Concepedia

Reaction Coordinate Mapping

Reaction Coordinate Mapping is a computational method that identifies and quantifies the minimal energy pathway connecting reactants and products in a chemical reaction by constructing a continuous coordinate that traces the evolution of molecular configurations through the transition state, thereby enabling precise analysis of transition state stabilization and reaction dynamics.

210

Publications

12.7K

Citations

657

Authors

271

Institutions

Publications per year

2017–2026

55

Variants

Reaction Path Mapping

Parents

Publications

210

Umbrella sampling

Johannes Kästner · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 1.2K citations

, , +14

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

Electron Flow in Reaction Mechanisms—Revealed from First Principles

Gerald Knizia, Johannes E. M. N. Klein · Angewandte Chemie International Edition · 2015 · 557 citations

, , +16

Variation of the Electrophilicity Index along the Reaction Path

Eduardo Chamorro, Pratim Kumar Chattaraj, Patricio Fuentealba · The Journal of Physical Chemistry A · 2003 · 327 citations · Full text

, , +13

Constituent analysis of the potential gradient along a reaction coordinate. Method and an application to methane + tritium reaction

Kenichi Fukui, Shigekí Kato, Hiroshi Fujimoto · Journal of the American Chemical Society · 1975 · 318 citations

, , +9

1–5 of 210

Authors

657

  1. AT
    Alejandro Toro‐Labbé

    Pontificia Universidad Católica de Chile, Chile

    6 publications · 212 citations

    6

    h-index

  2. GD
    G.J. Davies

    University of York, United Kingdom

    6 publications · 243 citations

    6

    h-index

  3. SC
    Sudip Chakraborty

    Uppsala University, Sweden

    5 publications · 175 citations

    5

    h-index

  4. MJ
    Mehdi Jangi

    Lund University, Sweden

    4 publications · 112 citations

    4

    h-index

  5. RA
    Rajeev Ahuja

    Uppsala University, Sweden

    4 publications · 133 citations

    4

    h-index

1–5 of 657

Institutions

271

  1. Centre National de la Recherche Scientifique

    Paris, France

    7 h-index

    16 publications

    510 citations

  2. Pontificia Universidad Católica de Chile

    Santiago, Chile

    6 h-index

    16 publications

    624 citations

  3. Uppsala University

    Uppsala, Sweden

    6 h-index

    15 publications

    446 citations

  4. University of York

    York, United Kingdom

    6 h-index

    28 publications

    1.1K citations

  5. Freie Universität Berlin

    Berlin, Germany

    5 h-index

    12 publications

    446 citations

  6. University of Illinois Urbana-Champaign

    Urbana, United States

    5 h-index

    17 publications

    1.1K citations

  7. Universitat de Barcelona

    Barcelona, Spain

    5 h-index

    10 publications

    258 citations

  8. Harvard University

    Cambridge, United States

    5 h-index

    11 publications

    838 citations

1–8 of 271

Venues

  1. The Journal of Chemical Physics

    21 publications · 905 citations

    17

    h-index

  2. The Journal of Physical Chemistry A

    19 publications · 1K citations

    15

    h-index

  3. Journal of the American Chemical Society

    JACS · 13 publications · 746 citations

    12

    h-index

  4. Chemical Physics Letters

    11 publications · 1.5K citations

    11

    h-index

  5. Journal of Chemical Theory and Computation

    JCTC · 11 publications · 674 citations

    11

    h-index

1–5