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Theoretical and Computational Chemistry

Working Paper

Including physics-informed atomization constraints in neural networks for reactive chemistry

Shuhao Zhang, Michael Chigaev, Olexandr Isayev, Richard Messerly, Nicholas Lubbers

Version 1 posted 10 December 2024

212

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Earth, Space, and Environmental Chemistry

Working Paper

A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

Akber Raza, Lihua Xu, Sharma Yamijala, Chao Lian, Hyuna Kwon, Bryan Wong

Version 1 posted 03 September 2019

936

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Theoretical and Computational Chemistry

Working Paper

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Mingjian Wen, Samuel Blau, Evan Spotte-Smith, Shyam Dwaraknath, Kristin Persson

Version 2 posted 23 September 2020

719

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Physical Chemistry

Working Paper

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

Sharma Yamijala, Ravindra Shinde, Bryan Wong

Version 1 posted 20 January 2020

782

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Theoretical and Computational Chemistry

Working Paper

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Danilo Carmona, David Contreras, Oscar A. Douglas-Gallardo, Stefan Vogt-Geisse, Pablo Jaque, Esteban Vöhringer-Martinez

Version 1 posted 20 April 2018

806

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Theoretical and Computational Chemistry

Working Paper

Bond dissociation energies of X−H bonds in proteins

Wojtek Treyde, Kai Riedmiller, Frauke Gräter

Version 2 posted 24 November 2022

327

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Theoretical and Computational Chemistry

Working Paper

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

Elena Gelžinytė, Mario Öeren, Matthew D. Segall, Gábor Csányi

Version 2 posted 13 December 2023

506

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Physical Chemistry

Working Paper

Analysis of thermodynamics of reactions U+ + CO2, UO+ + O2, and UO+ + CO

Adel Iakubov

Version 1 posted 19 March 2024

75

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Theoretical and Computational Chemistry

Working Paper

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

Shree Sowndarya Santhanalakkshmi Vejaykummar, Yeonjoon Kim, Seonah Kim, Peter St. John, Robert Paton

Version 1 posted 25 August 2023

362

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Inorganic Chemistry

Working Paper

Bond dissociation energies for alkaline fluorides.

Adel iakubov

Version 2 posted 06 March 2024

232

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Refine Search

10 results in bond dissociation energy in Keywords: bond dissociation energy

Including physics-informed atomization constraints in neural networks for reactive chemistry

A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Bond dissociation energies of X−H bonds in proteins

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

Analysis of thermodynamics of reactions U+ + CO2, UO+ + O2, and UO+ + CO

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

Bond dissociation energies for alkaline fluorides.

10 results in Keywords: bond dissociation energy