| Year |
Citation |
Score |
| 2024 |
Hait D, Martínez TJ. Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State Functions. Journal of Chemical Theory and Computation. 20: 873-881. PMID 38175153 DOI: 10.1021/acs.jctc.3c01035 |
0.307 |
|
| 2023 |
Rana B, Hohenstein EG, Martínez TJ. Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning. The Journal of Physical Chemistry. A. PMID 38110364 DOI: 10.1021/acs.jpca.3c06607 |
0.304 |
|
| 2023 |
Shamsudin Y, Walker AR, Jones CM, Martínez TJ, Boxer SG. Simulation-guided engineering of split GFPs with efficient β-strand photodissociation. Nature Communications. 14: 7401. PMID 37973981 DOI: 10.1038/s41467-023-42954-4 |
0.745 |
|
| 2023 |
Liu L, Fang WH, Martinez TJ. A Nitrogen Out-of-Plane (NOOP) Mechanism for Imine-Based Light-Driven Molecular Motors. Journal of the American Chemical Society. PMID 36920260 DOI: 10.1021/jacs.3c00275 |
0.404 |
|
| 2023 |
Cruzeiro VWD, Wang Y, Pieri E, Hohenstein EG, Martínez TJ. TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client-server model. The Journal of Chemical Physics. 158: 044801. PMID 36725506 DOI: 10.1063/5.0130886 |
0.802 |
|
| 2022 |
Wang Y, Seritan S, Lahana D, Ford JE, Valentini A, Hohenstein EG, Martínez TJ. InteraChem: Exploring Excited States in Virtual Reality with Interactive Molecular Dynamics. Journal of Chemical Theory and Computation. 18: 3308-3317. PMID 35649124 DOI: 10.1021/acs.jctc.2c00005 |
0.388 |
|
| 2022 |
Cornetta LM, Martinez TJ, Varella MTDN. Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces. Physical Chemistry Chemical Physics : Pccp. 24: 6845-6855. PMID 35253036 DOI: 10.1039/d1cp05663h |
0.356 |
|
| 2022 |
Hohenstein EG, Fales BS, Parrish RM, Martínez TJ. Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes. The Journal of Chemical Physics. 156: 054102. PMID 35135289 DOI: 10.1063/5.0077770 |
0.797 |
|
| 2021 |
List NH, Jones CM, Martínez TJ. Internal conversion of the anionic GFP chromophore: in and out of the I-twisted S/S conical intersection seam. Chemical Science. 13: 373-385. PMID 35126970 DOI: 10.1039/d1sc05849e |
0.332 |
|
| 2021 |
Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, et al. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of Chemical Physics. 155: 204801. PMID 34852489 DOI: 10.1063/5.0059356 |
0.789 |
|
| 2021 |
Walker AR, Wu B, Meisner J, Fayer MD, Martínez TJ. Proton Transfer from a Photoacid to a Water Wire: First Principles Simulations and Fast Fluorescence Spectroscopy. The Journal of Physical Chemistry. B. PMID 34743512 DOI: 10.1021/acs.jpcb.1c07254 |
0.753 |
|
| 2021 |
Hohenstein EG, Yu JK, Bannwarth C, List NH, Paul AC, Folkestad SD, Koch H, Martínez TJ. Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory. Journal of Chemical Theory and Computation. PMID 34623139 DOI: 10.1021/acs.jctc.1c00478 |
0.339 |
|
| 2021 |
Williams M, Forbes R, Weir H, Veyrinas K, MacDonell RJ, Boguslavskiy AE, Schuurman MS, Stolow A, Martinez TJ. Unmasking the -Stilbene Phantom State via Vacuum Ultraviolet Time-Resolved Photoelectron Spectroscopy and Multiple Spawning. The Journal of Physical Chemistry Letters. 6363-6369. PMID 34231356 DOI: 10.1021/acs.jpclett.1c01227 |
0.358 |
|
| 2021 |
Pieri E, Lahana D, Chang AM, Aldaz CR, Thompson KC, Martínez TJ. The non-adiabatic nanoreactor: towards the automated discovery of photochemistry. Chemical Science. 12: 7294-7307. PMID 34163820 DOI: 10.1039/d1sc00775k |
0.816 |
|
| 2021 |
Liang R, Yu JK, Meisner J, Liu F, Martinez TJ. Electrostatic Control of Photoisomerization in Channelrhodopsin 2. Journal of the American Chemical Society. PMID 33794085 DOI: 10.1021/jacs.1c00058 |
0.695 |
|
| 2021 |
