All Stories

  1. Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

    Article • The Journal of Chemical Physics, November 2024, American Institute of Physics

    Todd Martinez

  2. Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

    Article • The Journal of Chemical Physics, June 2024, American Institute of Physics

    Todd Martinez

  3. Geometric phase in coupled cluster theory

    Article • The Journal of Chemical Physics, June 2023, American Institute of Physics

    Todd Martinez

  4. The cascade unzipping of ladderane reveals dynamic effects in mechanochemistry

    Article • Nature Chemistry, January 2020, Springer Science + Business Media

    Todd Martinez

  5. Relaxation Dynamics of Hydrated Thymine, Thymidine, and Thymidine Monophosphate Probed by Liquid Jet Time-Resolved Photoelectron Spectroscopy

    Article • The Journal of Physical Chemistry A, November 2019, American Chemical Society (ACS)

    Todd Martinez

  6. Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles

    Article • The Journal of Chemical Physics, October 2019, American Institute of Physics

    Todd Martinez

  7. First-Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin

    Article • Journal of the American Chemical Society, October 2019, American Chemical Society (ACS)

    Todd Martinez

  8. Computational Discovery of the Origins of Life

    Article • ACS Central Science, September 2019, American Chemical Society (ACS)

    Todd Martinez

  9. Relaxation Dynamics of Hydrated Thymine, Thymidine, and Thymidine Monophosphate Probed by Liquid Jet Time-Resolved Photoelectron Spectroscopy

    Article • August 2019, American Chemical Society (ACS)

    Todd Martinez

  10. Relaxation Dynamics of Hydrated Thymine, Thymidine, and Thymidine Monophosphate Probed by Liquid Jet Time-Resolved Photoelectron Spectroscopy

    Article • August 2019, American Chemical Society (ACS)

    Todd Martinez

  11. Reaction Dynamics of Cyanohydrins with Hydrosulfide in Water

    Article • The Journal of Physical Chemistry A, July 2019, American Chemical Society (ACS)

    Todd Martinez

  12. Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy

    Article • The Journal of Physical Chemistry A, July 2019, American Chemical Society (ACS)

    Todd Martinez, Thomas Wolf

  13. Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy

    Article • Nature Communications, July 2019, Springer Science + Business Media

    Todd Martinez

  14. Electrostatic Influence on Photoisomerization in Bacteriorhodopsin and Halorhodopsin

    Article • The Journal of Physical Chemistry B, May 2019, American Chemical Society (ACS)

    Todd Martinez

  15. Perturbation of Short Hydrogen Bonds in Photoactive Yellow Protein via Noncanonical Amino Acid Incorporation

    Article • The Journal of Physical Chemistry B, May 2019, American Chemical Society (ACS)

    Todd Martinez

  16. Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2

    Article • The Journal of Physical Chemistry Letters, May 2019, American Chemical Society (ACS)

    Todd Martinez

  17. On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals

    Article • The Journal of Chemical Physics, May 2019, American Institute of Physics

    Todd Martinez

  18. Geodesic interpolation for reaction pathways

    Article • The Journal of Chemical Physics, April 2019, American Institute of Physics

    Todd Martinez

  19. Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions

    Article • The Journal of Chemical Physics, April 2019, American Institute of Physics

    Todd Martinez

  20. Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

    Article • April 2019, American Chemical Society (ACS)

    Todd Martinez

  21. Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)

    Article • April 2019, American Chemical Society (ACS)

    Todd Martinez

  22. Ab Initio Computation of Rotationally-Averaged Pump–Probe X-ray and Electron Diffraction Signals

    Article • Journal of Chemical Theory and Computation, January 2019, American Chemical Society (ACS)

    Todd Martinez

  23. Sub-Femtosecond Stark Control of Molecular Photoexcitation with Near Single-Cycle Pulses

    Article • The Journal of Physical Chemistry Letters, January 2019, American Chemical Society (ACS)

    Todd Martinez

  24. Multicolor Mechanochromism of a Polymer/Silica Composite with Dual Distinct Mechanophores

    Article • Journal of the American Chemical Society, January 2019, American Chemical Society (ACS)

    Todd Martinez

  25. Ab Initio Prediction of Fluorescence Lifetimes Involving Solvent Environments by Means of COSMO and Vibrational Broadening

    Article • The Journal of Physical Chemistry A, December 2018, American Chemical Society (ACS)

    Todd Martinez

  26. Photoannealing of Merocyanine Aggregates

    Article • The Journal of Physical Chemistry A, November 2018, American Chemical Society (ACS)

