All Stories

  1. Prediction challenge: Cyclobutanone photochemistry

    Article • The Journal of Chemical Physics, July 2026, American Institute of Physics

    Professor Mario Barbatti, Todd Martinez

  2. A Recursive Algorithm for Finding Multi-Step Reaction Mechanisms

    Article • July 2026, American Chemical Society (ACS)

    Todd Martinez

  3. Perspective on a challenge: Predicting the photochemistry of cyclobutanone

    Article • The Journal of Chemical Physics, July 2026, American Institute of Physics

    Professor Mario Barbatti, Todd Martinez

  4. First-Principles Analysis of Protonation-Induced Electronic Effects in Tetrakis( p -aminophenyl)porphyrin (TAPP)

    Article • The Journal of Physical Chemistry A, July 2026, American Chemical Society (ACS)

    Todd Martinez

  5. First-Principles Analysis of Protonation-Induced Electronic Effects in Tetrakis(p-aminophenyl)porphyrin (TAPP)

    Article • June 2026, American Chemical Society (ACS)

    Todd Martinez

  6. Probing the Ultrafast Photodynamics of Dihydroazulene with In Silico Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction

    Article • The Journal of Physical Chemistry A, June 2026, American Chemical Society (ACS)

    Todd Martinez

  7. Complete Active Space Self-Consistent Field with GPU-Accelerated Density Fitting

    Article • Journal of Chemical Theory and Computation, March 2026, American Chemical Society (ACS)

    Todd Martinez

  8. Shadow excited state molecular dynamics with the ΔSCF method

    Article • The Journal of Chemical Physics, March 2026, American Institute of Physics

    Todd Martinez

  9. Accelerating CCSD(T) on Graphical Processing Units (GPUs)

    Article • The Journal of Physical Chemistry A, February 2026, American Chemical Society (ACS)

    Todd Martinez

  10. Robust and Automated Force Field Parameterization Using Validation Sets and Active Learning

    Article • Journal of Chemical Theory and Computation, January 2026, American Chemical Society (ACS)

    Todd Martinez

  11. Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory

    Article • Journal of Chemical Theory and Computation, January 2026, American Chemical Society (ACS)

    Todd Martinez

  12. Switching and Quantifying the Single-Molecule Mechanochemical Reactivity of Four-Membered Carbocycle Mechanophores within a Single, Photoswitchable Polymer Strand

    Article • Journal of the American Chemical Society, December 2025, American Chemical Society (ACS)

    Todd Martinez

  13. Accelerating Hartree–Fock and Density Functional Theory Calculations Using Tensor Hypercontraction

    Article • Journal of Chemical Theory and Computation, November 2025, American Chemical Society (ACS)

    Todd Martinez

  14. Locating Ab Initio Transition States via Geodesic Construction on Machine-Learned Potential Energy Surfaces

    Article • Journal of Chemical Theory and Computation, November 2025, American Chemical Society (ACS)

    Todd Martinez

  15. Cascade Mechanochemical Transformation of a Benzobarrelane Polymer

    Article • Journal of the American Chemical Society, October 2025, American Chemical Society (ACS)

    Todd Martinez

  16. Structural dynamics of laser-ionized cis-stilbene studied by ultrafast electron diffraction

    Article • Journal of Physics B Atomic Molecular and Optical Physics, September 2025, Institute of Physics Publishing

    Todd Martinez

  17. Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory

    Article • September 2025, American Chemical Society (ACS)

    Todd Martinez

  18. Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory

    Article • August 2025, American Chemical Society (ACS)

    Todd Martinez

  19. Revisiting iterative molecular mechanics force field parameterization

    Article • July 2025, American Chemical Society (ACS)

    Todd Martinez

  20. Lowering the Scaling of Self-Consistent Field Methods by Combining Tensor Hypercontraction and a Density Difference Ansatz

    Article • The Journal of Physical Chemistry Letters, May 2025, American Chemical Society (ACS)

    Todd Martinez

  21. Ultrafast Events in Electrocyclic Ring-Opening Reactions

    Article • Annual Review of Physical Chemistry, April 2025, Annual Reviews

    Todd Martinez

  22. Conformational ensembles reveal the origins of serine protease catalysis

    Article • Science, February 2025, American Association for the Advancement of Science

    Todd Martinez

  23. Initial Conditions for Excited-State Dynamics in Solvated Systems: A Case Study

    Article • The Journal of Physical Chemistry B, February 2025, American Chemical Society (ACS)

