Concepedia

Computational Vibrational Spectroscopy

Computational Vibrational Spectroscopy is a computational methodology within vibrational spectroscopy that employs quantum mechanical or classical simulations to predict, analyze, and interpret molecular vibrational modes and their associated spectroscopic signatures.

3.2K

Publications

158.3K

Citations

7.3K

Authors

1.8K

Institutions

Publications per year

2017–2026

567

Parents

Publications

3.2K

Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.7K citations

, , +14

An Evaluation of Harmonic Vibrational Frequency Scale Factors

Jeffrey Merrick, Damian Moran, Leo Radom · The Journal of Physical Chemistry A · 2007 · 2.7K citations

, , +17

New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p)

Martin Andersson, P. Uvdal · The Journal of Physical Chemistry A · 2005 · 1.6K citations

, , +12

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

, , +17

Vibrational frequency prediction using density functional theory

Ming Wah Wong · Chemical Physics Letters · 1996 · 1.2K citations

, , +14

1–5 of 3.2K

Authors

7.3K

  1. VB
    Vincenzo Barone

    Scuola Normale Superiore, Italy

    59 publications · 5.2K citations

    36

    h-index

  2. NS
    N. Sundaraganesan

    Annamalai University, India

    41 publications · 2K citations

    28

    h-index

  3. TC
    Tucker Carrington

    Queen's University, Canada

    33 publications · 2.2K citations

    28

    h-index

  4. RB
    R. Benny Gerber

    Hebrew University of Jerusalem, Israel

    32 publications · 2.4K citations

    24

    h-index

  5. CY
    C. Yohannan Panicker

    Fatima Mata National College, India

    33 publications · 1.3K citations

    22

    h-index

1–5 of 7.3K

Institutions

1.8K

  1. Centre National de la Recherche Scientifique

    Paris, France

    36 h-index

    354 publications

    13.4K citations

  2. Ames Research Center

    Mountain View, United States

    32 h-index

    76 publications

    5.6K citations

  3. University of California, Irvine

    Irvine, United States

    30 h-index

    99 publications

    8.5K citations

  4. Scuola Normale Superiore

    Pisa, Italy

    29 h-index

    124 publications

    6.4K citations

  5. Annamalai University

    Chidambaram, India

    28 h-index

    99 publications

    4.8K citations

  6. Hebrew University of Jerusalem

    Jerusalem, Israel

    28 h-index

    87 publications

    5.8K citations

  7. University of Wisconsin–Madison

    Madison, United States

    28 h-index

    104 publications

    11.8K citations

  8. Emory University

    Atlanta, United States

    25 h-index

    82 publications

    6.5K citations

1–8 of 1.8K

Venues

  1. The Journal of Chemical Physics

    507 publications · 33.2K citations

    89

    h-index

  2. The Journal of Physical Chemistry A

    295 publications · 18.7K citations

    64

    h-index

  3. 54

    h-index

  4. Journal of Molecular Structure

    241 publications · 7.8K citations

    46

    h-index

  5. The Journal of Physical Chemistry B

    83 publications · 4.7K citations

    36

    h-index

1–5