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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

363

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Theoretical and Computational Chemistry

Working Paper

Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions

Diptarka Hait, Todd J. Martínez

Version 1 posted 19 September 2023

247

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Chemical Education

Working Paper

MolAR: Bringing Chemical Structures to Life with Augmented Reality and Machine Learning

Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, Todd J. Martínez

Version 1 posted 06 September 2021

830

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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

437

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Physical Chemistry

Working Paper

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

Nanna Holmgaard List, Chey Marcel Jones, Todd J. Martínez

Version 1 posted 10 May 2021

425

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Theoretical and Computational Chemistry

Working Paper

First Principles Reaction Discovery: From the Schrodinger Equation to Experimental Prediction for Methane Pyrolysis

Rui Xu, Jan Meisner, Alexander Chang, Keiran Thompson, Todd Martinez

Version 1 posted 02 March 2023

517

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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

492

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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

1,169

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Theoretical and Computational Chemistry

Working Paper

TeraChem Protocol Buffers (TCPB): Accelerating QM and QM/MM Simulations with a Client-Server Model

Vinícius Wilian Cruzeiro, Yuanheng Wang, Elisa Pieri, Edward Hohenstein, Todd Martínez

Version 1 posted 18 October 2022

461

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Theoretical and Computational Chemistry

Working Paper

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

Elisa Pieri, Alice R. Walker, Mingning Zhu, Todd J. Martínez

Version 1 posted 07 November 2023

235

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1

Citations

Refine Search

24 results in Todd Martinez in Authors: Todd Martinez

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

Predicting the X-ray Absorbtion Spectrum of Ozone with Single Configuration State Functions

MolAR: Bringing Chemical Structures to Life with Augmented Reality and Machine Learning

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

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

First Principles Reaction Discovery: From the Schrodinger Equation to Experimental Prediction for Methane Pyrolysis

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

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

TeraChem Protocol Buffers (TCPB): Accelerating QM and QM/MM Simulations with a Client-Server Model

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

24 results in Authors: Todd Martinez