    Todd Martinez

  24. Structure–property relationships for the force-triggered disrotatory ring-opening of cyclobutene

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Todd Martinez

  25. Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory

    Article • Nature Communications, November 2024, Springer Science + Business Media

    Thomas Wolf, Todd Martinez

  26. Fluorination Affects the Force Sensitivity and Nonequilibrium Dynamics of the Mechanochemical Unzipping of Ladderanes

    Article • Journal of the American Chemical Society, November 2024, American Chemical Society (ACS)

    Todd Martinez

  27. 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

  28. Ultrafast Events in Electrocyclic Ring-Opening Reactions

    Article • October 2024, American Chemical Society (ACS)

    Thomas Wolf, Todd Martinez

  29. Attosecond Probing of Coherent Vibrational Dynamics in CBr4

    Article • The Journal of Physical Chemistry A, October 2024, American Chemical Society (ACS)

    Todd Martinez

  30. 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

  31. Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

    Article • Journal of the American Chemical Society, June 2024, American Chemical Society (ACS)

    Todd Martinez

  32. Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

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

    Todd Martinez

  33. QuTree: A tree tensor network package

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

    Todd Martinez

  34. Conformational Ensembles Reveal the Origins of Serine Protease Catalysis

    Article • March 2024, Cold Spring Harbor Laboratory Press

    Todd Martinez

  35. Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

    Article • Journal of Chemical Theory and Computation, February 2024, American Chemical Society (ACS)

    Todd Martinez

  36. Chemical control of excited-state reactivity of the anionic green fluorescent protein chromophore

    Article • Communications Chemistry, February 2024, Springer Science + Business Media

    Todd Martinez

  37. Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State Functions

    Article • Journal of Chemical Theory and Computation, January 2024, American Chemical Society (ACS)

    Todd Martinez

  38. Photo-induced structural dynamics of o-nitrophenol by ultrafast electron diffraction

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Todd Martinez

  39. Mechanochemistry of Pterodactylane

    Article • Journal of the American Chemical Society, December 2023, American Chemical Society (ACS)

    Todd Martinez

  40. Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

    Article • The Journal of Physical Chemistry A, December 2023, American Chemical Society (ACS)

    Todd Martinez

  41. Simulation-guided engineering of split GFPs with efficient β-strand photodissociation

    Article • Nature Communications, November 2023, Springer Science + Business Media

    Todd Martinez

  42. Efficient Acceleration of Reaction Discovery in the Ab Initio Nanoreactor: Phenyl Radical Oxidation Chemistry

    Article • The Journal of Physical Chemistry A, November 2023, American Chemical Society (ACS)

    Todd Martinez

  43. Sparse adaptive basis set methods for solution of the time dependent Schrodinger equation

    Article • Molecular Physics, October 2023, Taylor & Francis

    Todd Martinez

  44. Femtosecond Electronic and Hydrogen Structural Dynamics in Ammonia Imaged with Ultrafast Electron Diffraction

    Article • Physical Review Letters, October 2023, American Physical Society (APS)

    Todd Martinez

  45. 1b1 splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation

    Article • September 2023, Springer Science + Business Media

    Todd Martinez

  46. Photo-actuators via epitaxial growth of microcrystal arrays in polymer membranes

    Article • Nature Materials, July 2023, Springer Science + Business Media

    Todd Martinez

  47. Geometric phase in coupled cluster theory

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

    Todd Martinez

  48. Rehybridization dynamics into the pericyclic minimum of an electrocyclic reaction imaged in real-time

    Article • Nature Communications, May 2023, Springer Science + Business Media

    Thomas Wolf, Todd Martinez

  49. Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning

    Article • Journal of Chemical Theory and Computation, May 2023, American Chemical Society (ACS)

    Todd Martinez

  50. Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing

    Article • Annual Review of Physical Chemistry, April 2023, Annual Reviews

    Todd Martinez

  51. A Nitrogen Out-of-Plane (NOOP) Mechanism for Imine-Based Light-Driven Molecular Motors

    Article • Journal of the American Chemical Society, March 2023, American Chemical Society (ACS)

    Todd Martinez

  52. SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

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

    Todd Martinez

  53. 2021 JCP Emerging Investigator Special Collection

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

    Todd Martinez

  54. TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client–server model

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

    Todd Martinez

  55. First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Todd Martinez

  56. Enhanced Sampling Aided Design of Molecular Photoswitches

    Article • Journal of the American Chemical Society, October 2022, American Chemical Society (ACS)

