List of works - Todd Martinez

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

scientific article published in April 2004

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

scientific article published in July 2007

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

scientific article

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

scientific article published on 01 January 2010

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

scientific article published on 01 August 2020

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

scientific article published on 27 August 2009

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

scientific article published in December 2011

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

scientific article published in December 2008

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

scientific article published on 31 January 2019

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

scientific article published in November 2007

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

scientific article published on 15 December 2016

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

scientific article published in June 2000

Ab Initio Nonadiabatic Quantum Molecular Dynamics.

scientific article published on 21 February 2018

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

scientific article published on 3 December 2018

Ab Initio Reactive Computer Aided Molecular Design

scientific article published in March 2017

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

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

scientific article published in November 2004

Ab initio excited-state dynamics of the photoactive yellow protein chromophore

scientific article published in October 2003

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

scientific article published on 21 June 2010

Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine.

scientific article published on 9 August 2007

Ab initio molecular dynamics of excited-state intramolecular proton transfer around a three-state conical intersection in malonaldehyde

scientific article published in January 2006

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

scientific article published in July 2003

Ab initio multiple spawning dynamics of excited butadiene: role of charge transfer

scientific article published in November 2009

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

scientific article published in February 2008

Ab initio multiple spawning dynamics using multi-state second-order perturbation theory

scientific article published in December 2009

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

scientific article published on 25 October 2017

An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics.

scientific article published in April 2009

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

scientific article published on 15 June 2017

An ab initio exciton model for singlet fission

scientific article published on 01 November 2020

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

scientific article published in July 2017

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

scientific article published in October 2017

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

scientific article published on May 2016

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

scientific article published in January 2017

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

scientific article published on 21 April 2017

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

scientific article published on 18 December 2015

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

scientific article published on 16 May 2014

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

scientific article published on 17 March 2017

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

scientific article published on 7 July 2011

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

scientific article published on 28 July 2009

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

scientific article published in January 2021

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

scientific article published in March 2001

Comment on "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure" [J. Chem. Phys. 143, 064103 (2015)].

scientific article published in July 2016

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

scientific article published in April 2016

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

scientific article published in March 2016

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

scientific article published in November 2016

Comparative genomics and site-directed mutagenesis support the existence of only one input channel for protons in the C-family (cbb3 oxidase) of heme-copper oxygen reductases

scientific article published on 4 September 2007

Competitive decay at two- and three-state conical intersections in excited-state intramolecular proton transfer

scientific article published in April 2005

Computational Discovery of the Origins of Life

scientific article published on 17 September 2019

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

scientific article published in Science

Conformationally selective photodissociation dynamics of propanal cation.

scientific article

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

scientific article published in May 2003

Conical intersection dynamics in solution: the chromophore of Green Fluorescent Protein

scientific article published in January 2004

Control of 1,3-cyclohexadiene photoisomerization using light-induced conical intersections

scientific article published in December 2011

Crossing conditions in coupled cluster theory

scientific article published in October 2017

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

scientific article published in August 2017

Discovering chemistry with an ab initio nanoreactor

scientific article

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

scientific article published on 16 July 2019

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

scientific article published on 23 March 2011

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

scientific article published on 14 February 2020

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

scientific article published on 3 June 2003

Electronic structure software

scientific article published on 01 August 2020

Electrostatic Influence on Photoisomerization in Bacteriorhodopsin and Halorhodopsin

scientific article published on 31 May 2019

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

scientific article published in July 2008

Erratum: Corrigendum: Discovering chemistry with an ab initio nanoreactor

scientific article published on 17 December 2014

Evolutionary migration of a post-translationally modified active-site residue in the proton-pumping heme-copper oxygen reductases

scientific article published on 19 December 2006

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

scientific article published on 28 April 2018

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

scientific article

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

scientific article published on 12 May 2011

Excited-state dynamics of cytosine reveal multiple intrinsic subpicosecond pathways

scientific article

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

scientific article published on 11 October 2018

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

scientific article published on 01 April 2020

First principles dynamics and minimum energy pathways for mechanochemical ring opening of cyclobutene

scientific article

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

scientific article published on 04 November 2019

Force-induced activation of covalent bonds in mechanoresponsive polymeric materials

scientific article

Geodesic interpolation for reaction pathways

scientific article published on 01 April 2019

Graphical Processing Units for Quantum Chemistry

scholarly article by Ivan S. Ufimtsev et al published November 2008 in Computing in Science and Engineering

