJ. Nonlinear dimensionality reduction for nonadiabatic dynamics: the influence of conical intersection topography on population transfer rates. The Journal of Chemical Physics. 137: 22A519. PMID 23249056 DOI: 10.1063/1.4742066  1
2012 Parrish RM, Hohenstein EG, Martínez TJ, Sherrill CD. Tensor hypercontraction. II. Least-squares renormalization. The Journal of Chemical Physics. 137: 224106. PMID 23248986 DOI: 10.1063/1.4768233  1
2012 Hohenstein EG, Parrish RM, Sherrill CD, Martínez TJ. Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions. The Journal of Chemical Physics. 137: 221101. PMID 23248980 DOI: 10.1063/1.4768241  1
2012 Petrović VS, Siano M, White JL, Berrah N, Bostedt C, Bozek JD, Broege D, Chalfin M, Coffee RN, Cryan J, Fang L, Farrell JP, Frasinski LJ, Glownia JM, Gühr M, ... ... Martinez T, et al. Transient X-ray fragmentation: probing a prototypical photoinduced ring opening. Physical Review Letters. 108: 253006. PMID 23004597 DOI: 10.1103/PhysRevLett.108.253006  1
2012 Kulik HJ, Luehr N, Ufimtsev IS, Martinez TJ. Ab initio quantum chemistry for protein structures. The Journal of Physical Chemistry. B. 116: 12501-9. PMID 22974088 DOI: 10.1021/jp307741u  1
2012 Hohenstein EG, Parrish RM, Martínez TJ. Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 137: 044103. PMID 22852593 DOI: 10.1063/1.4732310  0.56
2012 Martinez TL, Kong L, Wang X, Osborne MA, Crowder ME, Van Meerbeke JP, Xu X, Davis C, Wooley J, Goldhamer DJ, Lutz CM, Rich MM, Sumner CJ. Survival motor neuron protein in motor neurons determines synaptic integrity in spinal muscular atrophy. The Journal of Neuroscience : the Official Journal of the Society For Neuroscience. 32: 8703-15. PMID 22723710 DOI: 10.1523/JNEUROSCI.0204-12.2012  0.44
2012 Allison TK, Tao H, Glover WJ, Wright TW, Stooke AM, Khurmi C, van Tilborg J, Liu Y, Falcone RW, Martínez TJ, Belkacem A. Ultrafast internal conversion in ethylene. II. Mechanisms and pathways for quenching and hydrogen elimination. The Journal of Chemical Physics. 136: 124317. PMID 22462867 DOI: 10.1063/1.3697760  0.64
2012 Mori T, Glover WJ, Schuurman MS, Martinez TJ. Role of Rydberg states in the photochemical dynamics of ethylene. The Journal of Physical Chemistry. A. 116: 2808-18. PMID 22148837 DOI: 10.1021/jp2097185  1
2012 Kim J, Tao H, White JL, Petrović VS, Martinez TJ, Bucksbaum PH. Control of 1,3-cyclohexadiene photoisomerization using light-induced conical intersections. The Journal of Physical Chemistry. A. 116: 2758-63. PMID 22082319 DOI: 10.1021/jp208384b  1
2012 Farrell JP, McFarland BK, Berrah N, Bostedt C, Bozek J, Bucksbaum PH, Coffee R, Cryan J, Fang L, Feifel R, Gaffney K, Glownia J, Martinez T, Mucke M, Murphy B, et al. Ultrafast X-ray probe of nucleobase photoprotection 2012 Conference On Lasers and Electro-Optics, Cleo 2012 1
2012 Farrell JP, McFarland BK, Berrah N, Bostedt C, Bozek J, Bucksbaum PH, Coffee R, Cryan J, Fang L, Feifel R, Gaffney K, Glownia J, Martinez T, Mucke M, Murphy B, et al. Ultrafast nucleobase photoprotection probed by soft x-rays Laser Science, Ls 2012 1
2012 Farrell JP, McFarland BK, Berrah N, Bostedt C, Bozek J, Bucksbaum PH, Coffee R, Cryan J, Fang L, Feifel R, Gaffney K, Glownia J, Martinez T, Mucke M, Murphy B, et al. Ultrafast X-ray probe of nucleobase photoprotection 2012 Conference On Lasers and Electro-Optics, Cleo 2012 1
