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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

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

1,240

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Catalysis

Review

Application of Machine Learning Interatomic Potentials in Heterogeneous Catalysis

Gbolagade Olajide, Khagendra Baral, Sophia Ezendu, Ademola Soyemi, Tibor Szilvasi

Version 1 posted 25 February 2025

486

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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

599

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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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Theoretical and Computational Chemistry

Working Paper

CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces

Clara Kirkvold, Brianna Collins, Jason Goodpaster

Version 1 posted 22 May 2024

198

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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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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

1,124

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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

A New Computational Interface for Catalysis

Pavlo Kravchenko, Craig Plaisance, David Hibbitts

Version 4 posted 12 July 2019

2,751

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3

Citations

Refine Search

14 results in computational catalysis in Keywords: computational catalysis

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

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

Application of Machine Learning Interatomic Potentials in Heterogeneous Catalysis

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

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

CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

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

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

A New Computational Interface for Catalysis

14 results in Keywords: computational catalysis