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26 results in Authors: Todd Martínez

Physical Chemistry

Working Paper

Enhanced Sampling Aided Design of Molecular Photoswitches

Umberto Raucci, David M. Sanchez, Todd J. Martinez, Michele Parrinello

Version 2 posted 12 October 2022

791

Downloads

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

480

Downloads

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

561

Downloads

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

495

Downloads

Citations

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

493

Downloads

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

934

Downloads

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

626

Downloads

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

560

Downloads

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

735

Downloads

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

421

Downloads

Citations

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26 results in Todd Martínez in Authors: Todd Martínez

Enhanced Sampling Aided Design of Molecular Photoswitches

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

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

Preparing initial conditions for excited-state dynamics in solvated systems

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

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

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

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

Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins

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

26 results in Authors: Todd Martínez