Search

Earth, Space, and Environmental Chemistry

Working Paper

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

John Simmie

Version 2 posted 20 December 2021

475

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

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

200

Downloads

1

Citations

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

379

Downloads

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

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

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

A Local Hybrid Exchange Functional Approximation from First Principles

Christof Holzer, Yannick J. Franzke

Version 1 posted 24 May 2022

209

Downloads

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

1,343

Downloads

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

1,087

Downloads

1

Citations

Refine Search

29 results in thermochemistry in Keywords: thermochemistry

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

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

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

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

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

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

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

A Local Hybrid Exchange Functional Approximation from First Principles

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

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

29 results in Keywords: thermochemistry