    Todd Martinez

  27. Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

    Article • International Journal of Quantum Chemistry, October 2018, Wiley

    Todd Martinez

  28. Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction

    Article • The Journal of Chemical Physics, July 2018, American Institute of Physics

    Todd Martinez

  29. Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein

    Article • Journal of the American Chemical Society, July 2018, American Chemical Society (ACS)

    Todd Martinez

  30. Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

    Article • Journal of Chemical Theory and Computation, June 2018, American Chemical Society (ACS)

    Todd Martinez

  31. Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy

    Article • The Journal of Chemical Physics, April 2018, American Institute of Physics

    Todd Martinez

  32. Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations

    Article • The Journal of Chemical Physics, April 2018, American Institute of Physics

    Todd Martinez

  33. Ab Initio Nonadiabatic Quantum Molecular Dynamics

    Article • Chemical Reviews, February 2018, American Chemical Society (ACS)

    Todd Martinez

  34. The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein

    Article • Journal of Chemical Theory and Computation, November 2017, American Chemical Society (ACS)

    Jógvan Magnus Haugaard Olsen, Todd Martinez

  35. Absorption and Fluorescence Features of an Amphiphilic meso-Pyrimidinylcorrole: Experimental Study and Quantum Chemical Calculations

    Article • The Journal of Physical Chemistry A, November 2017, American Chemical Society (ACS)

    Professor Wouter Maes, Todd Martinez

  36. Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units

    Article • The Journal of Chemical Physics, October 2017, American Institute of Physics

    Todd Martinez

  37. Crossing conditions in coupled cluster theory

    Article • The Journal of Chemical Physics, October 2017, American Institute of Physics

    Todd Martinez

  38. Pomeranz–Fritsch Synthesis of Isoquinoline: Gas-Phase Collisional Activation Opens Additional Reaction Pathways

    Article • Journal of the American Chemical Society, October 2017, American Chemical Society (ACS)

    Todd Martinez

  39. The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections

    Article • Journal of Chemical Theory and Computation, August 2017, American Chemical Society (ACS)

    Todd Martinez

  40. Description of ground and excited electronic states by ensemble density functional method with extended active space

    Article • The Journal of Chemical Physics, August 2017, American Institute of Physics

    Todd Martinez

  41. Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene

    Article • Science, August 2017, American Association for the Advancement of Science

    Todd Martinez

  42. Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

    Article • The Journal of Chemical Physics, July 2017, American Institute of Physics

    Todd Martinez

  43. An Ab Initio Exciton Model Including Charge-Transfer Excited States

    Article • Journal of Chemical Theory and Computation, July 2017, American Chemical Society (ACS)

    Todd Martinez

  44. Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra

    Article • Applied Sciences, July 2017, MDPI AG

    Todd Martinez, Thomas Wolf

  45. α-CASSCF: An Efficient, Empirical Correction for SA-CASSCF To Closely Approximate MS-CASPT2 Potential Energy Surfaces

    Article • The Journal of Physical Chemistry Letters, May 2017, American Chemical Society (ACS)

    Todd Martinez

  46. A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

    Article • The Journal of Chemical Physics, May 2017, American Institute of Physics

    Todd Martinez

  47. Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15

    Article • The Journal of Physical Chemistry B, April 2017, American Chemical Society (ACS)

    Todd Martinez

  48. Ab Initio Reactive Computer Aided Molecular Design

    Article • Accounts of Chemical Research, March 2017, American Chemical Society (ACS)

    Todd Martinez

  49. Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction

    Article • The Journal of Chemical Physics, January 2017, American Institute of Physics

    Todd Martinez

  50. Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

    Article • The Journal of Physical Chemistry A, January 2017, American Chemical Society (ACS)

    Todd Martinez

  51. Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Todd Martinez

  52. Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs

    Article • The Journal of Chemical Physics, December 2016, American Institute of Physics

    Todd Martinez

  53. Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

    Article • The Journal of Chemical Physics, November 2016, American Institute of Physics

    Todd Martinez

  54. Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection

    Article • Angewandte Chemie, October 2016, Wiley

    Todd Martinez

  55. Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection

    Article • Angewandte Chemie International Edition, October 2016, Wiley

    Todd Martinez

  56. Comment on “Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scalingab initioelectronic structure” [J. Chem. Phys. 143, 064103 (2015)]

    Article • The Journal of Chemical Physics, July 2016, American Institute of Physics

