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HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

Rishabh D. Guha, Santiago Vargas, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Ryan Kingsbury, Mingjian Wen, Samuel Blau, Kristin A. Persson

Version 1 posted 28 November 2024

133

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Theoretical and Computational Chemistry

Working Paper

A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2

Henry S. Rzepa

Version 2 posted 19 May 2020

723

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Theoretical and Computational Chemistry

Working Paper

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Samuel Blau, Evan Walter Clark Spotte-Smith, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 1 posted 12 October 2020

1,067

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5

Citations

Theoretical and Computational Chemistry

Working Paper

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

Robson de Farias

Version 1 posted 15 September 2017

853

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Theoretical and Computational Chemistry

Working Paper

Kinetics and Thermodynamics of the Hydroxylation Products in the Photodegradation of the Herbicide Metolachlor

Zoi Salta, Agnie M. Kosmas, Oscar Ventura

Version 1 posted 05 December 2018

676

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Inorganic Chemistry

Working Paper

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

Daniel Falvey

Version 1 posted 02 April 2018

874

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Theoretical and Computational Chemistry

Working Paper

All Hands on Deck: Accelerating Ab Initio Thermochemistry via Wavefunction Approximations

Sambit Kumar Das, Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan

Version 1 posted 03 May 2021

409

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Physical Chemistry

Working Paper

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

Oscar Ventura, Martina Kieninger, Zoi Salta, Agnie M. Kosmas, Vincenzo Barone

Version 2 posted 05 March 2019

1,374

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Catalysis

Working Paper

Linking Experimental and Ab-initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy

Bjarne Kreitz, Kento Abeywardane, C. Franklin Goldsmith

Version 1 posted 06 January 2023

266

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1

Citations

Theoretical and Computational Chemistry

Working Paper

A Semilocal Machine-Learning Correction to Density Functional Approximations

Jingchun Wang, Yao Wang, Rui-Xue Xu, GuanHua Chen, Zheng Xiao

Version 2 posted 27 February 2023

383

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Refine Search

31 results in Thermochemistry, Volume-based thermodynamics, lattice energy, pyruvates, coordination compounds. in Keywords: Thermochemistry, Volume-based thermodynamics, lattice energy, pyruvates, coordination compounds.

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

Kinetics and Thermodynamics of the Hydroxylation Products in the Photodegradation of the Herbicide Metolachlor

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

All Hands on Deck: Accelerating Ab Initio Thermochemistry via Wavefunction Approximations

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

Linking Experimental and Ab-initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy

A Semilocal Machine-Learning Correction to Density Functional Approximations

31 results in Keywords: Thermochemistry, Volume-based thermodynamics, lattice energy, pyruvates, coordination compounds.