    Todd Martinez

  57. Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language

    Article • Journal of Chemical Theory and Computation, October 2022, American Chemical Society (ACS)

    Todd Martinez

  58. Steric and Electronic Origins of Fluorescence in GFP and GFP-like Proteins

    Article • Journal of the American Chemical Society, July 2022, American Chemical Society (ACS)

    Todd Martinez

  59. A multi-stage single photochrome system for controlled photoswitching responses

    Article • Nature Chemistry, June 2022, Springer Science + Business Media

    Todd Martinez

  60. InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics

    Article • Journal of Chemical Theory and Computation, June 2022, American Chemical Society (ACS)

    Todd Martinez

  61. Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry

    Article • The Journal of Chemical Physics, May 2022, American Institute of Physics

    Todd Martinez

  62. Chiral photochemistry of achiral molecules

    Article • Nature Communications, April 2022, Springer Science + Business Media

    Todd Martinez

  63. Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes

    Article • The Journal of Chemical Physics, February 2022, American Institute of Physics

    Todd Martinez

  64. Bringing Chemical Structures to Life with Augmented Reality, Machine Learning and Quantum Chemistry

    Article • January 2022, Springer Science + Business Media

    Todd Martinez

  65. Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Todd Martinez

  66. Internal conversion of the anionic GFP chromophore: in and out of the I-twisted S 1 /S 0 conical intersection seam

    Article • Chemical Science, January 2022, Royal Society of Chemistry

    Todd Martinez

  67. 2020 JCP Emerging Investigator Special Collection

    Article • The Journal of Chemical Physics, December 2021, American Institute of Physics

    Todd Martinez

  68. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

    Article • The Journal of Chemical Physics, November 2021, American Institute of Physics

    Todd Martinez

  69. GPU acceleration of rank-reduced coupled-cluster singles and doubles

    Article • The Journal of Chemical Physics, November 2021, American Institute of Physics

    Todd Martinez

  70. In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor–Acceptor Stenhouse Adducts

    Article • Journal of the American Chemical Society, November 2021, American Chemical Society (ACS)

    Todd Martinez

  71. Proton Transfer from a Photoacid to a Water Wire: First Principles Simulations and Fast Fluorescence Spectroscopy

    Article • The Journal of Physical Chemistry B, November 2021, American Chemical Society (ACS)

    Todd Martinez

  72. InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

    Article • Journal of Chemical Education, October 2021, American Chemical Society (ACS)

    Todd Martinez

  73. 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

    Article • Journal of Chemical Theory and Computation, October 2021, American Chemical Society (ACS)

    Todd Martinez

  74. Chiral Photochemistry of Achiral Molecules: The Emblematic Case of Stilbene and Stiff-Stilbene

    Article • October 2021, Springer Science + Business Media

    Todd Martinez

  75. Direct observation of ultrafast hydrogen bond strengthening in liquid water

    Article • Nature, August 2021, Springer Science + Business Media

    Thomas Wolf, Todd Martinez

  76. Understanding the Mechanochemistry of Ladder-Type Cyclobutane Mechanophores by Single Molecule Force Spectroscopy

    Article • Journal of the American Chemical Society, July 2021, American Chemical Society (ACS)

    Todd Martinez

  77. A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods

    Article • The Journal of Chemical Physics, July 2021, American Institute of Physics

    Todd Martinez

  78. Flyby reaction trajectories: Chemical dynamics under extrinsic force

    Article • Science, July 2021, American Association for the Advancement of Science

    Todd Martinez

  79. Chemical physics software

    Article • The Journal of Chemical Physics, July 2021, American Institute of Physics

    Todd Martinez

  80. Unmasking the cis-Stilbene Phantom State via Vacuum Ultraviolet Time-Resolved Photoelectron Spectroscopy and Ab Initio Multiple Spawning

    Article • The Journal of Physical Chemistry Letters, July 2021, American Chemical Society (ACS)

    Todd Martinez

  81. InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

    Article • May 2021, American Chemical Society (ACS)

    Todd Martinez

  82. Internal Conversion of the Anionic GFP Chromophore: In and Out of the I-twisted S1/S0 Conical Intersection Seam

    Article • May 2021, American Chemical Society (ACS)

    Todd Martinez

  83. Resolving the Ultrafast Dynamics of the Anionic Green Fluorescent Protein Chromophore in Water

    Article • May 2021, American Chemical Society (ACS)