Ibele LM, Lassmann Y, Martínez TJ, Curchod BFE. Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane. The Journal of Chemical Physics. 154: 104110. PMID 33722031 DOI: 10.1063/5.0045572 |
0.814 |
|
| 2021 |
Liu F, Filatov M, Martínez TJ. Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs). The Journal of Chemical Physics. 154: 104108. PMID 33722027 DOI: 10.1063/5.0041389 |
0.717 |
|
| 2021 |
Brown CL, Bowser BH, Meisner J, Kouznetsova TB, Seritan S, Martinez TJ, Craig SL. Substituent Effects in Mechanochemical Allowed and Forbidden Cyclobutene Ring-Opening Reactions. Journal of the American Chemical Society. PMID 33667078 DOI: 10.1021/jacs.0c12088 |
0.552 |
|
| 2021 |
Zhuang H, Keith J, Martinez T. A Tribute to Emily A. Carter. The Journal of Physical Chemistry. A. 125: 1669-1670. PMID 33657811 DOI: 10.1021/acs.jpca.0c10468 |
0.649 |
|
| 2020 |
Yu JK, Bannwarth C, Liang R, Hohenstein EG, Martínez TJ. Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States. Journal of the American Chemical Society. PMID 33228358 DOI: 10.1021/jacs.0c09056 |
0.346 |
|
| 2020 |
Li X, Parrish RM, Martínez TJ. An ab initio exciton model for singlet fission. The Journal of Chemical Physics. 153: 184116. PMID 33187442 DOI: 10.1063/5.0028605 |
0.36 |
|
| 2020 |
Duan HG, Jha A, Li X, Tiwari V, Ye H, Nayak PK, Zhu XL, Li Z, Martinez TJ, Thorwart M, Miller RJD. Intermolecular vibrations mediate ultrafast singlet fission. Science Advances. 6. PMID 32948583 DOI: 10.1126/Sciadv.Abb0052 |
0.32 |
|
| 2020 |
Sanchez DM, Raucci U, Ferreras KN, Martínez TJ. Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor Acceptor Stenhouse Adducts. The Journal of Physical Chemistry Letters. PMID 32864975 DOI: 10.1021/acs.jpclett.0c02401 |
0.332 |
|
| 2020 |
Thomaz JE, Walker AR, Van Wyck SJ, Meisner J, Martínez TJ, Fayer MD. Proton Transfer Dynamics in the Aprotic Proton Accepting Solvent 1-Methylimidazole. The Journal of Physical Chemistry. B. PMID 32790382 DOI: 10.1021/Acs.Jpcb.0C05525 |
0.761 |
|
| 2020 |
Yu JK, Bannwarth C, Hohenstein EG, Martínez TJ. Ab Initio Nonadiabatic Molecular Dynamics with Hole-Hole Tamm-Dancoff Approximated Density Functional Theory. Journal of Chemical Theory and Computation. PMID 32786902 DOI: 10.1021/Acs.Jctc.0C00644 |
0.395 |
|
| 2020 |
Fedorov DA, Seritan S, Fales BS, Martínez TJ, Levine BG. PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 32687710 DOI: 10.1021/Acs.Jctc.0C00575 |
0.807 |
|
| 2020 |
Bannwarth C, Yu JK, Hohenstein EG, Martínez TJ. Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation. The Journal of Chemical Physics. 153: 024110. PMID 32668944 DOI: 10.1063/5.0003985 |
0.333 |
|
| 2020 |
Curchod BFE, Glover WJ, Martínez TJ. SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry. A. PMID 32580552 DOI: 10.1021/Acs.Jpca.0C04113 |
0.778 |
|
| 2020 |
Song C, Martínez TJ. Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction. The Journal of Chemical Physics. 152: 234113. PMID 32571032 DOI: 10.1063/5.0007417 |
0.31 |
|
| 2020 |
Fales BS, Curtis ER, Johnson KG, Lahana D, Seritan S, Wang Y, Weir H, Martínez TJ, Hohenstein EG. Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures. Journal of Chemical Theory and Computation. PMID 32567305 DOI: 10.1021/Acs.Jctc.0C00336 |
0.776 |
|
| 2020 |
Seritan S, Bannwarth C, Fales BS, Hohenstein EG, Kokkila-Schumacher SIL, Luehr N, Snyder JW, Song C, Titov AV, Ufimtsev IS, Martínez TJ. TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units. The Journal of Chemical Physics. 152: 224110. PMID 32534542 DOI: 10.1063/5.0007615 |
0.809 |
|
| 2020 |
Fales BS, Martínez TJ. Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction. The Journal of Chemical Physics. 152: 164111. PMID 32357800 DOI: 10.1063/5.0005155 |
0.79 |
|
| 2020 |
