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Physical Chemistry

Working Paper

Essential Dynamics of Ubiquitin in Water and in a Natural Deep Eutectic Solvent

Inês Gomes, Gabriel Martins, Nuno Galamba

Version 2 posted 11 June 2024

206

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Theoretical and Computational Chemistry

Working Paper

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset

Aaron Garrison, Javier Heras-Domingo, John Kitchin, Gabriel Gomes, Zachary Ulissi, Samuel Blau

Version 2 posted 09 November 2023

746

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Organic Chemistry

Working Paper

Mapping C−H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions

Gabriel dos Passos Gomes, Guangcan Xu, Xiaolei Zhu, Lise-Marie Chamoreau, Yongmin Zhang, Olivia Bistri Aslanoff, Sylvain Roland, Igor Alabugin, Matthieu Sollogoub

Version 2 posted 28 April 2020

1,437

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Organic Chemistry

Working Paper

Isonitriles as Stereoelectronic Chameleons: The Donor-Acceptor Dichotomy in Radical Additions

Gabriel dos Passos Gomes, Yulia Loginova, Sergei Vatsadze, Igor Alabugin

Version 1 posted 20 August 2018

1,238

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Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,643

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Theoretical and Computational Chemistry

Working Paper

Data-science driven autonomous process optimization

Melodie Christensen, Lars Yunker, Folarin Adedeji, Florian Häse, Loic Roch, Tobias Gensch, Gabriel dos Passos Gomes, Tara Zepel, Matthew Sigman, Alan Aspuru-Guzik, Jason Hein

Version 2 posted 03 November 2020

2,367

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4

Citations

Theoretical and Computational Chemistry

Working Paper

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 1 posted 12 August 2020

2,377

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Organic Chemistry

Working Paper

DABN Borazabicycles: Formation from MIDA Boronates and Synthetic Utility

Sherif James Kaldas, chieh-hung tien, Gabriel dos Passos Gomes, Stephanie Meyer, martynas sirvinskas, Hayden Foy, Travis Dudding, Andrei Yudin

Version 1 posted 07 July 2020

694

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alan Aspuru-Guzik

Version 2 posted 07 January 2021

2,805

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Theoretical and Computational Chemistry

Working Paper

Automatic discovery of chemical reactions using imposed activation

Cyrille Lavigne, Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 2 posted 17 November 2020

2,078

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3

Citations

Refine Search

16 results in Gabriel Gomes in Authors: Gabriel Gomes

Essential Dynamics of Ubiquitin in Water and in a Natural Deep Eutectic Solvent

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset

Mapping C−H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions

Isonitriles as Stereoelectronic Chameleons: The Donor-Acceptor Dichotomy in Radical Additions

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Data-science driven autonomous process optimization

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

DABN Borazabicycles: Formation from MIDA Boronates and Synthetic Utility

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

Automatic discovery of chemical reactions using imposed activation

16 results in Authors: Gabriel Gomes