    Todd Martinez

  84. Electrostatic Control of Photoisomerization in Channelrhodopsin 2

    Article • Journal of the American Chemical Society, April 2021, American Chemical Society (ACS)

    Todd Martinez

  85. Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Todd Martinez

  86. Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Todd Martinez

  87. ChemPix: Automated Recognition of Hand-drawn Hydrocarbon Structures Using Deep Learning

    Article • March 2021, American Chemical Society (ACS)

    Todd Martinez

  88. Substituent Effects in Mechanochemical Allowed and Forbidden Cyclobutene Ring-Opening Reactions

    Article • Journal of the American Chemical Society, March 2021, American Chemical Society (ACS)

    Todd Martinez

  89. Parallel molecular mechanisms for enzyme temperature adaptation

    Article • Science, March 2021, American Association for the Advancement of Science

    Todd Martinez

  90. A Tribute to Emily A. Carter

    Article • The Journal of Physical Chemistry A, March 2021, American Chemical Society (ACS)

    Todd Martinez

  91. A Tribute to Emily A. Carter

    Article • The Journal of Physical Chemistry C, March 2021, American Chemical Society (ACS)

    Todd Martinez

  92. Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model

    Article • The Journal of Physical Chemistry A, February 2021, American Chemical Society (ACS)

    Todd Martinez

  93. Voice-controlled quantum chemistry

    Article • Nature Computational Science, January 2021, Springer Science + Business Media

    Todd Martinez

  94. Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

    Article • The Journal of Chemical Physics, January 2021, American Institute of Physics

    Todd Martinez

  95. Transient resonant Auger–Meitner spectra of photoexcited thymine

    Article • Faraday Discussions, January 2021, Royal Society of Chemistry

    Thomas Wolf, Todd Martinez

  96. Resolving the ultrafast dynamics of the anionic green fluorescent protein chromophore in water

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Todd Martinez

  97. ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Todd Martinez

  98. The non-adiabatic nanoreactor: towards the automated discovery of photochemistry

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Todd Martinez

  99. Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States

    Article • Journal of the American Chemical Society, November 2020, American Chemical Society (ACS)

    Todd Martinez

  100. An ab initio exciton model for singlet fission

    Article • The Journal of Chemical Physics, November 2020, American Institute of Physics

    Todd Martinez

  101. Reduced Scaling Formulation of CASPT2 Analytical Gradients Using the Supporting Subspace Method

    Article • October 2020, American Chemical Society (ACS)

    Todd Martinez

  102. The Mechanics of the Bicycle Pedal Photoisomerization in Crystalline cis,cis-1,4-Diphenyl-1,3-butadiene

    Article • The Journal of Physical Chemistry A, October 2020, American Chemical Society (ACS)

    Todd Martinez

  103. ChemVox: Voice-Controlled Quantum Chemistry

    Article • October 2020, American Chemical Society (ACS)

    Todd Martinez

  104. An Automatic Differentiation and Diagrammatic Notation Approach for Developing Analytical Gradients of Tensor Hyper-Contracted Electronic Structure Methods

    Article • September 2020, American Chemical Society (ACS)

    Todd Martinez

  105. JCP Emerging Investigator Special Collection 2019

    Article • The Journal of Chemical Physics, September 2020, American Institute of Physics

    Todd Martinez

  106. Intermolecular vibrations mediate ultrafast singlet fission

    Article • Science Advances, September 2020, American Association for the Advancement of Science

    Todd Martinez

  107. Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor–Acceptor Stenhouse Adducts

    Article • The Journal of Physical Chemistry Letters, August 2020, American Chemical Society (ACS)

    Todd Martinez

  108. Electronic structure software

    Article • The Journal of Chemical Physics, August 2020, American Institute of Physics

    Todd Martinez

  109. Proton Transfer Dynamics in the Aprotic Proton Accepting Solvent 1-Methylimidazole

    Article • The Journal of Physical Chemistry B, August 2020, American Chemical Society (ACS)

    Todd Martinez

  110. A multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines

    Article • The Journal of Chemical Physics, August 2020, American Institute of Physics

    Todd Martinez

  111. Ab Initio Nonadiabatic Molecular Dynamics with Hole–Hole Tamm–Dancoff Approximated Density Functional Theory

    Article • Journal of Chemical Theory and Computation, August 2020, American Chemical Society (ACS)

    Todd Martinez

  112. TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, July 2020, Wiley

    Todd Martinez

  113. PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics

    Article • Journal of Chemical Theory and Computation, July 2020, American Chemical Society (ACS)