Fales BS, Martínez TJ. Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction. Journal of Chemical Theory and Computation. PMID 31995369 DOI: 10.1021/Acs.Jctc.9B01165 |
0.803 |
|
| 2019 |
Erickson BA, Heim Z, Pieri E, Liu E, Martínez TJ, Neumark DM. Relaxation Dynamics of Hydrated Thymine, Thymidine, and Thymidine Monophosphate Probed by Liquid Jet Time-Resolved Photoelectron Spectroscopy. The Journal of Physical Chemistry. A. PMID 31756106 DOI: 10.1021/Acs.Jpca.9B08258 |
0.798 |
|
| 2019 |
Yu J, Liang R, Liu F, Martínez TJ. First Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin. Journal of the American Chemical Society. PMID 31621314 DOI: 10.1021/jacs.9b08941 |
0.728 |
|
| 2019 |
Valleau S, Martínez TJ. Reaction Dynamics of Cyanohydrins With Hydrosulfide in Water. The Journal of Physical Chemistry. A. PMID 31348667 DOI: 10.1021/Acs.Jpca.9B05735 |
0.763 |
|
| 2019 |
Wolf TJA, Parrish RM, Myhre RH, Martínez TJ, Koch H, Gühr M. Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-resolved Photoelectron Spectroscopy. The Journal of Physical Chemistry. A. PMID 31319031 DOI: 10.1021/acs.jpca.9b05573 |
0.316 |
|
| 2019 |
Timmers H, Zhu X, Li Z, Kobayashi Y, Sabbar M, Hollstein M, Reduzzi M, Martínez TJ, Neumark DM, Leone SR. Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy. Nature Communications. 10: 3133. PMID 31311933 DOI: 10.1038/S41467-019-10789-7 |
0.348 |
|
| 2019 |
Ashfold M, Bender J, Bittner E, Cina J, Crespo-Hernández CE, das Neves Rodrigues N, Dawlaty J, Dill R, Dodin A, Duchi M, Estergreen L, Gate G, Gaynor J, Ginsberg N, Grieco C, ... ... Martinez T, et al. Photovoltaics and bio-inspired light harvesting: general discussion. Faraday Discussions. PMID 31270516 DOI: 10.1039/C9Fd90028D |
0.433 |
|
| 2019 |
Punwong C, Hannongbua S, Martínez TJ. Electrostatic Influence on Photoisomerization in Bacteriorhodopsin and Halorhodopsin. The Journal of Physical Chemistry. B. PMID 31149826 DOI: 10.1021/Acs.Jpcb.9B01837 |
0.794 |
|
| 2019 |
Liang R, Liu F, Martínez TJ. Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2. The Journal of Physical Chemistry Letters. 2862-2868. PMID 31083920 DOI: 10.1021/acs.jpclett.9b00701 |
0.657 |
|
| 2019 |
Sachse T, Martínez TJ, Presselt M. On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals. The Journal of Chemical Physics. 150: 174117. PMID 31067895 DOI: 10.1063/1.5064730 |
0.303 |
|
| 2019 |
Wilkin KJ, Parrish RM, Yang J, Wolf TJA, Nunes JPF, Guehr M, Li R, Shen X, Zheng Q, Wang X, Martinez TJ, Centurion M. Diffractive imaging of dissociation and ground-state dynamics in a complex molecule Physical Review A. 100. DOI: 10.1103/Physreva.100.023402 |
0.301 |
|
| 2018 |
Herrmann-Westendorf F, Sachse T, Schulz M, Kaufmann M, Sivakov V, Beckert R, Martínez TJ, Dietzek B, Presselt M. Photo-Annealing of Merocyanine Aggregates. The Journal of Physical Chemistry. A. PMID 30500206 DOI: 10.1021/Acs.Jpca.8B09048 |
0.352 |
|
| 2018 |
Pinney M, Natarajan A, Yabukarski F, Sanchez DM, Liu F, Liang R, Doukov TI, Schwans JP, Martínez TJ, Herschlag D. Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein. Journal of the American Chemical Society. PMID 29990421 DOI: 10.1021/Jacs.8B01596 |
0.638 |
|
| 2018 |
Fales BS, Seritan S, Settje NF, Levine BG, Koch H, Martínez TJ. Large Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. Journal of Chemical Theory and Computation. PMID 29889519 DOI: 10.1021/Acs.Jctc.8B00382 |
0.808 |
|
| 2018 |
Boguslavskiy AE, Schalk O, Gador N, Glover WJ, Mori T, Schultz T, Schuurman MS, Martínez TJ, Stolow A. Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy. The Journal of Chemical Physics. 148: 164302. PMID 29716221 DOI: 10.1063/1.5016452 |
0.783 |
|
| 2018 |
