Concepedia

Reaction Selectivity Modeling

Reaction Selectivity Modeling is a computational or mathematical framework within reaction mechanism modeling that specifically predicts or rationalizes the preferential formation of one reaction product over competing alternatives under given conditions.

55

Publications

2.4K

Citations

201

Authors

84

Institutions

Publications per year

2017–2026

13

Parents

Publications

55

The Isoinversion Principle—a General Model of Chemical Selectivity

Helmut Buschmann, Hans‐Dieter Scharf, Norbert Hoffmann et al. · Angewandte Chemie International Edition in English · 1991 · 344 citations

, , +15

Do we fully understand what controls chemical selectivity?

Julia Rehbein, Barry K. Carpenter · Physical Chemistry Chemical Physics · 2011 · 201 citations

, , +15

Data-Driven Multi-Objective Optimization Tactics for Catalytic Asymmetric Reactions Using Bisphosphine Ligands

Jordan J. Dotson, Lucy van Dijk, Jacob C. Timmerman et al. · Journal of the American Chemical Society · 2022 · 109 citations · Full text

, , +17

A Structure−Reactivity Relationship for Single Walled Carbon Nanotubes Reacting with 4-Hydroxybenzene Diazonium Salt

Nitish Nair, Woo‐Jae Kim, Monica Lee Usrey et al. · Journal of the American Chemical Society · 2007 · 107 citations

, , +17

Chemical reactivity and selectivity using Fukui functions: basis set and population scheme dependence in the framework of B3LYP theory

P. Thanikaivelan, J. Padmanabhan, V. Subramanian et al. · Theoretical Chemistry Accounts · 2002 · 88 citations

, , +15

1–5 of 55

Authors

201

  1. PR
    Paul Rys

    ETH Zurich, Switzerland

    3 publications · 112 citations

    3

    h-index

  2. MS
    Matthew S. Sigman

    University of Utah, United States

    2 publications · 191 citations

    2

    h-index

  3. AP
    Alan P. Marchand

    University of North Texas, United States

    1 publications · 33 citations

    1

    h-index

  4. IA
    Ilia A. Guzei

    University of Wisconsin–Madison, United States

    1 publications · 44 citations

    1

    h-index

  5. SD
    Scott D. Kahn

    University of California, Irvine, United States

    1 publications · 26 citations

    1

    h-index

1–5 of 201

Institutions

84

  1. ETH Zurich

    Zurich, Switzerland

    3 h-index

    5 publications

    180 citations

  2. Rutgers, The State University of New Jersey

    New Brunswick, United States

    2 h-index

    5 publications

    132 citations

  3. University of Cambridge

    Cambridge, United Kingdom

    2 h-index

    5 publications

    87 citations

  4. University of Leeds

    Leeds, United Kingdom

    2 h-index

    3 publications

    57 citations

  5. Centre National de la Recherche Scientifique

    Paris, France

    2 h-index

    6 publications

    153 citations

  6. University of Illinois Urbana-Champaign

    Urbana, United States

    2 h-index

    5 publications

    454 citations

  7. University of Utah

    Salt Lake City, United States

    2 h-index

    7 publications

    682 citations

  8. Consejo Nacional de Investigaciones Científicas y Técnicas

    Buenos Aires, Argentina

    2 h-index

    10 publications

    225 citations

1–8 of 84

Venues

  1. Chemical Engineering Science

    5 publications · 141 citations

    5

    h-index

  2. Chemical Science

    4 publications · 124 citations

    4

    h-index

  3. Journal of the American Chemical Society

    JACS · 4 publications · 301 citations

    4

    h-index

  4. The Journal of Organic Chemistry

    JOC · 2 publications · 59 citations

    2

    h-index

  5. AIChE Journal

    2 publications · 49 citations

    2

    h-index

1–5