Helix switching of a key active-site residue in the cytochrome cbb3 oxidases

scientific article published in August 2005

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

scientific article published on 01 July 2020

I<scp>ntera</scp>C<scp>hem</scp>: Exploring Excited States in Virtual Reality with <i>Ab Initio</i> Interactive Molecular Dynamics

scientific article published on 01 June 2022

Imaging CF3I conical intersection and photodissociation dynamics with ultrafast electron diffraction

scientific article published on 01 July 2018

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

scientific article published in May 2008

Insights for light-driven molecular devices from ab initio multiple spawning excited-state dynamics of organic and biological chromophores.

scientific article published in February 2006

Intermolecular vibrations mediate ultrafast singlet fission

scientific article published on 18 September 2020

Isomerization through conical intersections

scientific article published on January 2007

JCP Emerging Investigator Special Collection 2019

scientific article published on 01 September 2020

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

scientific article published on 11 June 2018

Masked cyanoacrylates unveiled by mechanical force

scientific article published in April 2010

Mechanism and dynamics of azobenzene photoisomerization

scientific article published in July 2003

Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene.

scientific article published in August 2017

Meta-conjugation and excited-state coupling in phenylacetylene dendrimers

scientific article published in August 2003

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

scientific article published on 28 February 2006

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

scientific article published on 24 January 2019

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

scientific article published on 23 November 2020

Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2

scientific article published on 16 May 2019

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

scientific article published on 31 July 2019

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

scholarly article

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

scientific article published in July 2017

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

scientific article published on 01 May 2019

On the extent and connectivity of conical intersection seams and the effects of three-state intersections

scientific article

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

scientific article published on 4 June 2007

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

scientific article published in May 2010

Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2).

scientific article

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

scientific article published on 31 May 2019

Photo-protection/photo-damage in natural systems: general discussion

scientific article published on 01 July 2019

Photoannealing of Merocyanine Aggregates

scientific article published on 30 November 2018

Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics

scientific article

Photovoltaics and bio-inspired light harvesting: general discussion

scientific article published on 01 July 2019

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

scientific article published on 26 September 2017

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

scientific article published on 09 October 2021

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption.

scientific article

Protonic gating of excited-state twisting and charge localization in GFP chromophores: a mechanistic hypothesis for reversible photoswitching

scientific article published in February 2010

Pseudospectral time-dependent density functional theory.

scientific article published in March 2008

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

scientific article published on 08 September 2020

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

scientific article published in April 2007

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

scientific article published in February 2008

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

scientific article published on 10 November 2009

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

scholarly article by Ivan S. Ufimtsev & Todd Martinez published 14 April 2009 in Journal of Chemical Theory and Computation

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

scientific article (publication date: 13 October 2009)

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

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

scientific article published on 01 April 2019

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

scientific article published on 01 October 2019

Reaction Dynamics of Cyanohydrins with Hydrosulfide in Water

scientific article published on 09 August 2019

Reactive Cross-Talk between Adjacent Tension-Trapped Transition States

scientific article published on 16 March 2011

Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction

scientific article published on 28 July 2018

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

scientific article published on 01 June 2020

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

scientific article published on 01 January 2021

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

scientific article published on 05 December 2019

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

scientific article published in April 2009

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

scientific article published on 26 October 2016

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

scientific article published on 26 October 2016

Role of Rydberg states in the photochemical dynamics of ethylene.