Glover WJ, Mori T, Schuurman MS, Boguslavskiy AE, Schalk O, Stolow A, Martínez TJ. Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations. The Journal of Chemical Physics. 148: 164303. PMID 29716209 DOI: 10.1063/1.5018130 |
0.79 |
|
| 2018 |
Curchod BFE, Martínez TJ. Ab Initio Nonadiabatic Quantum Molecular Dynamics. Chemical Reviews. PMID 29465231 DOI: 10.1021/Acs.Chemrev.7B00423 |
0.384 |
|
| 2018 |
Li TE, Nitzan A, Sukharev M, Martinez T, Chen H, Subotnik JE. Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy Physical Review A. 97. DOI: 10.1103/Physreva.97.032105 |
0.438 |
|
| 2018 |
Liu F, Sanchez DM, Kulik HJ, Martínez TJ. Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models International Journal of Quantum Chemistry. 119: e25760. DOI: 10.1002/qua.25760 |
0.707 |
|
| 2017 |
Hollas D, Šištík L, Hohenstein EG, Martínez TJ, Slavicek P. Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI method. Journal of Chemical Theory and Computation. PMID 29207238 DOI: 10.1021/Acs.Jctc.7B00958 |
0.831 |
|
| 2017 |
Banerjee S, Liu F, Sanchez DM, Martínez TJ, Zare RN. Pomeranz-Fritsch Synthesis of Isoquinoline: Gas-Phase Collisional Activation Opens Additional Reaction Pathways. Journal of the American Chemical Society. PMID 28949532 DOI: 10.1021/Jacs.7B06813 |
0.639 |
|
| 2017 |
Filatov M, Martínez TJ, Kim KS. Description of ground and excited electronic states by ensemble density functional method with extended active space. The Journal of Chemical Physics. 147: 064104. PMID 28810777 DOI: 10.1063/1.4996873 |
0.328 |
|
| 2017 |
Filatov M, Liu F, Martínez TJ. Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism. The Journal of Chemical Physics. 147: 034113. PMID 28734302 DOI: 10.1063/1.4994542 |
0.71 |
|
| 2017 |
Li X, Parrish RM, Liu F, Kokkila Schumacher SIL, Martínez TJ. An Ab Initio Exciton Model Including Charge-Transfer Excited States. Journal of Chemical Theory and Computation. PMID 28617595 DOI: 10.1021/acs.jctc.7b00171 |
0.707 |
|
| 2017 |
Snyder JW, Parrish RM, Martínez TJ. α-CASSCF: An Efficient, Empirical Correction for SA-CASSCF To Closely Approximate MS-CASPT2 Potential Energy Surfaces. The Journal of Physical Chemistry Letters. 2432-2437. PMID 28513165 DOI: 10.1021/acs.jpclett.7b00940 |
0.308 |
|
| 2017 |
Snyder JW, Fales BS, Hohenstein EG, Levine BG, Martínez TJ. A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units. The Journal of Chemical Physics. 146: 174113. PMID 28477593 DOI: 10.1063/1.4979844 |
0.795 |
|
| 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 |
0.384 |
|
| 2017 |
Wang LP, McKiernan KA, Gomes J, Beauchamp KA, Head-Gordon T, Rice JE, Swope WC, Martínez TJ, Pande VS. Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15. The Journal of Physical Chemistry. B. PMID 28306259 DOI: 10.1021/Acs.Jpcb.7B02320 |
0.681 |
|
| 2016 |
Filatov M, Liu F, Kim KS, Martínez TJ. Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs. The Journal of Chemical Physics. 145: 244104. PMID 28010071 DOI: 10.1063/1.4972174 |
0.695 |
|
| 2016 |
Curchod BF, Sisto A, Martínez TJ. Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs. The Journal of Physical Chemistry. A. PMID 27976899 DOI: 10.1021/Acs.Jpca.6B09962 |
0.743 |
|
| 2016 |
Mignolet B, Curchod BF, Martínez TJ. Communication: XFAIMS-eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. The Journal of Chemical Physics. 145: 191104. PMID 27875877 DOI: 10.1063/1.4967761 |
0.706 |
|
| 2016 |
Mignolet B, Curchod BF, Martínez TJ. Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection. Angewandte Chemie (International Ed. in English). PMID 27781367 DOI: 10.1002/Anie.201607633 |
0.742 |
|
| 2016 |
Kulik HJ, Zhang J, Klinman JP, Martínez TJ. How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-methyltransferase. The Journal of Physical Chemistry. B. PMID 27704827 DOI: 10.1021/Acs.Jpcb.6B07814 |
