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Theoretical and Computational Chemistry

Working Paper

A New Computational Interface for Catalysis

Pavlo Kravchenko, Craig Plaisance, David Hibbitts

Version 4 posted 12 July 2019

2,752

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3

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Analytical Chemistry

Working Paper

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

Charles D. Griego, Karthikeyan Saravanan, John Keith

Version 1 posted 24 September 2018

908

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Theoretical and Computational Chemistry

Working Paper

The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts

Vyshnavi Vennelakanti, Aditya Nandy, Heather Kulik

Version 1 posted 11 June 2021

463

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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

2,161

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3

Citations

Catalysis

Working Paper

Revisiting Catalytic Cycles: A Broader View Through the Energy Span Model

Diego Garay-Ruiz, Carles Bo

Version 1 posted 28 May 2020

1,127

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Theoretical and Computational Chemistry

Working Paper

From Data to Chemistry: Revealing Causality and Reaction Coordinates through Interpretable Machine Learning in Supramolecular Transition Metal Catalysis

Radu A. Talmazan, Jakob Gamper, Ivan Castillo, Thomas S. Hofer, Maren Podewitz

Version 2 posted 17 February 2025

478

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Theoretical and Computational Chemistry

Working Paper

GOCIA: grand canonical Global Optimizer for Clusters, Interfaces, and Adsorbates

Zisheng Zhang, Winston Gee, Robert H. Lavroff, Anastassia N. Alexandrova

Version 2 posted 09 October 2024

600

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Theoretical and Computational Chemistry

Working Paper

Catalytic Large Atomic Model (CLAM): A Machine-Learning-Based Interatomic Potential Universal Model

Zhihong Wu, Lei Zhou, Pengfei Hou, Yuyan Liu, Taoli Guo, Jin-Cheng Liu

Version 2 posted 17 October 2024

1,241

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Organic Chemistry

Working Paper

Scaffold-Oriented Asymmetric Catalysis: Conformational Modulation of Transition State Multivalency during a Catalyst-Controlled Assembly of a Pharmaceutically Relevant Atropisomer

Nicolo Tampellini, Brandon Mercado, Scott Miller

Version 1 posted 20 December 2023

447

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Catalysis

Working Paper

Identifying Limitations in Screening High-Throughput Photocatalytic Bimetallic Nanoparticles with Machine-Learned Hydrogen Adsorptions

Kirby Broderick, Eric Lopato, Brook Wander, Stefan Bernhard, John Kitchin, Zachary Ulissi

Version 2 posted 20 July 2022

642

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Refine Search

14 results in Computational catalysis in Keywords: Computational catalysis

A New Computational Interface for Catalysis

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts

Automatic discovery of chemical reactions using imposed activation

Revisiting Catalytic Cycles: A Broader View Through the Energy Span Model

From Data to Chemistry: Revealing Causality and Reaction Coordinates through Interpretable Machine Learning in Supramolecular Transition Metal Catalysis

GOCIA: grand canonical Global Optimizer for Clusters, Interfaces, and Adsorbates

Catalytic Large Atomic Model (CLAM): A Machine-Learning-Based Interatomic Potential Universal Model

Scaffold-Oriented Asymmetric Catalysis: Conformational Modulation of Transition State Multivalency during a Catalyst-Controlled Assembly of a Pharmaceutically Relevant Atropisomer

Identifying Limitations in Screening High-Throughput Photocatalytic Bimetallic Nanoparticles with Machine-Learned Hydrogen Adsorptions

14 results in Keywords: Computational catalysis