    Todd Martinez

  57. Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

    Article • The Journal of Chemical Physics, May 2016, American Institute of Physics

    Todd Martinez

  58. Communication: A difference density picture for the self-consistent field ansatz

    Article • The Journal of Chemical Physics, April 2016, American Institute of Physics

    Todd Martinez

  59. Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

    Article • The Journal of Chemical Physics, March 2016, American Institute of Physics

    Todd Martinez

  60. Ultrafast internal conversion in ethylene. II. Mechanisms and pathways for quenching and hydrogen elimination

    Article • The Journal of Chemical Physics, March 2012, American Institute of Physics

    Todd Martinez

  61. Role of Rydberg States in the Photochemical Dynamics of Ethylene

    Article • The Journal of Physical Chemistry A, January 2012, American Chemical Society (ACS)

    Todd Martinez

  62. A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization

    Article • The Journal of Chemical Physics, December 2011, American Institute of Physics

    Todd Martinez

  63. Control of 1,3-Cyclohexadiene Photoisomerization Using Light-Induced Conical Intersections

    Article • The Journal of Physical Chemistry A, December 2011, American Chemical Society (ACS)

    Todd Martinez

  64. Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry Letters, July 2011, American Chemical Society (ACS)

    Todd Martinez

  65. Ultrafast internal conversion in ethylene. I. The excited state lifetime

    Article • The Journal of Chemical Physics, June 2011, American Institute of Physics

    Todd Martinez

  66. Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

    Article • Journal of Chemical Theory and Computation, May 2011, American Chemical Society (ACS)

    Todd Martinez

  67. Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

    Article • Journal of Chemical Theory and Computation, March 2011, American Chemical Society (ACS)

    Todd Martinez

  68. Reactive Cross-Talk between Adjacent Tension-Trapped Transition States

    Article • Journal of the American Chemical Society, March 2011, American Chemical Society (ACS)

    Todd Martinez

  69. Conformationally selective photodissociation dynamics of propanal cation

    Article • The Journal of Chemical Physics, February 2011, American Institute of Physics

    Todd Martinez

  70. Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene

    Article • Faraday Discussions, January 2011, Royal Society of Chemistry

    Todd Martinez

  71. Trapping a Diradical Transition State by Mechanochemical Polymer Extension

    Article • Science, August 2010, American Association for the Advancement of Science

    Todd Martinez

  72. Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

    Article • The Journal of Chemical Physics, June 2010, American Institute of Physics

    Todd Martinez

  73. Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets

    Article • Chemical Physics, May 2010, Elsevier

    Todd Martinez

  74. Masked Cyanoacrylates Unveiled by Mechanical Force

    Article • Journal of the American Chemical Society, April 2010, American Chemical Society (ACS)

    Todd Martinez

  75. Variational geminal-augmented multireference self-consistent field theory: Two-electron systems

    Article • The Journal of Chemical Physics, February 2010, American Institute of Physics

    Todd Martinez

  76. Protonic Gating of Excited-State Twisting and Charge Localization in GFP Chromophores: A Mechanistic Hypothesis for Reversible Photoswitching

    Article • Journal of the American Chemical Society, February 2010, American Chemical Society (ACS)

    Todd Martinez

  77. A divide and conquer real space finite-element Hartree–Fock method

    Article • The Journal of Chemical Physics, January 2010, American Institute of Physics

    Todd Martinez

  78. Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

    Article • The Journal of Physical Chemistry A, December 2009, American Chemical Society (ACS)

    Todd Martinez

  79. Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Todd Martinez

  80. Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) Implementation

    Article • Journal of Chemical Theory and Computation, October 2009, American Chemical Society (ACS)

    Todd Martinez

  81. Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions

    Article • Proceedings of the National Academy of Sciences, September 2009, Proceedings of the National Academy of Sciences

    Todd Martinez

  82. Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

    Article • Journal of Chemical Theory and Computation, August 2009, American Chemical Society (ACS)

    Todd Martinez

  83. Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Todd Martinez

  84. First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

    Article • Journal of the American Chemical Society, May 2009, American Chemical Society (ACS)

    Todd Martinez

  85. Force-induced activation of covalent bonds in mechanoresponsive polymeric materials

    Article • Nature, May 2009, Springer Science + Business Media

    Todd Martinez

  86. An “optimal” spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Todd Martinez

  87. Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

    Article • The Journal of Physical Chemistry B, March 2009, American Chemical Society (ACS)

    Todd Martinez

  88. Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model

    Article • Journal of Chemical Theory and Computation, March 2009, American Chemical Society (ACS)

