Search

Theoretical and Computational Chemistry

Working Paper

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

Christoph Bannwarth, Jimmy K. Yu, Edward G. Hohenstein, Todd J. Martínez

Version 2 posted 18 June 2020

1,222

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Hayley Weir, Keiran Thompson, Ben Choi, Amelia Woodward, Augustin Braun, Todd J. Martínez

Version 1 posted 08 March 2021

2,095

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

ChemVox: Voice-Controlled Quantum Chemistry

Umberto Raucci, alessio Valentini, Elisa Pieri, Hayley Weir, Stefan Seritan, Todd J. Martínez

Version 1 posted 06 October 2020

764

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Fang Liu, Michael Filatov, Todd J. Martínez

Version 1 posted 12 April 2019

760

Downloads

5

Citations

Theoretical and Computational Chemistry

Working Paper

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

Chenchen Song, Todd J. Martínez, Jeffrey B. Neaton

Version 1 posted 25 September 2020

508

Downloads

1

Citations

Chemical Education

Working Paper

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

Stefan Seritan, Yuanheng Wang, Jason E. Ford, alessio Valentini, Tom Gold, Todd J. Martínez

Version 1 posted 10 May 2021

416

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Chenchen Song, Jeffrey B. Neaton, Todd J. Martínez

Version 1 posted 29 October 2020

458

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Vinícius Wilian D. Cruzeiro, Diptarka Hait, Jacqueline Shea, Edward G. Hohenstein, Todd J. Martinez

Version 1 posted 15 September 2023

324

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

Preparing initial conditions for excited-state dynamics in solvated systems

Ethan Curtis, Chey Jones, Todd Martinez

Version 1 posted 15 March 2024

398

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Bhaskar Rana, Edward G. Hohenstein, Todd J. Martínez

Version 1 posted 05 October 2023

444

Downloads

Refine Search

25 results in Todd Martinez in Authors: Todd Martinez

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

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

ChemVox: Voice-Controlled Quantum Chemistry

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

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

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

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

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

Preparing initial conditions for excited-state dynamics in solvated systems

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

25 results in Authors: Todd Martinez