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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

840

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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

659

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Theoretical and Computational Chemistry

Working Paper

3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions

Ankur Gupta, Krishnan Raghavachari

Version 1 posted 20 May 2021

375

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Theoretical and Computational Chemistry

Working Paper

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

Dakota Folmsbee, Geoffrey Hutchison

Version 2 posted 18 May 2020

1,191

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1

Citations

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

1,345

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Theoretical and Computational Chemistry

Working Paper

Do Double Hybrid Functionals Benefit from Regularization in the PT2 term? Observations from an Extensive Benchmark

Golokesh Santra, Jan M.L. Martin

Version 1 posted 11 March 2022

236

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Theoretical and Computational Chemistry

Working Paper

Extensive High-Accuracy Thermochemistry and Group Additivity Values for Halocarbon Combustion Modeling

David Farina, Sai Krishna Sirumalla, Emily Mazeau, Richard West

Version 1 posted 22 July 2021

310

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Materials Chemistry

Working Paper

Multiscale reactive model for 1,3,5-triamino-2,4,6-trinitrobenzene inferred by reactive MD simulations and unsupervised learning

Paul Lafourcade, Jean-Bernard Maillet, Jérôme Roche, Michael Sakano, Brenden Hamilton, Alejandro Strachan

Version 1 posted 14 June 2023

86

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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

201

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Revisiting the Bonding Evolution Theory: A Fresh Perspective on the Ammonia Pyramidal Inversion and Bond Dissociations in Ethane and Borazane

Leandro Ayarde Henríquez, Cristian Guerra, Mario Duque-Noreña, Eduardo Chamorro

Version 2 posted 26 September 2023

170

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Refine Search

31 results in Thermochemistry, PtF4, PtF5, formation enthalpy, relativity, molecular structure, disproportionation. in Keywords: Thermochemistry, PtF4, PtF5, formation enthalpy, relativity, molecular structure, disproportionation.

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

3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

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

Do Double Hybrid Functionals Benefit from Regularization in the PT2 term? Observations from an Extensive Benchmark

Extensive High-Accuracy Thermochemistry and Group Additivity Values for Halocarbon Combustion Modeling

Multiscale reactive model for 1,3,5-triamino-2,4,6-trinitrobenzene inferred by reactive MD simulations and unsupervised learning

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

Revisiting the Bonding Evolution Theory: A Fresh Perspective on the Ammonia Pyramidal Inversion and Bond Dissociations in Ethane and Borazane

31 results in Keywords: Thermochemistry, PtF4, PtF5, formation enthalpy, relativity, molecular structure, disproportionation.