Search

Theoretical and Computational Chemistry

Working Paper

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

Shobhit S. Chaturvedi, Santiago Vargas, Pujan Ajmera, Anastassia N. Alexandrova

Version 1 posted 28 February 2024

480

Downloads

Earth, Space, and Environmental Chemistry

Working Paper

Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration

Alessandra Zito, Daniel Bim, Santiago Vargas, Anastassia Alexandrova, Jenny Yang

Version 1 posted 10 June 2022

629

Downloads

Catalysis

Working Paper

Promotion of C-S Bond Scission over Solid Catalytic Sulfides by Aromatics and Nitrogen Heterocycles

Edgar M. Morales-Valencia, Omar J. Vargas-Montañez, Pablo Alexander Monroy-García, Lina Avendaño, Eduard Arley Quintero-Quintero, Camila Elder-Bueno, Aidé Yojana Santiago Guerrero, Víctor Gabriel Baldovino Medrano

Version 1 posted 12 May 2021

231

Downloads

Theoretical and Computational Chemistry

Working Paper

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

Santiago Vargas, Matthew Hennefarth, Zhihao Liu, Anastassia N. Alexandrova

Version 1 posted 03 June 2021

665

Downloads

Catalysis

Working Paper

Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

Sergio Pablo-García, Santiago Morandi, Rodrigo Alejandro Vargas-Hernández, Kjell Jorner, Núria López, Alán Aspuru-Guzik

Version 1 posted 06 October 2022

643

Downloads

Catalysis

Working Paper

A Foundational Model for Reaction Networks on Metal Surfaces

Santiago Morandi, Oliver Loveday, Tim Renningholtz, Sergio Pablo-García, Rodrigo A. Vargas-Hernández, Ranga Rohit Seemakurthi, Pol Sanz Berman, Rodrigo García-Muelas, Alán Aspuru-Guzik, Núria López

Version 1 posted 01 July 2024

1,264

Downloads

Theoretical and Computational Chemistry

Working Paper

Beyond Boltzmann: thermalization of cluster catalyst ensembles can extend beyond reaction timescales

Patricia Poths, Santiago Vargas, Philippe Sautet, Anastassia Alexandrova

Version 1 posted 14 November 2023

217

Downloads

Theoretical and Computational Chemistry

Working Paper

Prediction of Reaction Orthogonality using Machine Learning

Hootan Roshandel, Santiago Vargas, Amy Lai, Anastassia Alexandrova, Paula Diaconescu

Version 1 posted 29 September 2023

396

Downloads

Physical Chemistry

Working Paper

Machine-learning prediction of protein function from the portrait of its intramolecular electric field

Santiago Vargas, Shobhit Chaturvedi, Anastassia Alexandrova

Version 1 posted 20 June 2024

339

Downloads

Theoretical and Computational Chemistry

Working Paper

High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties

Santiago Vargas, Winston Gee, Anastassia Alexandrova

Version 1 posted 27 February 2024

323

Downloads

Refine Search

11 results in Santiago Vargas in Authors: Santiago Vargas

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

Computational and Experimental Design of Quinones for Electrochemical CO2 Capture and Concentration

Promotion of C-S Bond Scission over Solid Catalytic Sulfides by Aromatics and Nitrogen Heterocycles

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

A Foundational Model for Reaction Networks on Metal Surfaces

Beyond Boltzmann: thermalization of cluster catalyst ensembles can extend beyond reaction timescales

Prediction of Reaction Orthogonality using Machine Learning

Machine-learning prediction of protein function from the portrait of its intramolecular electric field

High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties

11 results in Authors: Santiago Vargas