Search

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

675

Downloads

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

Downloads

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

852

Downloads

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

Downloads

1

Citations

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

Downloads

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

308

Downloads

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

950

Downloads

5

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

311

Downloads

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

1,190

Downloads

1

Citations

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

810

Downloads

Refine Search

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

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

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

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

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

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

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

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

A Semilocal Machine-Learning Correction to Density Functional Approximations

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

A database of molecular properties integrated in the Materials Project

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