Concepedia

Excited-state Geometry Optimization

Excited-State Geometry Optimization is a computational chemistry procedure that determines the equilibrium molecular structure of a molecule in an electronically excited state by minimizing its energy with respect to nuclear coordinates within the framework of quantum mechanical theories.

89

Publications

5.1K

Citations

259

Authors

145

Institutions

Publications per year

2017–2026

18

Parents

Publications

89

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)

Benjamin G. Levine, Joshua D. Coe, Todd J. Martı́nez · The Journal of Physical Chemistry B · 2007 · 424 citations

, , +14

Geometric derivatives of excitation energies using SCF and DFT

Carole Van Caillie, Roger D. Amos · Chemical Physics Letters · 1999 · 404 citations

, , +12

Ab initio studies on the photophysics of the guanine–cytosine base pair

Andrzej L. Sobolewski, Wolfgang Domcke · Physical Chemistry Chemical Physics · 2004 · 294 citations

, , +15

Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory

Mahito Chiba, Takao Tsuneda, Kimihiko Hirao · The Journal of Chemical Physics · 2006 · 209 citations

, , +14

Consideration of Molecular Structure in the Excited State to Design New Luminogens with Aggregation‐Induced Emission

Kenta Kokado, Kazuki Sada · Angewandte Chemie International Edition · 2019 · 171 citations

, , +16

1–5 of 89

Authors

259

  1. MK
    Manoj K. Shukla

    Jackson State University, United States

    7 publications · 338 citations

    7

    h-index

  2. JL
    Jerzy Leszczyński

    Jackson State University, United States

    7 publications · 319 citations

    7

    h-index

  3. CF
    Claudia Filippi

    University of Twente, Netherlands

    4 publications · 154 citations

    4

    h-index

  4. DJ
    Denis Jacquemin

    Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation, France

    3 publications · 195 citations

    3

    h-index

  5. AD
    Andreas Dreuw

    Heidelberg University, Germany

    3 publications · 88 citations

    3

    h-index

1–5 of 259

Institutions

145

  1. Jackson State University

    Jackson, United States

    7 h-index

    14 publications

    638 citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    5 h-index

    10 publications

    590 citations

  3. Kyoto University

    Kyoto, Japan

    5 h-index

    11 publications

    669 citations

  4. University of Twente

    Enschede, The Netherlands

    4 h-index

    9 publications

    369 citations

  5. University of Vienna

    Vienna, Austria

    4 h-index

    11 publications

    515 citations

  6. Hokkaido University

    Sapporo, Japan

    4 h-index

    9 publications

    814 citations

  7. University of Pisa

    Pisa, Italy

    3 h-index

    4 publications

    79 citations

  8. Ludwig-Maximilians-Universität München

    Munich, Germany

    3 h-index

    7 publications

    472 citations

1–8 of 145

Venues

  1. The Journal of Physical Chemistry A

    18 publications · 749 citations

    15

    h-index

  2. The Journal of Chemical Physics

    17 publications · 825 citations

    15

    h-index

  3. Journal of Chemical Theory and Computation

    JCTC · 13 publications · 630 citations

    12

    h-index

  4. Chemical Physics Letters

    5 publications · 491 citations

    5

    h-index

  5. The Journal of Physical Chemistry B

    4 publications · 532 citations

    4

    h-index

1–5