Search

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

Downloads

Theoretical and Computational Chemistry

Working Paper

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme

Version 2 posted 25 January 2019

3,347

Downloads

3

Citations

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

Downloads

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

400

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

870

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

1,232

Downloads

1

Citations

Physical Chemistry

Working Paper

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

Tian Lu, qinxue chen

Version 1 posted 18 May 2020

2,713

Downloads

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

1,174

Downloads

1

Citations

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

2,696

Downloads

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

Downloads

Refine Search

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

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

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

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

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

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

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

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

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

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