Concepedia

Vibrational Spectra Simulation

Vibrational Spectra Simulation is a computational method that generates theoretical representations of vibrational spectra by modeling the quantized vibrational motions of molecules and their interactions with electromagnetic radiation, distinguishing it from experimental measurement techniques through its reliance on quantum chemical calculations and force field approximations.

1.5K

Publications

66.5K

Citations

3.9K

Authors

1.2K

Institutions

Publications per year

2017–2026

265

Parents

Publications

1.5K

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

Fabrizio Santoro, Alessandro Lami, Roberto Improta et al. · The Journal of Chemical Physics · 2008 · 680 citations

, , +17

On the Vibrations of Polyatomic Molecules

N. Rosen, Philip Μ. Morse · Physical Review · 1932 · 612 citations

, , +16

<i>Ab</i> <i>initio</i> molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals

Michiel Sprik, Jürg Hutter, Michele Parrinello · The Journal of Chemical Physics · 1996 · 604 citations

, , +17

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution

Fabrizio Santoro, Roberto Improta, Alessandro Lami et al. · The Journal of Chemical Physics · 2007 · 535 citations · Full text

, , +17

Machine learning molecular dynamics for the simulation of infrared spectra

Chemical Science · 2017 · 512 citations · Full text

, , +16

1–5 of 1.5K

Authors

3.9K

  1. VB
    Vincenzo Barone

    Scuola Normale Superiore, Italy

    28 publications · 2.8K citations

    23

    h-index

  2. CY
    C. Yohannan Panicker

    Fatima Mata National College, India

    19 publications · 807 citations

    18

    h-index

  3. YS
    Y. Sheena Mary

    Fatima Mata National College, India

    15 publications · 581 citations

    15

    h-index

  4. CV
    Christian Van Alsenoy

    University of Antwerp, Belgium

    14 publications · 548 citations

    14

    h-index

  5. TC
    Tucker Carrington

    Queen's University, Canada

    15 publications · 839 citations

    14

    h-index

1–5 of 3.9K

Institutions

1.2K

  1. Centre National de la Recherche Scientifique

    Paris, France

    26 h-index

    169 publications

    6.2K citations

  2. Scuola Normale Superiore

    Pisa, Italy

    19 h-index

    63 publications

    3.5K citations

  3. Fatima Mata National College

    Kollam, India

    18 h-index

    34 publications

    1.4K citations

  4. University of Antwerp

    Antwerp, Belgium

    15 h-index

    15 publications

    744 citations

  5. University of California, Irvine

    Irvine, United States

    15 h-index

    40 publications

    2.2K citations

  6. Kyoto University

    Kyoto, Japan

    15 h-index

    45 publications

    1.7K citations

  7. Ruhr University Bochum

    Bochum, Germany

    15 h-index

    44 publications

    3.6K citations

  8. T.K.M. College of Arts and Science

    Kollam, India

    15 h-index

    16 publications

    669 citations

1–8 of 1.2K

Venues

  1. The Journal of Chemical Physics

    186 publications · 12.6K citations

    59

    h-index

  2. The Journal of Physical Chemistry B

    68 publications · 4.8K citations

    39

    h-index

  3. 38

    h-index

  4. The Journal of Physical Chemistry A

    95 publications · 4.3K citations

    38

    h-index

  5. Journal of Molecular Structure

    140 publications · 4.5K citations

    34

    h-index

1–5