Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations-Reference-Cited by-同舟云学术

Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations

Published:2021-11-20 Issue:1 Volume:5 Page:2100293
ISSN:2513-0390
Container-title:Advanced Theory and Simulations
language:en
Short-container-title:Advcd Theory and Sims

Author:

Taherivardanjani Shima¹^ORCID,Elfgen Roman¹^ORCID,Reckien Werner¹^ORCID,Suarez Estela²^ORCID,Perlt Eva³^ORCID,Kirchner Barbara¹^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry Institute for Physical and Theoretical Chemistry Beringstr. 4 Bonn D‐53115 Germany

2. Institute for Advanced Simulation Jülich Supercomputing Centre, Forschungszentrum Jülich GmbH Wilhelm‐Johnen‐Straße Jülich D‐52425 Germany

3. Otto Schott Institute of Materials Research Faculty of Physics and Astronomy Friedrich‐Schiller‐Universität Jena Löbdergraben 32 Jena D‐07743 Germany

Funder

Carl-Zeiss-Stiftung

Forschungszentrum Jülich

Publisher

Wiley

Subject

Multidisciplinary,Modeling and Simulation,Numerical Analysis,Statistics and Probability

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/adts.202100293

Reference102 articles.

1. Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain

2. Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

3. Direct Simulations of Anharmonic Infrared Spectra Using Quantum Mechanical/Effective Fragment Potential Molecular Dynamics (QM/EFP-MD): Methanol in Water

4. Toward anharmonic computations of vibrational spectra for large molecular systems

5. Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

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