Concepedia

Reaction Coordinate Optimization

Reaction Coordinate Optimization is a computational method in theoretical chemistry and molecular simulation that identifies the most probable transition pathways between metastable states by minimizing the energy landscape along a parametrized reaction coordinate.

129

Publications

33.8K

Citations

356

Authors

168

Institutions

Publications per year

2017–2026

22

Variants

Reaction Path Optimization

Parents

Publications

129

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

, , +17

An improved algorithm for reaction path following

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

, , +9

Constrained reaction coordinate dynamics for the simulation of rare events

Emily A. Carter, Giovanni Ciccotti, James T. Hynes et al. · Chemical Physics Letters · 1989 · 1K citations

, , +14

Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier

Stephen J. Klippenstein · The Journal of Chemical Physics · 1992 · 314 citations

, , +14

Construction of a reaction coordinate and a microkinetic model for ethylene epoxidation on silver from DFT calculations and surface science experiments

Suljo Linic · Journal of Catalysis · 2003 · 196 citations

, , +17

1–5 of 129

Authors

356

  1. RE
    Ron Elber

    The University of Texas at Austin, United States

    5 publications · 297 citations

    5

    h-index

  2. RA
    Raymond A. Poirier

    Memorial University of Newfoundland, Canada

    4 publications · 78 citations

    4

    h-index

  3. SV
    Sergei V. Krivov

    University of Leeds, United Kingdom

    4 publications · 175 citations

    4

    h-index

  4. PT
    Pratyush Tiwary

    University of Maryland, College Park, United States

    4 publications · 137 citations

    4

    h-index

  5. ML
    Min‐Hsiung Lien

    National Chung Hsing University, Taiwan

    3 publications · 92 citations

    3

    h-index

1–5 of 356

Institutions

168

  1. The University of Texas at Austin

    Austin, United States

    5 h-index

    20 publications

    921 citations

  2. University of California, Santa Barbara

    Santa Barbara, United States

    4 h-index

    7 publications

    452 citations

  3. Institute for Molecular Science

    Okazaki, Japan

    4 h-index

    9 publications

    599 citations

  4. University of Leeds

    Leeds, United Kingdom

    4 h-index

    5 publications

    202 citations

  5. Memorial University of Newfoundland

    St. John's, Canada

    4 h-index

    9 publications

    166 citations

  6. Columbia University

    New York, United States

    4 h-index

    6 publications

    228 citations

  7. Beijing Normal University

    Beijing, China

    3 h-index

    8 publications

    152 citations

  8. Cornell University

    Ithaca, United States

    3 h-index

    10 publications

    475 citations

1–8 of 168

Venues

  1. The Journal of Chemical Physics

    27 publications · 28.8K citations

    21

    h-index

  2. The Journal of Physical Chemistry A

    18 publications · 704 citations

    15

    h-index

  3. Chemical Physics Letters

    8 publications · 1.3K citations

    8

    h-index

  4. International Journal of Quantum Chemistry

    8 publications · 330 citations

    8

    h-index

  5. Journal of Chemical Theory and Computation

    JCTC · 8 publications · 400 citations

    8

    h-index

1–5