Concepedia

Transition State Modeling

Transition State Modeling is a computational methodology in catalysis modeling and enzyme design that specifically characterizes the high-energy, transient molecular configuration along a reaction pathway to enable the rational design of catalysts or enzymes with enhanced activity and selectivity.

299

Publications

24.7K

Citations

870

Authors

368

Institutions

Publications per year

2017–2026

57

Parents

Publications

299

The synchronous-transit method for determining reaction pathways and locating molecular transition states

Thomas A. Halgren, William N. Lipscomb · Chemical Physics Letters · 1977 · 2K citations

, , +12

How to Conceptualize Catalytic Cycles? The Energetic Span Model

Sebastian Kozuch, Sason Shaik · Accounts of Chemical Research · 2010 · 1.8K citations

, , +17

Some applications of the transition state method to the calculation of reaction velocities, especially in solution

M. G. Evans, Michael Polanyi · Transactions of the Faraday Society · 1935 · 1.8K citations

, , +11

A generalized synchronous transit method for transition state location

Niranjan Govind, Max Petersen, George Fitzgerald et al. · Computational Materials Science · 2003 · 1.3K citations

, , +4

Variational Transition State Theory

Donald G. Truhlar · Annual Review of Physical Chemistry · 1984 · 892 citations

, , +13

1–5 of 299

Authors

870

  1. KN
    K. N. Houk

    University of California, Los Angeles, United States

    9 publications · 583 citations

    9

    h-index

  2. DG
    Donald G. Truhlar

    University of Minnesota, United States

    6 publications · 1.5K citations

    6

    h-index

  3. JM
    Jonathan M. Goodman

    University of Cambridge, United Kingdom

    5 publications · 324 citations

    5

    h-index

  4. IH
    Ian H. Williams

    University of Bath, United Kingdom

    5 publications · 277 citations

    5

    h-index

  5. RB
    Raghavan B. Sunoj

    Indian Institute of Technology Bombay, India

    4 publications · 205 citations

    4

    h-index

1–5 of 870

Institutions

368

  1. Centre National de la Recherche Scientifique

    Paris, France

    10 h-index

    36 publications

    882 citations

  2. University of California, Los Angeles

    Los Angeles, United States

    8 h-index

    22 publications

    906 citations

  3. University of California, Berkeley

    Berkeley, United States

    7 h-index

    20 publications

    4K citations

  4. University of Utah

    Salt Lake City, United States

    7 h-index

    15 publications

    754 citations

  5. University of Minnesota

    Minneapolis, United States

    6 h-index

    19 publications

    1.8K citations

  6. University of Bath

    Bath, United Kingdom

    6 h-index

    11 publications

    586 citations

  7. Emory University

    Atlanta, United States

    5 h-index

    12 publications

    463 citations

  8. University of Cambridge

    Cambridge, United Kingdom

    5 h-index

    14 publications

    1.5K citations

1–8 of 368

Venues

  1. Journal of the American Chemical Society

    JACS · 31 publications · 1.9K citations

    24

    h-index

  2. The Journal of Chemical Physics

    23 publications · 2.9K citations

    19

    h-index

  3. The Journal of Physical Chemistry A

    21 publications · 1.1K citations

    18

    h-index

  4. The Journal of Organic Chemistry

    JOC · 14 publications · 632 citations

    14

    h-index

  5. Chemical Physics Letters

    11 publications · 3.1K citations

    11

    h-index

1–5