2011 Tao H, Allison TK, Wright TW, Stooke AM, Khurmi C, van Tilborg J, Liu Y, Falcone RW, Belkacem A, Martinez TJ. Ultrafast internal conversion in ethylene. I. The excited state lifetime. The Journal of Chemical Physics. 134: 244306. PMID 21721629 DOI: 10.1063/1.3604007  1
2011 Isborn CM, Luehr N, Ufimtsev IS, Martínez TJ. 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. PMID 21687784 DOI: 10.1021/ct200030k  1
2011 Lenhardt JM, Ogle JW, Ong MT, Choe R, Martinez TJ, Craig SL. Reactive cross-talk between adjacent tension-trapped transition states. Journal of the American Chemical Society. 133: 3222-5. PMID 21341786 DOI: 10.1021/ja107645c  1
2011 Tao H, Shen L, Kim MH, Suits AG, Martinez TJ. Conformationally selective photodissociation dynamics of propanal cation. The Journal of Chemical Physics. 134: 054313. PMID 21303126 DOI: 10.1063/1.3540659  1
2011 Ye D, Titov A, Kindratenko V, Ufimtsev I, Martinez T. Porting optimized GPU kernels to a multi-core CPU: Computational quantum chemistry application example Proceedings - 2011 Symposium On Application Accelerators in High-Performance Computing, Saahpc 2011. 72-75. DOI: 10.1109/SAAHPC.2011.8  1
2011 Ufimtsev IS, Luehr N, Martinez TJ. Charge transfer and polarization in solvated proteins from Ab initio molecular dynamics Journal of Physical Chemistry Letters. 2: 1789-1793. DOI: 10.1021/jz200697c  1
2011 Luehr N, Ufimtsev I, Martinez T. Dynamical quadrature grids: Applications in density functional calculations Gpu Computing Gems Emerald Edition. 35-42. DOI: 10.1016/B978-0-12-384988-5.00003-6  1
2010 Martinez TJ. Physical chemistry: Seaming is believing. Nature. 467: 412-3. PMID 20864993 DOI: 10.1038/467412a  1
2010 Lenhardt JM, Ong MT, Choe R, Evenhuis CR, Martinez TJ, Craig SL. Trapping a diradical transition state by mechanochemical polymer extension. Science (New York, N.Y.). 329: 1057-60. PMID 20798315 DOI: 10.1126/science.1193412  1
2010 Kryger MJ, Ong MT, Odom SA, Sottos NR, White SR, Martinez TJ, Moore JS. Masked cyanoacrylates unveiled by mechanical force. Journal of the American Chemical Society. 132: 4558-9. PMID 20232911 DOI: 10.1021/ja1008932  1
2010 Varganov SA, Martínez TJ. Variational geminal-augmented multireference self-consistent field theory: two-electron systems. The Journal of Chemical Physics. 132: 054103. PMID 20136301 DOI: 10.1063/1.3303203  1
2010 Shi G, Kindratenko V, Ufimtsev I, Martinez T. Direct self-consistent field computations on GPU clusters Proceedings of the 2010 Ieee International Symposium On Parallel and Distributed Processing, Ipdps 2010. DOI: 10.1109/IPDPS.2010.5470478  1
2010 Alizadegan R, Hsia KJ, Martinez TJ. A divide and conquer real space finite-element Hartree-Fock method Journal of Chemical Physics. 132. DOI: 10.1063/1.3290949  1
2009 Ufimtsev IS, Martinez TJ. Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics. Journal of Chemical Theory and Computation. 5: 2619-28. PMID 26631777 DOI: 10.1021/ct9003004  1
2009 Ufimtsev IS, Martinez TJ. Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) Implementation. Journal of Chemical Theory and Computation. 5: 3138. PMID 26609993 DOI: 10.1021/ct900433g  1
2009 Ufimtsev IS, Martinez TJ. Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation. Journal of Chemical Theory and Computation. 5: 1004-15. PMID 26609609 DOI: 10.1021/ct800526s  1
2009 Tao H, Levine BG, Martínez TJ. Ab initio multiple spawning dynamics using multi-state second-order perturbation theory. The Journal of Physical Chemistry. A. 113: 13656-62. PMID 19888736 DOI: 10.1021/jp9063565  1
