Concepedia

Computational Spectral Simulation

Computational Spectral Simulation is a computational method that generates theoretical spectra of chiral molecules by applying quantum mechanical principles and molecular structure data to predict circular dichroism responses, thereby enabling the interpretation and assignment of experimental spectral features through first-principles modeling.

500

Publications

26K

Citations

1.7K

Authors

672

Institutions

Publications per year

2017–2026

122

Parents

Publications

500

EasySpin, a comprehensive software package for spectral simulation and analysis in EPR

Stefan Stoll, Arthur Schweiger · Journal of Magnetic Resonance · 2005 · 6.4K citations

, , +13

Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra

Christian Diedrich, Stefan Grimme · The Journal of Physical Chemistry A · 2003 · 473 citations

, , +17

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

Differentiation of β-Sheet-Forming Structures:  Ab Initio-Based Simulations of IR Absorption and Vibrational CD for Model Peptide and Protein β-Sheets

Jan Kubelka, Timothy A. Keiderling · Journal of the American Chemical Society · 2001 · 300 citations

, , +17

Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra

Petr Bou, Jana Sopkov�, Lucie Bedn�rov� et al. · Journal of Computational Chemistry · 1997 · 243 citations

, , +17

1–5 of 500

Authors

1.7K

  1. PB
    Petr Bouř

    Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry, Czechia

    15 publications · 565 citations

    15

    h-index

  2. VB
    Vincenzo Barone

    Scuola Normale Superiore, Italy

    12 publications · 569 citations

    11

    h-index

  3. TA
    Timothy A. Keiderling

    University of Illinois Chicago, United States

    10 publications · 992 citations

    10

    h-index

  4. FS
    Fabrizio Santoro

    Institute for the Chemistry of OrganoMetallic Compounds, Italy

    9 publications · 336 citations

    9

    h-index

  5. YX
    Yunjie Xu

    University of Alberta, Canada

    8 publications · 337 citations

    8

    h-index

1–5 of 1.7K

Institutions

672

  1. Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

    Prague, Czechia

    16 h-index

    38 publications

    2.3K citations

  2. Scuola Normale Superiore

    Pisa, Italy

    14 h-index

    37 publications

    1.3K citations

  3. Centre National de la Recherche Scientifique

    Paris, France

    12 h-index

    40 publications

    1.6K citations

  4. University of Illinois Chicago

    Chicago, United States

    10 h-index

    22 publications

    1.8K citations

  5. Institute for the Chemistry of OrganoMetallic Compounds

    Sesto Fiorentino, Italy

    10 h-index

    14 publications

    466 citations

  6. University of Alberta

    Edmonton, Canada

    9 h-index

    25 publications

    944 citations

  7. University of Pisa

    Pisa, Italy

    9 h-index

    26 publications

    909 citations

  8. University of Southampton

    Southampton, United Kingdom

    7 h-index

    13 publications

    222 citations

1–8 of 672

Venues

  1. The Journal of Chemical Physics

    43 publications · 1.9K citations

    25

    h-index

  2. The Journal of Physical Chemistry A

    35 publications · 1.7K citations

    20

    h-index

  3. The Journal of Physical Chemistry B

    19 publications · 764 citations

    17

    h-index

  4. Physical Chemistry Chemical Physics

    PCCP · 21 publications · 791 citations

    17

    h-index

  5. Chirality

    25 publications · 626 citations

    17

    h-index

1–5