Search

Categories

Analytical Chemistry

(1)

Chemical Education

(1)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(5)

Keywords

Infrared spectra

Authors

5 results in Keywords: Infrared spectra

Theoretical and Computational Chemistry

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

178

Downloads

Analytical Chemistry

Understanding the patterns that neural networks learn from chemical spectra

Laura Hannemose Rieger, Max Wilson, Tejs Vegge, Eibar Flores

Version 1 posted 14 March 2023

348

Downloads

Theoretical and Computational Chemistry

A new computational tool for interpreting infrared spectra of molecular complexes

Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved', Josep M. Luis, Robert Zalesny

Version 2 posted 30 December 2022

220

Downloads

Theoretical and Computational Chemistry

Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential

Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 1 posted 13 December 2019

495

Downloads

Theoretical and Computational Chemistry

Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models

Yi-Fan Hou, Cheng Wang, Pavlo O. Dral

Version 1 posted 08 November 2024

164

Downloads