    Todd Martinez

  89. Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

    Article • Journal of Chemical Theory and Computation, March 2009, American Chemical Society (ACS)

    Todd Martinez

  90. A multistate empirical valence bond model for solvation and transport simulations of OH− in aqueous solutions

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Todd Martinez

  91. On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections

    Article • The Journal of Physical Chemistry A, December 2008, American Chemical Society (ACS)

    Todd Martinez

  92. A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space

    Article • The Journal of Chemical Physics, December 2008, American Institute of Physics

    Todd Martinez

  93. Excited-State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways

    Article • ChemPhysChem, December 2008, Wiley

    Todd Martinez

  94. Erratum to ‘QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics’ [Chem. Phys. Lett. 438 (2007) 315]

    Article • Chemical Physics Letters, September 2008, Elsevier

    Todd Martinez

  95. Electrostatic control of photoisomerization in the photoactive yellow protein chromophore: Ab initio multiple spawning dynamics

    Article • Chemical Physics Letters, July 2008, Elsevier

    Todd Martinez

  96. Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

    Article • Chemical Physics, May 2008, Elsevier

    Todd Martinez

  97. Ultrafast photoinduced processes in polyatomic molecules: Electronic structure, dynamics and spectroscopy (in honour of Wolfgang Domcke)

    Article • Chemical Physics, May 2008, Elsevier

    Todd Martinez

  98. Pseudospectral time-dependent density functional theory

    Article • The Journal of Chemical Physics, March 2008, American Institute of Physics

    Todd Martinez

  99. Ab initio multiple spawning dynamics of excited state intramolecular proton transfer: the role of spectroscopically dark states

    Article • Molecular Physics, February 2008, Taylor & Francis

    Todd Martinez

  100. Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

    Article • Journal of Chemical Theory and Computation, January 2008, American Chemical Society (ACS)

    Todd Martinez

  101. Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

    Article • The Journal of Physical Chemistry B, January 2008, American Chemical Society (ACS)

    Todd Martinez

  102. Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory†

    Article • The Journal of Physical Chemistry A, November 2007, American Chemical Society (ACS)

    Todd Martinez

  103. Substituent Effects on Dynamics at Conical Intersections:  α,β-Enones

    Article • The Journal of Physical Chemistry A, November 2007, American Chemical Society (ACS)

    Todd Martinez

  104. Comparative Genomics and Site-Directed Mutagenesis Support the Existence of Only One Input Channel for Protons in the C-Family (cbb3Oxidase) of Heme−Copper Oxygen Reductases†

    Article • Biochemistry, September 2007, American Chemical Society (ACS)

    Todd Martinez

  105. Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine

    Article • The Journal of Physical Chemistry A, August 2007, American Chemical Society (ACS)

    Todd Martinez

  106. A charged ring model for classical OH−(aq) simulations

    Article • Chemical Physics Letters, July 2007, Elsevier

    Todd Martinez

  107. Optimization of Semiempirical Quantum Chemistry Methods via Multiobjective Genetic Algorithms: Accurate Photodynamics for Larger Molecules and Longer Time Scales

    Article • Materials and Manufacturing Processes, June 2007, Taylor & Francis

    Todd Martinez

  108. Isomerization Through Conical Intersections

    Article • Annual Review of Physical Chemistry, May 2007, Annual Reviews

    Todd Martinez

  109. The vibrationally adiabatic torsional potential energy surface of trans-stilbene

    Article • Chemical Physics Letters, May 2007, Elsevier

    Todd Martinez

  110. QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics

    Article • Chemical Physics Letters, April 2007, Elsevier

    Todd Martinez

  111. Conformationally Controlled Chemistry: Excited-State Dynamics Dictate Ground-State Reaction

    Article • Science, March 2007, American Association for the Advancement of Science

    Todd Martinez

  112. Evolutionary Migration of a Post-Translationally Modified Active-Site Residue in the Proton-Pumping Heme-Copper Oxygen Reductases†

    Article • Biochemistry, December 2006, American Chemical Society (ACS)

    Todd Martinez

  113. Conical intersections and double excitations in time-dependent density functional theory

    Article • Molecular Physics, March 2006, Taylor & Francis

    Todd Martinez

  114. Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Todd Martinez

  115. Insights for Light-Driven Molecular Devices fromAbInitioMultiple Spawning Excited-State Dynamics of Organic and Biological Chromophores

    Article • Accounts of Chemical Research, February 2006, American Chemical Society (ACS)

