Search

6 results in Keywords: Semiempirical methods

Theoretical and Computational Chemistry

Working Paper

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

Nicolai Ree, Andreas Gõller, Jan H. Jensen

Version 1 posted 18 December 2020

487

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

Alondra López-Colón, Mariela E. Santiago-Mercado, Jonathan I. Aguirre-Santiago, Ariana de Jesús-Hernández, Jenlyan Negrón-Hernández, Luis M. Negrón, Dalvin D. Méndez-Hernández

Version 1 posted 19 October 2021

315

Downloads

Theoretical and Computational Chemistry

Working Paper

Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

Jimmy C. Kromann, Casper Steinmann, Jan Halborg Jensen

Version 1 posted 27 June 2018

1,051

Downloads

Theoretical and Computational Chemistry

Working Paper

Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions

Jimmy Kromann, Jan H. Jensen, Monika Kruszyk, Mikkel Jessing, Morten Jørgensen

Version 1 posted 27 September 2017

671

Downloads

Theoretical and Computational Chemistry

Working Paper

Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

Maria Harris Rasmussen, Mads Madsen, Jan H. Jensen

Version 3 posted 26 July 2021

929

Downloads

Theoretical and Computational Chemistry

Working Paper

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures

Justin Villard, Murat Kılıç, Ursula Rothlisberger

Version 1 posted 28 October 2022

169

Downloads

Search

Refine Search

6 results in Semiempirical methods in Keywords: Semiempirical methods

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions

Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures

6 results in Keywords: Semiempirical methods