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Physical Chemistry

Working Paper

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

Alice R. Walker, Boning Wu, Jan Meisner, Michael D. Fayer, Todd J. Martinez

Version 1 posted 20 September 2021

503

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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

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3

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

2,095

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1

Citations

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

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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

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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

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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

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

David M. Sanchez, Umberto Raucci, Todd J. Martínez

Version 1 posted 19 August 2021

419

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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

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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

416

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Refine Search

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

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

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

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

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

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

ChemVox: Voice-Controlled Quantum Chemistry

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

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

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

21 results in Authors: Todd J. Martinez