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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

1,743

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5

Citations

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

427

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Polymer Science

Working Paper

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

497

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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

749

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1

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

697

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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

561

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Multi-fidelity prediction of molecular optical peaks with deep learning

Kevin Greenman, William Green, Rafael Gómez-Bombarelli

Version 1 posted 15 October 2021

471

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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

1,233

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Materials Science

Working Paper

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 2 posted 22 January 2021

744

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

Joseph S. Brown, Somesh Mohapatra, Michael A. Lee, Roman Misteli, Yitong Tseo, Nathalie M. Grob, Anthony J. Quartararo, Andrei Loas, Rafael Gomez-Bombarelli, Bradley L. Pentelute

Version 1 posted 24 May 2023

899

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

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

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

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

Machine Learning Guides Peptide Nucleic Acid Flow Synthesis and Sequence Design

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

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

Multi-fidelity prediction of molecular optical peaks with deep learning

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

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Unsupervised machine learning leads to an abiotic picomolar peptide ligand

18 results in Authors: Rafael Gómez-Bombarelli