Concepedia

First-solvation Shell Structure

First-Solvation Shell Structure is a structural construct in solvation theory that denotes the spatial arrangement of solvent molecules directly coordinated to a solute ion or molecule, distinguished from more distant solvent layers by its well-defined, local geometry and strong, short-range intermolecular interactions.

393

Publications

23K

Citations

1.1K

Authors

475

Institutions

Publications per year

2017–2026

59

Variants

First Solvation ShellPrimary Solvation Shell

Parents

Publications

393

Flexible simple point-charge water model with improved liquid-state properties

Yujie Wu, Harald L. Tepper, Gregory A. Voth · The Journal of Chemical Physics · 2006 · 1.3K citations

, , +17

Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C

S. Koneshan, Jayendran C. Rasaiah, R. M. Lynden‐Bell et al. · The Journal of Physical Chemistry B · 1998 · 952 citations

, , +16

First Solvation Shell of the Cu(II) Aqua Ion: Evidence for Fivefold Coordination

Alfredo Pasquarello, Ingrid Petri, Philip S. Salmon et al. · Science · 2001 · 396 citations · Full text

, , +17

Parameterization of Highly Charged Metal Ions Using the 12-6-4 LJ-Type Nonbonded Model in Explicit Water

Pengfei Li, Lin Frank Song, Kenneth M. Merz · The Journal of Physical Chemistry B · 2014 · 393 citations · Full text

, , +16

The quantum dynamics of an excess proton in water

John Lobaugh, Gregory A. Voth · The Journal of Chemical Physics · 1996 · 353 citations

, , +16

1–5 of 393

Authors

1.1K

  1. BM
    Bernd M. Rode

    Universität Innsbruck, Austria

    12 publications · 244 citations

    11

    h-index

  2. ML
    Michael L. Klein

    University of Pennsylvania, United States

    7 publications · 506 citations

    7

    h-index

  3. LK
    Larry Kevan

    University of Houston, United States

    7 publications · 307 citations

    7

    h-index

  4. GW
    Georges Wipff

    Institut de Chimie, France

    6 publications · 300 citations

    6

    h-index

  5. PD
    P. D’Angelo

    Sapienza University of Rome, Italy

    6 publications · 250 citations

    6

    h-index

1–5 of 1.1K

Institutions

475

  1. Centre National de la Recherche Scientifique

    Paris, France

    20 h-index

    104 publications

    4.1K citations

  2. Universität Innsbruck

    Innsbruck, Austria

    13 h-index

    50 publications

    1.3K citations

  3. Pacific Northwest National Laboratory

    Richland, United States

    12 h-index

    32 publications

    2.1K citations

  4. University of California, Berkeley

    Berkeley, United States

    11 h-index

    31 publications

    2.3K citations

  5. Sapienza University of Rome

    Rome, Italy

    8 h-index

    26 publications

    933 citations

  6. Commissariat à l'Énergie Atomique et aux Énergies Alternatives

    Paris, France

    8 h-index

    28 publications

    1.8K citations

  7. Université Grenoble Alpes

    Saint-Martin-d'Hères, France

    8 h-index

    22 publications

    1.1K citations

  8. Lawrence Livermore National Laboratory

    Livermore, United States

    7 h-index

    17 publications

    1.6K citations

1–8 of 475

Venues

  1. The Journal of Chemical Physics

    104 publications · 7.9K citations

    48

    h-index

  2. The Journal of Physical Chemistry B

    69 publications · 4.4K citations

    35

    h-index

  3. The Journal of Physical Chemistry A

    47 publications · 2.4K citations

    27

    h-index

  4. Physical Chemistry Chemical Physics

    PCCP · 27 publications · 823 citations

    19

    h-index

  5. Journal of Chemical Theory and Computation

    JCTC · 13 publications · 665 citations

    12

    h-index

1–5