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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

1,042

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5

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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

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

Henry S. Rzepa

Version 2 posted 19 May 2020

701

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Theoretical and Computational Chemistry

Working Paper

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

Stefan Grimme, Andreas Hansen, Sebastian Ehlert, Jan-Michael Mewes

Version 2 posted 15 December 2020

2,635

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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

1,227

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1

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Physical Chemistry

Working Paper

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

Tian Lu, qinxue chen

Version 1 posted 18 May 2020

2,639

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

Evan Walter Clark Spotte-Smith, Samuel Blau, Xiaowei Xie, Hetal Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 3 posted 21 May 2021

1,159

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1

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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

398

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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

425

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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

868

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30 results in thermochemistry in Keywords: thermochemistry

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

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

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

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

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