    Todd Martinez

  114. Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    Todd Martinez

  115. Strong, Nonresonant Radiation Enhances Cis–Trans Photoisomerization of Stilbene in Solution

    Article • The Journal of Physical Chemistry A, June 2020, American Chemical Society (ACS)

    Todd Martinez

  116. SSAIMS—Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics

    Article • The Journal of Physical Chemistry A, June 2020, American Chemical Society (ACS)

    Todd Martinez

  117. Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Todd Martinez

  118. Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures

    Article • Journal of Chemical Theory and Computation, June 2020, American Chemical Society (ACS)

    Todd Martinez

  119. Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory: A Highly Efficient Electronic Structure Method Incorporating Dynamic and Static Correlation

    Article • June 2020, American Chemical Society (ACS)

    Todd Martinez

  120. TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Todd Martinez

  121. Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction

    Article • Science, May 2020, American Association for the Advancement of Science

    Thomas Wolf, Todd Martinez

  122. Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning

    Article • The Journal of Physical Chemistry B, May 2020, American Chemical Society (ACS)

    Todd Martinez

  123. Strictly non-adiabatic quantum control of the acetylene dication using an infrared field

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Todd Martinez

  124. Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Todd Martinez

  125. TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

    Article • Journal of Chemical Information and Modeling, April 2020, American Chemical Society (ACS)

    Todd Martinez

  126. Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy

    Article • February 2020, American Chemical Society (ACS)

    Todd Martinez

  127. Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory: A Highly Efficient Electronic Structure Method Incorporating Dynamic and Static Correlation

    Article • February 2020, American Chemical Society (ACS)

    Todd Martinez

  128. Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction

    Article • Journal of Chemical Theory and Computation, January 2020, American Chemical Society (ACS)

    Todd Martinez

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

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

    Todd Martinez

  130. Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy

    Article • Chemical Science, January 2020, Royal Society of Chemistry

    Todd Martinez

  131. 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

  132. 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

  133. 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

  134. Computational Discovery of the Origins of Life

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

    Todd Martinez

  135. 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

  136. 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

  137. Diffractive imaging of dissociation and ground-state dynamics in a complex molecule

    Article • Physical Review A, August 2019, American Physical Society (APS)

    Thomas Wolf, Todd Martinez

  138. Reaction Dynamics of Cyanohydrins with Hydrosulfide in Water

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

    Todd Martinez

  139. 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

  140. 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

  141. Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver

    Article • Physical Review Letters, June 2019, American Physical Society (APS)

    Todd Martinez

  142. Electrostatic Influence on Photoisomerization in Bacteriorhodopsin and Halorhodopsin

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

    Todd Martinez

  143. 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

  144. 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

  145. 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

  146. Geodesic interpolation for reaction pathways

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

    Todd Martinez

  147. 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

  148. 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

  149. 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

  150. 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

  151. 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

  152. 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

  153. Imaging the ring opening reaction of 1,3-cyclohexadiene with MeV ultrafast electron diffraction

    Article • EPJ Web of Conferences, January 2019, EDP Sciences

    Mr. Haiwang Yong, Todd Martinez

  154. 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

  155. Photoannealing of Merocyanine Aggregates

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

    Todd Martinez

  156. 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

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

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

    Todd Martinez

  158. 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

  159. Imaging CF3I conical intersection and photodissociation dynamics with ultrafast electron diffraction

    Article • Science, July 2018, American Association for the Advancement of Science

    Thomas Wolf, Todd Martinez

  160. 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

  161. 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

  162. 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

  163. Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

    Article • Physical Review A, March 2018, American Physical Society (APS)

    Todd Martinez

  164. Ab Initio Nonadiabatic Quantum Molecular Dynamics

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

    Todd Martinez

  165. 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

  166. 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

  167. 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

  168. Crossing conditions in coupled cluster theory

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

    Todd Martinez

  169. 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

  170. 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

  171. 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

  172. Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene

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

    Todd Martinez

  173. 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

  174. 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

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

    Article • Applied Sciences, July 2017, MDPI AG

    Todd Martinez, Thomas Wolf

  176. 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

  177. 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

  178. 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

  179. Ab Initio Reactive Computer Aided Molecular Design

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

    Todd Martinez

  180. 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

  181. 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

  182. 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

  183. 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

  184. 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

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

    Article • Angewandte Chemie, October 2016, Wiley

    Todd Martinez

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

    Article • Angewandte Chemie, October 2016, Wiley

    Todd Martinez

  187. Pressure-Induced Neutral-to-Ionic Transition in an Amorphous Organic Material

    Article • Chemistry of Materials, September 2016, American Chemical Society (ACS)

