Concepedia

Rotational Spectra Simulation

Rotational Spectra Simulation is a computational methodology that models the quantized rotational energy transitions of molecules to predict their microwave or far-infrared absorption spectra based on molecular geometry and rotational constants.

235

Publications

9.8K

Citations

707

Authors

283

Institutions

Publications per year

2017–2026

22

Parents

Publications

235

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

Colin M. Western · Journal of Quantitative Spectroscopy and Radiative Transfer · 2016 · 1.1K citations · Full text

, , +12

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Jochen Autschbach, Tom Ziegler, S. J. A. van Gisbergen et al. · The Journal of Chemical Physics · 2002 · 423 citations · Full text

, , +16

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals

F. J. Devlin, J. W. Finley, Philip J. Stephens et al. · The Journal of Physical Chemistry · 1995 · 333 citations

, , +15

Theoretical and Experimental Studies on Circular Dichroism of Carbo[<i>n</i>]helicenes

Yoshito Nakai, Tadashi Mori, Yoshihisa Inoue · The Journal of Physical Chemistry A · 2012 · 298 citations

, , +17

ExoMol molecular line lists – XVI. The rotation–vibration spectrum of hot H<sub>2</sub>S

Ala’a Azzam, Jonathan Tennyson, S. N. Yurchenko et al. · Monthly Notices of the Royal Astronomical Society · 2016 · 225 citations · Full text

, , +17

1–5 of 235

Authors

707

  1. YX
    Yunjie Xu

    University of Alberta, Canada

    8 publications · 283 citations

    9

    h-index

  2. WJ
    Wolfgang Jäger

    University of Alberta, Canada

    6 publications · 163 citations

    7

    h-index

  3. WC
    Walther Camináti

    University of Bologna, Italy

    6 publications · 135 citations

    6

    h-index

  4. CP
    Cristina Puzzarini

    University of Bologna, Italy

    6 publications · 221 citations

    6

    h-index

  5. AC
    A. C. Legon

    University of Exeter, United Kingdom

    5 publications · 175 citations

    5

    h-index

1–5 of 707

Institutions

283

  1. Centre National de la Recherche Scientifique

    Paris, France

    16 h-index

    53 publications

    2.3K citations

  2. University of Bologna

    Bologna, Italy

    14 h-index

    39 publications

    1K citations

  3. University of Alberta

    Edmonton, Canada

    10 h-index

    39 publications

    1.2K citations

  4. University College London

    London, United Kingdom

    9 h-index

    26 publications

    2.1K citations

  5. Scuola Normale Superiore

    Pisa, Italy

    5 h-index

    17 publications

    512 citations

  6. Universidad de Valladolid

    Valladolid, Spain

    4 h-index

    13 publications

    165 citations

  7. University of Michigan

    Ann Arbor, United States

    4 h-index

    11 publications

    202 citations

  8. Université Paris Cité

    Paris, France

    4 h-index

    4 publications

    225 citations

1–8 of 283

Venues

  1. The Journal of Chemical Physics

    41 publications · 1.8K citations

    23

    h-index

  2. The Journal of Physical Chemistry A

    17 publications · 768 citations

    14

    h-index

  3. Journal of Molecular Spectroscopy

    16 publications · 475 citations

    13

    h-index

  4. Molecular Physics

    11 publications · 396 citations

    11

    h-index

  5. Journal of Molecular Structure

    11 publications · 315 citations

    11

    h-index

1–5