Concepedia

Transition State Optimization

Transition State Optimization is a computational chemistry method that identifies the most energetically favorable transition state structure of a chemical reaction by minimizing the activation energy barrier under defined physical constraints.

130

Publications

21.4K

Citations

366

Authors

174

Institutions

Publications per year

2017–2026

33

Parents

Publications

130

An improved algorithm for reaction path following

Carlos A. Gonzalez, H. Bernhard Schlegel · The Journal of Chemical Physics · 1989 · 6.1K citations

, , +9

Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States

Chunyang Peng, H. Bernhard Schlegel · Israel Journal of Chemistry · 1993 · 2.1K citations

, , +8

An algorithm for the location of transition states

Jon Baker · Journal of Computational Chemistry · 1986 · 1.5K citations

, , +15

Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method

Andreas Heyden, Alexis T. Bell, Frerich J. Keil · The Journal of Chemical Physics · 2005 · 1K citations · Full text

, , +13

The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for <i>n</i>-butane conformation and <i>S</i> <i>N</i>2 reaction: RCl+Cl−

Stéphane Humbel, Stefan Sieber, Keiji Morokuma · The Journal of Chemical Physics · 1996 · 671 citations

, , +16

1–5 of 130

Authors

366

  1. HB
    H. Bernhard Schlegel

    Wayne State University, United States

    6 publications · 9.1K citations

    6

    h-index

  2. JK
    Johannes Kästner

    University of Stuttgart, Germany

    5 publications · 1.3K citations

    5

    h-index

  3. MN
    Masataka Nagaoka

    Nagoya University, Japan

    4 publications · 212 citations

    4

    h-index

  4. PM
    Paul M. Zimmerman

    University of Michigan, United States

    4 publications · 712 citations

    4

    h-index

  5. WT
    Walter Thiel

    Max-Planck-Institut für Kohlenforschung, Germany

    4 publications · 1.2K citations

    4

    h-index

1–5 of 366

Institutions

174

  1. Wayne State University

    Detroit, United States

    6 h-index

    10 publications

    17.7K citations

  2. Max-Planck-Institut für Kohlenforschung

    Mülheim, Germany

    4 h-index

    15 publications

    4.5K citations

  3. University of Michigan

    Ann Arbor, United States

    3 h-index

    6 publications

    1.2K citations

  4. University of Stuttgart

    Stuttgart, Germany

    3 h-index

    7 publications

    385 citations

  5. Nagoya University

    Nagoya, Japan

    3 h-index

    8 publications

    314 citations

  6. McGill University

    Montreal, Canada

    3 h-index

    6 publications

    183 citations

  7. Universitat de Barcelona

    Barcelona, Spain

    3 h-index

    4 publications

    170 citations

  8. University of California, Berkeley

    Berkeley, United States

    3 h-index

    9 publications

    1.5K citations

1–8 of 174

Venues

  1. The Journal of Chemical Physics

    20 publications · 9.7K citations

    16

    h-index

  2. The Journal of Physical Chemistry A

    14 publications · 1.3K citations

    14

    h-index

  3. Journal of Chemical Theory and Computation

    JCTC · 12 publications · 855 citations

    12

    h-index

  4. Journal of Computational Chemistry

    12 publications · 2.4K citations

    12

    h-index

  5. Chemical Physics Letters

    7 publications · 1.1K citations

    7

    h-index

1–5