2009 Ufimtsev IS, Kalinichev AG, Martinez TJ, Kirkpatrick RJ. A multistate empirical valence bond model for solvation and transport simulations of OH- in aqueous solutions. Physical Chemistry Chemical Physics : Pccp. 11: 9420-30. PMID 19830325 DOI: 10.1039/b907859b  1
2009 Levine BG, Martínez TJ. Ab initio multiple spawning dynamics of excited butadiene: role of charge transfer. The Journal of Physical Chemistry. A. 113: 12815-24. PMID 19813720 DOI: 10.1021/jp907111u  1
2009 Roberts ST, Petersen PB, Ramasesha K, Tokmakoff A, Ufimtsev IS, Martinez TJ. Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions. Proceedings of the National Academy of Sciences of the United States of America. 106: 15154-9. PMID 19666493 DOI: 10.1073/pnas.0901571106  1
2009 Chen J, Martínez TJ. Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models. The Journal of Chemical Physics. 131: 044114. PMID 19655844 DOI: 10.1063/1.3183167  1
2009 Davis DA, Hamilton A, Yang J, Cremar LD, Van Gough D, Potisek SL, Ong MT, Braun PV, Martínez TJ, White SR, Moore JS, Sottos NR. Force-induced activation of covalent bonds in mechanoresponsive polymeric materials. Nature. 459: 68-72. PMID 19424152 DOI: 10.1038/nature07970  1
2009 Ong MT, Leiding J, Tao H, Virshup AM, Martínez TJ. First principles dynamics and minimum energy pathways for mechanochemical ring opening of cyclobutene. Journal of the American Chemical Society. 131: 6377-9. PMID 19378993 DOI: 10.1021/ja8095834  1
2009 Yang S, Coe JD, Kaduk B, Martínez TJ. An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics. The Journal of Chemical Physics. 130: 134113. PMID 19355723 DOI: 10.1063/1.3103930  0.96
2009 Virshup AM, Punwong C, Pogorelov TV, Lindquist BA, Ko C, Martínez TJ. Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. The Journal of Physical Chemistry. B. 113: 3280-91. PMID 19090684 DOI: 10.1021/jp8073464  1
2008 Chen J, Hundertmark D, Martínez TJ. A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space. The Journal of Chemical Physics. 129: 214113. PMID 19063550 DOI: 10.1063/1.3021400  1
2008 Coe JD, Ong MT, Levine BG, Martínez TJ. On the extent and connectivity of conical intersection seams and the effects of three-state intersections. The Journal of Physical Chemistry. A. 112: 12559-67. PMID 19012385 DOI: 10.1021/jp806072k  1
2008 Hudock HR, Martínez TJ. Excited-state dynamics of cytosine reveal multiple intrinsic subpicosecond pathways. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2486-90. PMID 19006165 DOI: 10.1002/cphc.200800649  1
2008 Ko C, Malick DK, Braden DA, Friesner RA, Martínez TJ. Pseudospectral time-dependent density functional theory. The Journal of Chemical Physics. 128: 104103. PMID 18345873 DOI: 10.1063/1.2834222  1
2008 Levine BG, Coe JD, Martínez TJ. Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2). The Journal of Physical Chemistry. B. 112: 405-13. PMID 18081339 DOI: 10.1021/jp0761618  1
2008 Thoss M, Stock G, Martinez TJ. Ultrafast photoinduced processes in polyatomic molecules: Electronic structure, dynamics and spectroscopy (in honour of Wolfgang Domcke) Chemical Physics. 347: 1-2. DOI: 10.1016/j.chemphys.2008.03.029  1
2007 Lee AM, Coe JD, Ullrich S, Ho ML, Lee SJ, Cheng BM, Zgierski MZ, Chen IC, Martinez TJ, Stolow A. Substituent effects on dynamics at conical intersections: alpha,beta-enones. The Journal of Physical Chemistry. A. 111: 11948-60. PMID 17985850 DOI: 10.1021/jp074622j  0.96
