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journal article

Fast prediction of anharmonic vibrational spectra for complex organic molecules

Miotto, Mattia
•
Monacelli, Lorenzo  
October 10, 2024
Npj Computational Materials

Interpreting Raman and IR vibrational spectra in complex organic molecules lacking symmetries poses a formidable challenge. In this study, we propose an innovative approach for simulating vibrational spectra and attributing observed peaks to molecular motions, even when highly anharmonic, without the need for computationally expensive ab initio calculations. Our approach stems from the time-dependent stochastic self-consistent harmonic approximation to capture quantum nuclear fluctuations in atom dynamics while describing interatomic interaction through state-of-the-art reactive machine-learning force fields. Finally, we employ an isotropic charge model and a bond capacitor model trained on ab initio data to predict the intensity of IR and Raman signals.

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Type
journal article
DOI
10.1038/s41524-024-01400-9
Web of Science ID

WOS:001329335800001

Author(s)
Miotto, Mattia

Italian Institute of Technology

Monacelli, Lorenzo  

École Polytechnique Fédérale de Lausanne

Date Issued

2024-10-10

Publisher

NATURE PORTFOLIO

Published in
Npj Computational Materials
Volume

10

Article Number

240

Subjects

PRESSURE

•

ETHANOL

•

PHASE

•

RAMAN

•

Science & Technology

•

Physical Sciences

•

Technology

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderFunding(s)Grant NumberGrant URL

EC | EU Framework Programme for Research and Innovation H2020 | H2020 Priority Excellent Science | H2020 Marie Sklstrok;odowska-Curie Actions (H2020 Excellent Science - Marie Sklstrok;odowska-Curie Actions)

101018714

Available on Infoscience
October 23, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/241717
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