    Todd Martinez

  188. Molecular Origin of Mechanical Sensitivity of the Reaction Rate in Anthracene Cyclophane Isomerization Reveals Structural Motifs for Rational Design of Mechanophores

    Article • The Journal of Physical Chemistry C, August 2016, American Chemical Society (ACS)

    Todd Martinez

  189. Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness

    Article • The Journal of Physical Chemistry A, July 2016, American Chemical Society (ACS)

    Todd Martinez

  190. 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

  191. GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3

    Article • The Journal of Physical Chemistry Letters, June 2016, American Chemical Society (ACS)

    Todd Martinez

  192. “Balancing” the Block Davidson–Liu Algorithm

    Article • Journal of Chemical Theory and Computation, June 2016, American Chemical Society (ACS)

    Todd Martinez

  193. Correction to “Toward Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable GPU-Accelerated Exciton Framework

    Article • Accounts of Chemical Research, June 2016, American Chemical Society (ACS)

    Todd Martinez

  194. 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

  195. 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

  196. 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

  197. Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Modeltrans-Protonated Schiff Base

    Article • The Journal of Physical Chemistry B, March 2016, American Chemical Society (ACS)

    Professor JIAN LIU, Todd Martinez

  198. Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

    Article • Journal of Chemical Theory and Computation, January 2016, American Chemical Society (ACS)

    Todd Martinez

  199. Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Todd Martinez

  200. Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients

    Article • Journal of Chemical Theory and Computation, December 2015, American Chemical Society (ACS)

    Todd Martinez

  201. 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

    Article • The Journal of Chemical Physics, October 2015, American Institute of Physics

    Todd Martinez

  202. Ab InitioInteractive Molecular Dynamics on Graphical Processing Units (GPUs)

    Article • Journal of Chemical Theory and Computation, September 2015, American Chemical Society (ACS)

    Todd Martinez

  203. Catch and Release: Orbital Symmetry Guided Reaction Dynamics from a Freed “Tension Trapped Transition State”

    Article • The Journal of Organic Chemistry, September 2015, American Chemical Society (ACS)

    Todd Martinez

  204. Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces

    Article • The Journal of Chemical Physics, September 2015, American Institute of Physics

    Todd Martinez

  205. Ultrafast isomerization initiated by X-ray core ionization

    Article • Nature Communications, September 2015, Springer Science + Business Media

    Todd Martinez

  206. Ab initiomultiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections

    Article • Journal of Physics B Atomic Molecular and Optical Physics, July 2015, Institute of Physics Publishing

    Todd Martinez

  207. Efficient implementation of effective core potential integrals and gradients on graphical processing units

    Article • The Journal of Chemical Physics, July 2015, American Institute of Physics

    Todd Martinez

  208. Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units

    Article • The Journal of Chemical Physics, July 2015, American Institute of Physics

    Todd Martinez

  209. Origin of the Individual Basicity of Corrole NH-Tautomers: A Quantum Chemical Study on Molecular Structure and Dynamics, Kinetics, and Thermodynamics

    Article • The Journal of Physical Chemistry A, July 2015, American Chemical Society (ACS)

    Professor Wouter Maes, Todd Martinez

  210. Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

    Article • Journal of Chemical Theory and Computation, June 2015, American Chemical Society (ACS)

    Todd Martinez

  211. Tensor Hypercontraction Second-Order Møller–Plesset Perturbation Theory: Grid Optimization and Reaction Energies

    Article • Journal of Chemical Theory and Computation, June 2015, American Chemical Society (ACS)

    Todd Martinez

  212. Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction

    Article • Proceedings of the National Academy of Sciences, June 2015, Proceedings of the National Academy of Sciences

    Todd Martinez

  213. An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

    Article • The Journal of Chemical Physics, June 2015, American Institute of Physics

    Todd Martinez

  214. Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability

    Article • Journal of the American Chemical Society, April 2015, American Chemical Society (ACS)

    Todd Martinez

  215. How Does Peripheral Functionalization of Ruthenium(II)–Terpyridine Complexes Affect Spatial Charge Redistribution after Photoexcitation at the Franck–Condon Point?

