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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

218

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Theoretical and Computational Chemistry

Working Paper

A database of molecular properties integrated in the Materials Project

Evan Walter Clark Spotte-Smith, Orion Archer Cohen, Samuel Blau, Jason Munro, Ruoxi Yang, Rishabh Guha, Hetal Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew Horton, Kristin Persson

Version 3 posted 04 October 2023

972

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Catalysis

Review

Unifying thermochemistry concepts in computational heterogeneous catalysis

Bjarne Kreitz, Gabriel S. Gusmão, Dingqi Nai, Sushree Jagriti Sahoo, Andrew A. Peterson, David H. Bross, C. Franklin Goldsmith, Andrew J. Medford

Version 1 posted 02 August 2024

386

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Earth, Space, and Environmental Chemistry

Working Paper

C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond

John Simmie

Version 2 posted 20 December 2021

632

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Theoretical and Computational Chemistry

Working Paper

Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set

Xinlan He, Minzhi Wang, Wanutcha Lorpaiboon, Haedam Mun, Mackenzie Taylor, Junming Ho

Version 1 posted 17 April 2023

394

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Theoretical and Computational Chemistry

Working Paper

A Local Hybrid Exchange Functional Approximation from First Principles

Christof Holzer, Yannick J. Franzke

Version 1 posted 24 May 2022

266

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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

66

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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

847

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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

426

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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

870

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Refine Search

30 results in Thermochemistry in Keywords: Thermochemistry

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

A database of molecular properties integrated in the Materials Project

Unifying thermochemistry concepts in computational heterogeneous catalysis

C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond

Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set

A Local Hybrid Exchange Functional Approximation from First Principles

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

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

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

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

30 results in Keywords: Thermochemistry