2007 Hudock HR, Levine BG, Thompson AL, Satzger H, Townsend D, Gador N, Ullrich S, Stolow A, Martínez TJ. Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine. The Journal of Physical Chemistry. A. 111: 8500-8. PMID 17685594 DOI: 10.1021/jp0723665  1
2007 Hemp J, Han H, Roh JH, Kaplan S, Martinez TJ, Gennis RB. Comparative genomics and site-directed mutagenesis support the existence of only one input channel for protons in the C-family (cbb3 oxidase) of heme-copper oxygen reductases. Biochemistry. 46: 9963-72. PMID 17676874 DOI: 10.1021/bi700659y  1
2007 Coe JD, Levine BG, Martínez TJ. Ab initio molecular dynamics of excited-state intramolecular proton transfer using multireference perturbation theory. The Journal of Physical Chemistry. A. 111: 11302-10. PMID 17602455 DOI: 10.1021/jp072027b  1
2007 Kim MH, Shen L, Tao H, Martinez TJ, Suits AG. Conformationally controlled chemistry: excited-state dynamics dictate ground-state reaction. Science (New York, N.Y.). 315: 1561-5. PMID 17363670 DOI: 10.1126/science.1136453  1
2007 Levine BG, Martínez TJ. Isomerization through conical intersections. Annual Review of Physical Chemistry. 58: 613-34. PMID 17291184 DOI: 10.1146/annurev.physchem.57.032905.104612  1
2006 Hemp J, Robinson DE, Ganesan KB, Martinez TJ, Kelleher NL, Gennis RB. Evolutionary migration of a post-translationally modified active-site residue in the proton-pumping heme-copper oxygen reductases. Biochemistry. 45: 15405-10. PMID 17176062 DOI: 10.1021/bi062026u  1
2006 Coe JD, Martínez TJ. Ab initio molecular dynamics of excited-state intramolecular proton transfer around a three-state conical intersection in malonaldehyde. The Journal of Physical Chemistry. A. 110: 618-30. PMID 16405334 DOI: 10.1021/jp0535339  1
2005 Thompson AL, Ahn TS, Thomas KR, Thayumanavan S, Martínez TJ, Bardeen CJ. Using meta conjugation to enhance charge separation versus charge recombination in phenylacetylene donor-bridge-acceptor complexes. Journal of the American Chemical Society. 127: 16348-9. PMID 16305193 DOI: 10.1021/ja054543q  1
2005 Hemp J, Christian C, Barquera B, Gennis RB, Martínez TJ. Helix switching of a key active-site residue in the cytochrome cbb3 oxidases. Biochemistry. 44: 10766-75. PMID 16086579 DOI: 10.1021/bi050464f  1
2005 Coe JD, Martínez TJ. Competitive decay at two- and three-state conical intersections in excited-state intramolecular proton transfer. Journal of the American Chemical Society. 127: 4560-1. PMID 15796506 DOI: 10.1021/ja043093j  0.96
2003 Ko C, Levine B, Toniolo A, Manohar L, Olsen S, Werner HJ, Martínez TJ. Ab initio excited-state dynamics of the photoactive yellow protein chromophore. Journal of the American Chemical Society. 125: 12710-1. PMID 14558810 DOI: 10.1021/ja0365025  1
2003 Schultz T, Quenneville J, Levine B, Toniolo A, Martínez TJ, Lochbrunner S, Schmitt M, Shaffer JP, Zgierski MZ, Stolow A. Mechanism and dynamics of azobenzene photoisomerization. Journal of the American Chemical Society. 125: 8098-9. PMID 12837068 DOI: 10.1021/ja021363x  1
2002 Ben-Nun M, Molnar F, Schulten K, Martinez TJ. The role of intersection topography in bond selectivity of cis-trans photoisomerization. Proceedings of the National Academy of Sciences of the United States of America. 99: 1769-73. PMID 11854479 DOI: 10.1073/pnas.032658099  1
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