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Theoretical and Computational Chemistry

Working Paper

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 1 posted 10 November 2020

632

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1

Citations

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

1,821

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5

Citations

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

1,990

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Theoretical and Computational Chemistry

Working Paper

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Wujie Wang, Tzuhsiung Yang, William Harris, Rafael Gomez-Bombarelli

Version 1 posted 18 May 2020

454

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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 1 posted 03 October 2024

232

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Organic Chemistry

Working Paper

Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethyleneglycol-Based Lithium Electrolytes

Bo Qiao, Somesh Mohapatra, Jeffrey Lopez, Graham Leverick, Ryoichi Tatara, Yoshiki Shibuya, Yivan Jiang, Arthur France-Lanord, Jeffrey C. Grossman, Rafael Gomez-Bombarelli, Jeremiah Johnson, Yang Shao-Horn

Version 1 posted 21 April 2020

650

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1

Citations

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

1,360

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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

400

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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

204

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Theoretical and Computational Chemistry

Working Paper

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

Emilio Nuñez-Andrade, Isaac Vidal-Daza, James Ryan, Rafael Gomez-Bombarelli, Francisco J. Martin-Martinez

Version 1 posted 07 August 2024

280

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Refine Search

26 results in Rafael Gomez-Bombarelli in Authors: Rafael Gomez-Bombarelli

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

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

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

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

An exhaustive mapping of zeolite-template chemical space

Quantitative Mapping of Molecular Substituents to Macroscopic Properties Enables Predictive Design of Oligoethyleneglycol-Based Lithium Electrolytes

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

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

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

26 results in Authors: Rafael Gomez-Bombarelli