scientific article published on 25 January 2012

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

scientific article published in December 2016

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

scientific article published in December 2005

Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction

scientific article

Solvation of the Fluoride Anion by Methanol†

scientific article published in October 2002

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

scientific article published on 5 June 2014

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

scientific article published on 01 May 2020

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

scientific article published on 27 July 2018

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

scientific article published on 29 January 2019

Substituent effects on dynamics at conical intersections: alpha,beta-enones

scientific article published on 7 November 2007

Systematic improvement of a classical molecular model of water

scientific article published on 14 August 2013

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

scientific article published on 01 June 2020

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

scientific article published on 16 October 2020

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

scientific article published on 3 November 2017

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

scientific article published on 25 July 2017

The cascade unzipping of ladderane reveals dynamic effects in mechanochemistry

scientific article published on 06 January 2020

The photochemical ring-opening of 1,3-cyclohexadiene imaged by ultrafast electron diffraction

scientific article published on 15 April 2019

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

scientific article published in February 2002

The vibrationally adiabatic torsional potential energy surface of trans-stilbene

article

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

scientific article published in 2011

Trapping a diradical transition state by mechanochemical polymer extension

scientific article

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

scientific article published in June 2011

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

scientific article published in March 2012

Ultrafast isomerization in acetylene dication after carbon K-shell ionization

scientific article published on 6 September 2017

Using meta conjugation to enhance charge separation versus charge recombination in phenylacetylene donor-bridge-acceptor complexes

scientific article published in November 2005

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

scientific article published in January 2004

Variational geminal-augmented multireference self-consistent field theory: two-electron systems

scientific article published in February 2010

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

scientific article published on 17 May 2017

List of works by Todd Martinez

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

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

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

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

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

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

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

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

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

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

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

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

Ab Initio Nonadiabatic Quantum Molecular Dynamics.

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

Ab Initio Reactive Computer Aided Molecular Design

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

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

Ab initio excited-state dynamics of the photoactive yellow protein chromophore

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

Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine.

Ab initio molecular dynamics of excited-state intramolecular proton transfer around a three-state conical intersection in malonaldehyde

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

Ab initio multiple spawning dynamics of excited butadiene: role of charge transfer

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

Ab initio multiple spawning dynamics using multi-state second-order perturbation theory

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

An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics.

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

An ab initio exciton model for singlet fission

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

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

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

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

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

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

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

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

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

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

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

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

Comment on "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure" [J. Chem. Phys. 143, 064103 (2015)].

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

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

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

Comparative genomics and site-directed mutagenesis support the existence of only one input channel for protons in the C-family (cbb3 oxidase) of heme-copper oxygen reductases

Competitive decay at two- and three-state conical intersections in excited-state intramolecular proton transfer

Computational Discovery of the Origins of Life

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

Conformationally selective photodissociation dynamics of propanal cation.

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

Conical intersection dynamics in solution: the chromophore of Green Fluorescent Protein

Control of 1,3-cyclohexadiene photoisomerization using light-induced conical intersections

Crossing conditions in coupled cluster theory

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

Discovering chemistry with an ab initio nanoreactor

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

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

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

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

Electronic structure software

Electrostatic Influence on Photoisomerization in Bacteriorhodopsin and Halorhodopsin

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

Erratum: Corrigendum: Discovering chemistry with an ab initio nanoreactor

Evolutionary migration of a post-translationally modified active-site residue in the proton-pumping heme-copper oxygen reductases

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

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

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

Excited-state dynamics of cytosine reveal multiple intrinsic subpicosecond pathways

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

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

First principles dynamics and minimum energy pathways for mechanochemical ring opening of cyclobutene

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

Force-induced activation of covalent bonds in mechanoresponsive polymeric materials

Geodesic interpolation for reaction pathways

Graphical Processing Units for Quantum Chemistry

Helix switching of a key active-site residue in the cytochrome cbb3 oxidases

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

I<scp>ntera</scp>C<scp>hem</scp>: Exploring Excited States in Virtual Reality with <i>Ab Initio</i> Interactive Molecular Dynamics

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption.