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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

742

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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

754

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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

234

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Inorganic Chemistry

Working Paper

Bond dissociation energies for alkaline fluorides.

Adel iakubov

Version 2 posted 06 March 2024

109

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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

292

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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

39

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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

422

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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

766

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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

682

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Refine Search

9 results in Bond dissociation energy in Keywords: Bond dissociation energy

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

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

Bond dissociation energies of X−H bonds in proteins

Bond dissociation energies for alkaline fluorides.

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

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

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

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

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

9 results in Keywords: Bond dissociation energy