0.71 |
|
| 2016 |
Kulik HJ, Seelam N, Mar BD, Martínez TJ. Adapting DFT+U for the Chemically-Motivated Correction of Minimal Basis Set Incompleteness. The Journal of Physical Chemistry. A. PMID 27383567 DOI: 10.1021/acs.jpca.6b04527 |
0.695 |
|
| 2016 |
Snyder JW, Curchod BF, Martínez TJ. GPU-Accelerated State-Averaged CASSCF Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3. The Journal of Physical Chemistry Letters. PMID 27266759 DOI: 10.1021/Acs.Jpclett.6B00970 |
0.764 |
|
| 2016 |
Parrish RM, Liu F, Martínez TJ. Communication: A difference density picture for the self-consistent field ansatz. The Journal of Chemical Physics. 144: 131101. PMID 27059555 DOI: 10.1063/1.4945277 |
0.672 |
|
| 2016 |
Curchod BF, Rauer C, Marquetand P, González L, Martínez TJ. Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. The Journal of Chemical Physics. 144: 101102. PMID 26979674 DOI: 10.1063/1.4943571 |
0.713 |
|
| 2016 |
Plotnikov NV, Martinez TJ. Molecular Origin of Mechanical Sensitivity of the Reaction Rate in Anthracene Cyclophane Isomerization Reveals Structural Motifs for Rational Design of Mechanophores Journal of Physical Chemistry C. 120: 17898-17908. DOI: 10.1021/Acs.Jpcc.6B04924 |
0.72 |
|
| 2016 |
Ren Y, Lee S, Christensen JM, Plotnikov NV, Burgess M, Martínez TJ, Dlott DD, Moore JS. Pressure-Induced Neutral-to-Ionic Transition in an Amorphous Organic Material Chemistry of Materials. 28: 6446-6449. DOI: 10.1021/Acs.Chemmater.6B02703 |
0.672 |
|
| 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 |
0.711 |
|
| 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 |
0.56 |
|
| 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 |
0.566 |
|
| 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 |
0.804 |
|
| 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 |
0.621 |
|
| 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 |
0.796 |
|
| 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 |
0.8 |
|
| 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 |
0.702 |
|
| 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 |
0.647 |
|
| 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 |
0.815 |
|
| 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 |
0.716 |
|
| 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 |
0.787 |
|
| 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 |
0.348 |
|
| 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 |
0.404 |
|
| 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 |
0.384 |
|
| 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 |
0.66 |
|
| 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 |
0.823 |
|
| 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 |
0.67 |
|
| 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 |
0.35 |
|
| 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 |
0.801 |
|
| 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 |
0.387 |
|
| 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 |
0.318 |
|
| 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 |
0.789 |
|
| 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 |
0.307 |
|
| 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 |
0.659 |
|
| 2014 |
Wolf TJ, Kuhlman TS, Schalk O, Martínez TJ, Møller KB, Stolow A, Unterreiner AN. Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations. Physical Chemistry Chemical Physics : Pccp. 16: 11770-9. PMID 24817114 DOI: 10.1039/C4Cp00977K |
0.346 |
|
| 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 |
0.806 |
|
| 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 |
0.312 |
|
| 2014 |
