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5 results in Keywords: infrared spectra

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

209

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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

341

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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

169

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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

487

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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

104

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