    Article • ChemPhysChem, April 2015, Wiley

    Todd Martinez

  216. Inducing and quantifying forbidden reactivity with single-molecule polymer mechanochemistry

    Article • Nature Chemistry, February 2015, Springer Science + Business Media

    Todd Martinez

  217. Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Todd Martinez

  218. Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Wouter Maes, Todd Martinez

  219. Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay oftrans-Azomethane

    Article • The Journal of Physical Chemistry A, November 2014, American Chemical Society (ACS)

    Todd Martinez

  220. Discovering chemistry with an ab initio nanoreactor

    Article • Nature Chemistry, November 2014, Springer Science + Business Media

    Todd Martinez

  221. A Remote Stereochemical Lever Arm Effect in Polymer Mechanochemistry

    Article • Journal of the American Chemical Society, October 2014, American Chemical Society (ACS)

    Todd Martinez

  222. Direct QM/MM Excited-State Dynamics of Retinal Protonated Schiff Base in Isolation and Methanol Solution

    Article • The Journal of Physical Chemistry B, September 2014, American Chemical Society (ACS)

    Todd Martinez

  223. Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework

    Article • Accounts of Chemical Research, September 2014, American Chemical Society (ACS)

    Todd Martinez

  224. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

    Article • The Journal of Chemical Physics, August 2014, American Institute of Physics

    Todd Martinez

  225. Direct QM/MM simulation of photoexcitation dynamics in bacteriorhodopsin and halorhodopsin

    Article • Chemical Physics Letters, August 2014, Elsevier

    Todd Martinez

  226. Ultrafast X-ray Auger probing of photoexcited molecular dynamics

    Article • Nature Communications, June 2014, Springer Science + Business Media

    Todd Martinez

  227. Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning

    Article • Theoretical Chemistry Accounts, June 2014, Springer Science + Business Media

    Todd Martinez

  228. Building Force Fields: An Automatic, Systematic, and Reproducible Approach

    Article • The Journal of Physical Chemistry Letters, May 2014, American Chemical Society (ACS)

    Todd Martinez

  229. Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

    Article • The Journal of Chemical Physics, May 2014, American Institute of Physics

    Todd Martinez

  230. Steric and electronic contributions to the core reactivity of monoprotonated 5-phenylporphyrin: A DFT study

    Article • Chemical Physics Letters, May 2014, Elsevier

    Todd Martinez

  231. Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer

    Article • Nature Chemistry, April 2014, Springer Science + Business Media

    Todd Martinez

  232. Photochemical Dynamics of Ethylene Cation C2H4+

    Article • The Journal of Physical Chemistry Letters, April 2014, American Chemical Society (ACS)

    Todd Martinez

  233. Multiple time step integrators in ab initio molecular dynamics

    Article • The Journal of Chemical Physics, February 2014, American Institute of Physics

    Todd Martinez

  234. Axis-dependence of molecular high harmonic emission in three dimensions

    Article • Nature Communications, February 2014, Springer Science + Business Media

    Todd Martinez

  235. Modeling mechanophore activation within a viscous rubbery network

    Article • Journal of the Mechanics and Physics of Solids, February 2014, Elsevier

    Todd Martinez

  236. Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Todd Martinez

  237. Systematic Improvement on the Classical Molecular Model of Water

    Article • Biophysical Journal, January 2014, Elsevier

    Todd Martinez

  238. Enhancement of strong-field multiple ionization in the vicinity of the conical intersection in 1,3-cyclohexadiene ring opening

    Article • The Journal of Chemical Physics, November 2013, American Institute of Physics

    Todd Martinez

  239. The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

    Article • The Journal of Physical Chemistry B, October 2013, American Chemical Society (ACS)

    Todd Martinez

  240. Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-RangeN-Body Potentials in Many-Body Quantum...

    Article • Physical Review Letters, September 2013, American Physical Society (APS)

    Todd Martinez

  241. Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time

    Article • The Journal of Physical Chemistry B, September 2013, American Chemical Society (ACS)

    Todd Martinez

  242. Systematic Improvement of a Classical Molecular Model of Water

    Article • The Journal of Physical Chemistry B, August 2013, American Chemical Society (ACS)

    Todd Martinez

  243. Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

    Article • The Journal of Chemical Physics, July 2013, American Institute of Physics

    Todd Martinez

  244. Modeling mechanophore activation within a crosslinked glassy matrix

    Article • Journal of Applied Physics, July 2013, American Institute of Physics

    Todd Martinez

  245. Discrete variable representation in electronic structure theory: Quadrature grids for least-squares tensor hypercontraction

    Article • The Journal of Chemical Physics, May 2013, American Institute of Physics

