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21 results in Authors: Todd J. Martinez

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

766

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Citations

Physical Chemistry

Working Paper

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

Nanna Holmgaard List, Adrian L. Dempwolff, Andreas Dreuw, Patrick Norman, Todd J. Martínez

Version 1 posted 19 February 2020

932

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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

425

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Physical Chemistry

Working Paper

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

Chey Jones, Nanna Holmgaard List, Todd J. Martínez

Version 1 posted 10 May 2021

296

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Physical Chemistry

Working Paper

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

Blake Erickson, Zachary Heim, Elisa Pieri, Erica Liu, Todd J. Martínez, Daniel Neumark

Version 1 posted 30 August 2019

438

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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

520

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Citations

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

2,118

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Citations

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

338

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Citations

Theoretical and Computational Chemistry

Working Paper

Massively Scalable Workflows for Quantum Chemistry: BIGCHEM and CHEMCLOUD

Colton B. Hicks, Todd J. Martinez

Version 2 posted 26 September 2023

497

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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

460

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21 results in Todd J. Martinez in Authors: Todd J. Martinez

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

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

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

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

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

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

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

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

Massively Scalable Workflows for Quantum Chemistry: BIGCHEM and CHEMCLOUD

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

21 results in Authors: Todd J. Martinez