Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol-Reference-Cited by-同舟云学术

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Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol

Published:2020-01-10 Issue:5 Volume:124 Page:1011-1024
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Paoloni Lorenzo¹^ORCID,Mazzeo Giuseppe²^ORCID,Longhi Giovanna²³^ORCID,Abbate Sergio²³^ORCID,Fusè Marco¹^ORCID,Bloino Julien¹^ORCID,Barone Vincenzo¹^ORCID

Affiliation:

1. Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

2. Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Viale Europa 11, 25123 Brescia, Italy

3. Consiglio Nazionale delle Ricerche-I.N.O., c/o CSMT via Branze, 45, 25123 Brescia, Italy

Funder

Ministero dell?Istruzione, dell?Universit? e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b11025

Reference72 articles.

1. Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

2. Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

3. Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

4. VPT2+K spectroscopic constants and matrix elements of the transformed vibrational Hamiltonian of a polyatomic molecule with resonances using Van Vleck perturbation theory

5. Anharmonic corrections to vibrational transition intensities

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1. After 50 Years of Vibrational Circular Dichroism Spectroscopy: Challenges and Opportunities of Increasingly Accurate and Complex Experiments and Computations;The Journal of Physical Chemistry Letters;2024-08-21

2. Mid‐IR and CH stretching vibrational circular dichroism spectroscopy to distinguish various sources of chirality: The case of quinophaneoxazoline based ruthenium(II) complexes;Chirality;2024-02-26

3. Pushing measurements and interpretation of VCD spectra in the IR, NIR and visible ranges to the detectability and computational complexity limits;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2024-01

4. Virtual Issue on Chiroptical Spectroscopy;The Journal of Physical Chemistry A;2023-09-21

5. Comparison of different density functional theory methods for the calculation of vibrational circular dichroism spectra;Chirality;2023-05-25

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