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Lamellar ionenes with highly dissociative, anionic channels provide low barriers for cation transport

Michael Stolberg, Benjamin Paren, Pablo Leon, Christopher Brown, Gavin Winter, Kiarash Gordiz, Alberto Concellón, Rafael Gómez-Bombarelli, Yang Shao-Horn, Jeremiah Johnson

Version 1 posted 16 May 2023

587

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Catalysis

Working Paper

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 24 September 2021

1,413

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Theoretical and Computational Chemistry

Working Paper

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

Hoje Chun, Jaclyn Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han

Version 1 posted 14 March 2024

471

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Theoretical and Computational Chemistry

Working Paper

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Shi Jun Ang, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, Rafael Gomez-Bombarelli

Version 2 posted 23 April 2020

2,043

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Theoretical and Computational Chemistry

Working Paper

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

Daniel P. Tabor, Rafael Gomez-Bombarelli, Liuchuan Tong, Roy G. Gordon, Michael J. Aziz, Alan Aspuru-Guzik

Version 2 posted 22 August 2018

1,937

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5

Citations

Materials Chemistry

Working Paper

A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low Data Regime

Yasmeen AlFaraj, Somesh Mohapatra, Peyton Shieh, Keith Husted, Douglas Ivanoff, Evan Lloyd, Julian Cooper, Yutong Dai, Avni Singhal, Jeffrey Moore, Nancy Sottos, Rafael Gomez-Bombarelli, Jeremiah Johnson

Version 1 posted 17 January 2023

772

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Materials Chemistry

Working Paper

Simulations enabled by machine learning potentials predict sulfide solid electrolyte with covalent network structure and glassy behavior

Gavin Winter, Nathan Walemba, Rafael Gómez-Bombarelli

Version 1 posted 16 July 2024

313

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Theoretical and Computational Chemistry

Working Paper

An exhaustive mapping of zeolite-template chemical space

Mingrou Xie, Daniel Schwalbe-Koda, Yolanda M. Semanate-Esquivel, Estafanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli

Version 2 posted 28 February 2025

567

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Organic Chemistry

Working Paper

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

Chengxi Li, Genwei Zhang, Somesh Mohapatra, Alex Callahan, Andrei Loas, Rafael Gomez-Bombarelli, Bradley Pentelute

Version 1 posted 05 October 2021

833

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1

Citations

Organic Chemistry

Working Paper

Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis

Somesh Mohapatra, Nina Hartrampf, Mackenzie Poskus, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Version 1 posted 14 July 2020

1,081

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Refine Search

29 results in Rafael Gómez-Bombarelli in Authors: Rafael Gómez-Bombarelli

Lamellar ionenes with highly dissociative, anionic channels provide low barriers for cation transport

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low Data Regime

Simulations enabled by machine learning potentials predict sulfide solid electrolyte with covalent network structure and glassy behavior

An exhaustive mapping of zeolite-template chemical space

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis

29 results in Authors: Rafael Gómez-Bombarelli