    Todd Martinez

  116. Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer around a Three-State Conical Intersection in Malonaldehyde†

    Article • The Journal of Physical Chemistry A, January 2006, American Chemical Society (ACS)

    Todd Martinez

  117. Simulation of the photodynamics of azobenzene on its first excited state: Comparison of full multiple spawning and surface hopping treatments

    Article • The Journal of Chemical Physics, December 2005, American Institute of Physics

    Todd Martinez

  118. Using Meta Conjugation To Enhance Charge Separation versus Charge Recombination in Phenylacetylene Donor−Bridge−Acceptor Complexes

    Article • Journal of the American Chemical Society, November 2005, American Chemical Society (ACS)

    Todd Martinez

  119. Helix Switching of a Key Active-Site Residue in the Cytochromecbb3Oxidases†

    Article • Biochemistry, August 2005, American Chemical Society (ACS)

    Todd Martinez

  120. Competitive Decay at Two- and Three-State Conical Intersections in Excited-State Intramolecular Proton Transfer

    Article • Journal of the American Chemical Society, April 2005, American Chemical Society (ACS)

    Todd Martinez

  121. Ab initio equation-of-motion coupled-cluster molecular dynamics with ‘on-the-fly’ diabatization: the doublet-like feature in the photoabsorption spectrum of ethylene

    Article • Chemical Physics Letters, November 2004, Elsevier

    Todd Martinez

  122. Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods

    Article • Chemical Physics, September 2004, Elsevier

    Todd Martinez

  123. A New Approach to Reactive Potentials with Fluctuating Charges:  Quadratic Valence-Bond Model

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Todd Martinez

  124. Conical intersection dynamics in solution: The chromophore of Green Fluorescent Protein

    Article • Faraday Discussions, January 2004, Royal Society of Chemistry

    Todd Martinez

  125. General Discussion

    Article • Faraday Discussions, January 2004, Royal Society of Chemistry

    Todd Martinez

  126. Variable Electronic Coupling in Phenylacetylene Dendrimers:  The Role of Förster, Dexter, and Charge-Transfer Interactions

    Article • The Journal of Physical Chemistry A, January 2004, American Chemical Society (ACS)

    Todd Martinez

  127. Quantum Energy Flow andtrans-Stilbene Photoisomerization:  an Example of a Non-RRKM Reaction†

    Article • The Journal of Physical Chemistry A, December 2003, American Chemical Society (ACS)

    Todd Martinez

  128. Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore

    Article • Journal of the American Chemical Society, October 2003, American Chemical Society (ACS)

    Todd Martinez

  129. Meta-Conjugation and Excited-State Coupling in Phenylacetylene Dendrimers

    Article • Journal of the American Chemical Society, August 2003, American Chemical Society (ACS)

    Todd Martinez

  130. Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene

    Article • Chemical Physics Letters, July 2003, Elsevier

    Todd Martinez

  131. Mechanism and Dynamics of Azobenzene Photoisomerization

    Article • Journal of the American Chemical Society, July 2003, American Chemical Society (ACS)

    Todd Martinez

  132. Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials

    Article • June 2003, American Physical Society (APS)

    Todd Martinez

  133. Conical Intersections in Solution:  A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions

    Article • The Journal of Physical Chemistry A, May 2003, American Chemical Society (ACS)

    Todd Martinez

  134. Ab Initio Study of Cis−Trans Photoisomerization in Stilbene and Ethylene

    Article • The Journal of Physical Chemistry A, February 2003, American Chemical Society (ACS)

    Todd Martinez

  135. Solvation of the Fluoride Anion by Methanol†

    Article • The Journal of Physical Chemistry A, October 2002, American Chemical Society (ACS)

    Todd Martinez

  136. Optimization of Conical Intersections with Floating Occupation Semiempirical Configuration Interaction Wave Functions

    Article • The Journal of Physical Chemistry A, May 2002, American Chemical Society (ACS)

    Todd Martinez

  137. The role of intersection topography in bond selectivity of cis-trans photoisomerization

    Article • Proceedings of the National Academy of Sciences, February 2002, Proceedings of the National Academy of Sciences

    Todd Martinez

  138. Classical Fluctuating Charge Theories:  The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models†

    Article • The Journal of Physical Chemistry A, March 2001, American Chemical Society (ACS)

    Todd Martinez

  139. Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular Dynamics

    Article • The Journal of Physical Chemistry A, June 2000, American Chemical Society (ACS)

    Todd Martinez