Wang L, Titov A, McGibbon R, Liu F, Pande VS, Martínez TJ. Erratum: Corrigendum: Discovering chemistry with an ab initio nanoreactor Nature Chemistry. 7: 87-87. DOI: 10.1038/Nchem.2139 |
0.636 |
|
| 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 |
0.631 |
|
| 2014 |
Punwong C, Martínez TJ, Hannongbua S. Direct QM/MM simulation of photoexcitation dynamics in bacteriorhodopsin and halorhodopsin Chemical Physics Letters. 610: 213-218. DOI: 10.1016/J.Cplett.2014.07.037 |
0.8 |
|
| 2014 |
Wang L, Head-Gordon T, Ponder J, Ren P, Chodera J, Eastman P, Martinez TJ, Pande VS. Systematic Improvement on the Classical Molecular Model of Water Biophysical Journal. 106: 403a. DOI: 10.1016/J.Bpj.2013.11.2273 |
0.669 |
|
| 2014 |
Virshup AM, Levine BG, Martínez TJ. Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning Theoretical Chemistry Accounts. 133: 1-11. DOI: 10.1007/S00214-014-1506-5 |
0.837 |
|
| 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 |
0.776 |
|
| 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 |
0.361 |
|
| 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 |
0.813 |
|
| 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 |
0.677 |
|
| 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 |
0.698 |
|
| 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 |
0.826 |
|
| 2012 |
Kuhlman TS, Glover WJ, Mori T, Møller KB, Martínez TJ. Between ethylene and polyenes--the non-adiabatic dynamics of cis-dienes. Faraday Discussions. 157: 193-212; discussion . PMID 23230770 DOI: 10.1039/C2Fd20055D |
0.777 |
|
| 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 |
0.8 |
|
| 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 |
0.739 |
|
| 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 |
0.795 |
|
| 2012 |
Kuhlman TS, Glover WJ, Mori T, Moller KB, Martínez TJ. Between ethylene and polyenes - The non-adiabatic dynamics of cis-dienes Faraday Discussions. 157: 193-212. DOI: 10.1039/c2fd20055d |
0.732 |
|
| 2011 |
Luehr N, Ufimtsev IS, Martínez TJ. Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs). Journal of Chemical Theory and Computation. 7: 949-54. PMID 26606344 DOI: 10.1021/Ct100701W |
0.802 |
|
| 2011 |
Thompson AL, Martínez TJ. Time-resolved photoelectron spectroscopy from first principles: excited state dynamics of benzene. Faraday Discussions. 150: 293-311; discussion . PMID 22457953 |
0.344 |
|
| 2011 |
Evenhuis C, Martínez TJ. A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization. The Journal of Chemical Physics. 135: 224110. PMID 22168683 DOI: 10.1063/1.3660686 |
0.314 |
|
| 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 |
0.323 |
|
| 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 |
0.83 |
|
| 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 |
0.668 |
|
| 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 |
0.329 |
|
| 2011 |
Thompson AL, Martínez TJ. Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene Faraday Discussions. 150: 293-311. DOI: 10.1039/c1fd00003a |
0.344 |
|
| 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 |
0.793 |
|
| 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 |
0.779 |
|
| 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 |
0.667 |
|
| 2010 |
Slavícek P, Martínez TJ. Ab initio floating occupation molecular orbital-complete active space configuration interaction: an efficient approximation to CASSCF. The Journal of Chemical Physics. 132: 234102. PMID 20572684 DOI: 10.1063/1.3436501 |
0.599 |
|
| 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 |
0.636 |
|
| 2010 |
Olsen S, Lamothe K, Martínez TJ. 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: 1192-3. PMID 20067241 DOI: 10.1021/Ja907447K |
0.568 |
|
| 2010 |
Thompson AL, Punwong C, Martínez TJ. Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets Chemical Physics. 370: 70-77. DOI: 10.1016/J.Chemphys.2010.03.020 |
0.81 |
|
| 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 |
0.332 |
|
| 2009 |
Tempel DG, Martínez TJ, Maitra NT. Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model. Journal of Chemical Theory and Computation. 5: 770-780. PMID 26609582 DOI: 10.1021/Ct800535C |
0.355 |
|
| 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 |
0.783 |
|
| 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 |
0.772 |
|
| 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 |
0.444 |
|
| 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 |
0.644 |
|
| 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 |
0.804 |
|
| 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 |
0.663 |
|
| 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 |
0.826 |
|
| 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 |
0.472 |
|
| 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 |
0.813 |
|
| 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 |
0.811 |
|
| 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 |
0.586 |
|
| 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 |
0.807 |
|
| 2008 |
Coe JD, Martinez TJ. Ab initio multiple spawning dynamics of excited state intramolecular proton transfer: The role of spectroscopically dark states Molecular Physics. 106: 537-545. DOI: 10.1080/00268970801901514 |
0.688 |
|
| 2008 |
Chen J, Martı´nez TJ. Erratum to ‘QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics’ [Chem. Phys. Lett. 438 (2007) 315] Chemical Physics Letters. 463: 288. DOI: 10.1016/J.Cplett.2008.08.060 |
0.432 |
|
| 2008 |
Ko C, Virshup AM, Martínez TJ. Electrostatic control of photoisomerization in the photoactive yellow protein chromophore: Ab initio multiple spawning dynamics Chemical Physics Letters. 460: 272-277. DOI: 10.1016/J.Cplett.2008.05.029 |
0.814 |
|
| 2008 |
Levine BG, Coe JD, Virshup AM, Martínez TJ. Implementation of ab initio multiple spawning in the Molpro quantum chemistry package Chemical Physics. 347: 3-16. DOI: 10.1016/J.Chemphys.2008.01.014 |
0.815 |
|
| 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 |
0.649 |
|
| 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 |
0.824 |
|
| 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 |
0.543 |
|
| 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 |
0.841 |
|
| 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 |
0.345 |
|
| 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 |
0.746 |
|
| 2007 |
Toniolo A, Ciminelli C, Persico M, Martínez TJ. Simulation of the photodynamics of azobenzene on its first excited state: comparison of full multiple spawning and surface hopping treatments. The Journal of Chemical Physics. 123: 234308. PMID 16392921 DOI: 10.1063/1.2134705 |
0.341 |
|
| 2007 |
Hudock HR, Levine BG, Thompson AL, Martinez TJ. First principles dynamics of photoexcited DNA and RNA bases Aip Conference Proceedings. 963: 219-222. DOI: 10.1063/1.2836045 |
0.758 |
|
| 2007 |
Chen J, Martínez TJ. QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics Chemical Physics Letters. 438: 315-320. DOI: 10.1016/J.Cplett.2007.02.065 |
0.475 |
|
| 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 |
0.548 |
|
| 2006 |
Slavícek P, Martínez TJ. Multicentered valence electron effective potentials: a solution to the link atom problem for ground and excited electronic states. The Journal of Chemical Physics. 124: 084107. PMID 16512708 DOI: 10.1063/1.2173992 |
0.621 |
|
| 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 |
0.692 |
|
| 2006 |
Levine BG, Ko C, Quenneville J, MartÍnez TJ. Conical intersections and double excitations in time-dependent density functional theory Molecular Physics. 104: 1039-1051. DOI: 10.1080/00268970500417762 |