    Todd Martinez

  246. Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2

    Article • The Journal of Chemical Physics, March 2013, American Institute of Physics

    Todd Martinez

  247. Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band Method

    Article • Journal of Chemical Theory and Computation, January 2013, American Chemical Society (ACS)

    Todd Martinez

  248. Probing nucleobase photoprotection with soft x-rays

    Article • EPJ Web of Conferences, January 2013, EDP Sciences

    Todd Martinez

  249. Tensor hypercontraction. II. Least-squares renormalization

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

    Todd Martinez

  250. Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions

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

    Todd Martinez

  251. Generating Efficient Quantum Chemistry Codes for Novel Architectures

    Article • Journal of Chemical Theory and Computation, November 2012, American Chemical Society (ACS)

    Todd Martinez

  252. Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Todd Martinez

  253. Ab Initio Quantum Chemistry for Protein Structures

    Article • The Journal of Physical Chemistry B, October 2012, American Chemical Society (ACS)

    Todd Martinez

  254. Nonlinear dimensionality reduction for nonadiabatic dynamics: The influence of conical intersection topography on population transfer rates

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

    Todd Martinez

  255. Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

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

    Todd Martinez

  256. Transient X-Ray Fragmentation: Probing a Prototypical Photoinduced Ring Opening

    Article • Physical Review Letters, June 2012, American Physical Society (APS)

    Todd Martinez

  257. 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

  258. 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

  259. Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes

    Article • Faraday Discussions, January 2012, Royal Society of Chemistry

    Todd Martinez

  260. 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

  261. 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

  262. 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

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

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

    Todd Martinez

  264. 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

  265. 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

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

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

    Todd Martinez

  267. Conformationally selective photodissociation dynamics of propanal cation

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

    Todd Martinez

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

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

    Todd Martinez

  269. Trapping a Diradical Transition State by Mechanochemical Polymer Extension

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

    Todd Martinez

  270. 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

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

    Article • Chemical Physics, May 2010, Elsevier

    Todd Martinez

  272. Masked Cyanoacrylates Unveiled by Mechanical Force

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

    Todd Martinez

  273. 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

  274. 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

  275. 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

  276. 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

  277. 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

  278. 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

  279. 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

  280. 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

  281. 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

  282. 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

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

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

    Todd Martinez

  284. 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

  285. 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

  286. 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

  287. 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

  288. 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

  289. Nonclassical Phase Space Jumps and Optimal Spawning

    Article • January 2009, Springer Science + Business Media

    Todd Martinez

  290. The Dissociation Catastrophe in Fluctuating-Charge Models and its Implications for the Concept of Atomic Electronegativity

    Article • January 2009, Springer Science + Business Media

    Todd Martinez

  291. 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

  292. 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

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

    Article • ChemPhysChem, December 2008, Wiley

    Todd Martinez

  294. 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

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

    Article • Chemical Physics Letters, July 2008, Elsevier

    Todd Martinez

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

    Article • Chemical Physics, May 2008, Elsevier

    Todd Martinez

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

    Article • Chemical Physics, May 2008, Elsevier

    Todd Martinez

  298. Pseudospectral time-dependent density functional theory

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

    Todd Martinez

  299. 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

  300. 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

  301. 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

  302. 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

  303. 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

  304. 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

  305. 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

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

    Article • Chemical Physics Letters, July 2007, Elsevier

    Todd Martinez

  307. 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

  308. Isomerization Through Conical Intersections

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

    Todd Martinez

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

    Article • Chemical Physics Letters, May 2007, Elsevier

    Todd Martinez

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

    Article • Chemical Physics Letters, April 2007, Elsevier

    Todd Martinez

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

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

    Todd Martinez

  312. 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

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

    Article • Molecular Physics, March 2006, Taylor & Francis

    Todd Martinez

  314. 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

  315. 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

  316. 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

  317. 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

  318. 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

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

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

    Todd Martinez

  320. 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

  321. 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

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

    Article • Chemical Physics, September 2004, Elsevier

    Todd Martinez

  323. 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

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

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

    Todd Martinez

  325. General Discussion

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

    Todd Martinez

  326. 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

  327. 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

  328. 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

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

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

    Todd Martinez

  330. 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

  331. Mechanism and Dynamics of Azobenzene Photoisomerization

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

    Todd Martinez

  332. 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

  333. 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

  334. 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

  335. Solvation of the Fluoride Anion by Methanol†

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

    Todd Martinez

  336. 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

  337. 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

  338. 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

  339. 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