0.813 |
|
| 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 |
0.563 |
|
| 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 |
0.659 |
|
| 2004 |
Toniolo A, Olsen S, Manohar L, Martínez TJ. Conical intersection dynamics in solution: the chromophore of Green Fluorescent Protein. Faraday Discussions. 127: 149-63. PMID 15471344 DOI: 10.1039/B401167H |
0.612 |
|
| 2004 |
Thompson AL, Gaab KM, Xu J, Bardeen CJ, Martínez TJ. Variable electronic coupling in phenylacetylene dendrimers: The role of Förster, Dexter, and charge-transfer interactions Journal of Physical Chemistry A. 108: 671-682. DOI: 10.1021/jp030953u |
0.302 |
|
| 2004 |
Toniolo A, Thompson AL, Martínez TJ. Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods Chemical Physics. 304: 133-145. DOI: 10.1016/j.chemphys.2004.04.018 |
0.344 |
|
| 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 |
0.827 |
|
| 2003 |
Wu CJ, Yang LH, Fried LE, Quenneville J, Martinez TJ. Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials Physical Review B. 67. DOI: 10.1103/Physrevb.67.235101 |
0.755 |
|
| 2003 |
Leitner DM, Levine B, Quenneville J, Martínez TJ, Wolynes PG. Quantum energy flow and trans-stilbene photoisomerization: An example of a non-RRKM reaction Journal of Physical Chemistry A. 107: 10706-10716. DOI: 10.1021/Jp0305180 |
0.8 |
|
| 2001 |
Quenneville J, Ben-Nun M, Martı́nez TJ. Photochemistry from first principles — advances and future prospects Journal of Photochemistry and Photobiology a: Chemistry. 144: 229-235. DOI: 10.1016/S1010-6030(01)00452-X |
0.79 |
|
| 2000 |
Ben-Nun M, Quenneville J, Martínez TJ. Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics The Journal of Physical Chemistry A. 104: 5161-5175. DOI: 10.1021/Jp994174I |
0.818 |
|
| 2000 |
Molnar F, Ben-Nun M, Martínez TJ, Schulten K. Characterization of a conical intersection between the ground and first excited state for a retinal analog Journal of Molecular Structure: Theochem. 506: 169-178. DOI: 10.1016/S0166-1280(00)00410-3 |
0.302 |
|
| 1998 |
Ben-Nun M, Molnar F, Lu H, Phillips JC, Martínez TJ, Schulten K. Quantum dynamics of the femtosecond photoisomerization of retinal in bacteriorhodopsin. Faraday Discussions. 447-62; discussion 4. PMID 10822594 DOI: 10.1039/A801310A |
0.304 |
|
| 1997 |
Martínez TJ, Ben-Nun M, Levine RD. Molecular Collision Dynamics on Several Electronic States The Journal of Physical Chemistry A. 101: 6389-6402. DOI: 10.1021/jp970842t |
0.323 |
|
| 1996 |
Reynolds G, Martinez TJ, Carter EA. Local weak pairs spectral and pseudospectral singles and doubles configuration interaction The Journal of Chemical Physics. 105: 6455-6470. DOI: 10.1063/1.472495 |
0.456 |
|
| 1995 |
Martinez TJ, Carter EA. Pseudospectral multireference single and double excitation configuration interaction The Journal of Chemical Physics. 102: 7564-7572. DOI: 10.1063/1.469088 |
0.45 |
|
| 1994 |
Martinez TJ, Carter EA. Pseudospectral Mo/ller–Plesset perturbation theory through third order The Journal of Chemical Physics. 100: 3631-3638. DOI: 10.1063/1.466350 |
0.382 |
|
| 1993 |
Martinez TJ, Mehta A, Carter EA. Erratum: Pseudospectral full configuration interaction [J. Chem. Phys. 97, 1876 (1992)] The Journal of Chemical Physics. 99: 4238-4238. DOI: 10.1063/1.466235 |
0.37 |
|
| 1993 |
Martinez TJ, Carter EA. Pseudospectral double excitation configuration interaction The Journal of Chemical Physics. 98: 7081-7085. DOI: 10.1063/1.464751 |
0.469 |
|
| 1992 |
Martinez TJ, Mehta A, Carter EA. Pseudospectral full configuration interaction The Journal of Chemical Physics. 97: 1876-1880. DOI: 10.1063/1.463176 |
0.435 |
|
| Show low-probability matches. |
