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There are 18555 results for: content related to: Establishing Consistent van der Waals Volumes of Polyatomic Ions from Crystal Structures

  1. The sizes of molecules—revisited

    Journal of Physical Organic Chemistry

    Volume 16, Issue 7, July 2003, Pages: 398–408, Yizhak Marcus

    Version of Record online : 24 JUN 2003, DOI: 10.1002/poc.651

  2. A novel set of β-N-biaryl ether sulfonamide hydroxamates as potential MMPs inhibitors: Molecular dynamics simulations and molecular properties evaluation

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3374–3389, Kely Medeiros Turra, Kerly Fernanda Mesquita Pasqualoto and Silvia Berlanga de Moraes Barros

    Version of Record online : 19 JUN 2012, DOI: 10.1002/qua.24222

  3. Cold unfolding of β-hairpins: A molecular-level rationalization

    Proteins: Structure, Function, and Bioinformatics

    Volume 79, Issue 6, June 2011, Pages: 1739–1746, Angelo Riccio and Giuseppe Graziano

    Version of Record online : 4 APR 2011, DOI: 10.1002/prot.22997

  4. Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2273–2289, Trent E. Balius, Sudipto Mukherjee and Robert C. Rizzo

    Version of Record online : 3 MAY 2011, DOI: 10.1002/jcc.21814

  5. Coefficients of molecular packing and intrinsic birefringence of aromatic polyimides estimated using refractive indices and molecular polarizabilities

    Journal of Polymer Science Part B: Polymer Physics

    Volume 42, Issue 12, 15 June 2004, Pages: 2354–2366, Yoshiharu Terui and Shinji Ando

    Version of Record online : 6 MAY 2004, DOI: 10.1002/polb.20114

  6. Solvent evaluation for desulfurization and denitrification of gas oil using performance and industrial usability indices

    AIChE Journal

    Volume 61, Issue 7, July 2015, Pages: 2257–2267, Sunil Kumar, Vimal Chandra Srivastava, Shrikant Madhusudan Nanoti and Abhishek Kumar

    Version of Record online : 8 APR 2015, DOI: 10.1002/aic.14809

  7. A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure

    Journal of Computational Chemistry

    Volume 36, Issue 30, November 15, 2015, Pages: 2246–2259, Roberto Cammi

    Version of Record online : 21 OCT 2015, DOI: 10.1002/jcc.24206

  8. van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface

    Journal of Computational Chemistry

    Volume 35, Issue 31, December 5, 2014, Pages: 2263–2271, Damien J. Carter and Andrew L. Rohl

    Version of Record online : 6 OCT 2014, DOI: 10.1002/jcc.23745

  9. V

    Molecular Descriptors for Chemoinformatics: Volume I: Alphabetical Listing / Volume II: Appendices, References, Volume 41

    Roberto Todeschini, Viviana Consonni, Pages: 835–873, 2010

    Published Online : 12 FEB 2010, DOI: 10.1002/9783527628766.ch22

  10. Aromatic Polyamides Density from Molecular Dynamics Simulation

    Macromolecular Symposia

    Volume 325-326, Issue 1, March 2013, Pages: 120–124, José Luis Santiago García, María Isabel Loría Bastarrachea and Manuel de Jesús Aguilar Vega

    Version of Record online : 15 APR 2013, DOI: 10.1002/masy.201200036

  11. On the effect of hydrostatic pressure on the conformational stability of globular proteins

    Biopolymers

    Volume 103, Issue 12, December 2015, Pages: 711–718, Giuseppe Graziano

    Version of Record online : 24 SEP 2015, DOI: 10.1002/bip.22736

  12. Combination of scoring functions improves discrimination in protein–protein docking

    Proteins: Structure, Function, and Bioinformatics

    Volume 53, Issue 4, 1 December 2003, Pages: 840–854, John Murphy, David W. Gatchell, Jahnavi C. Prasad and Sandor Vajda

    Version of Record online : 22 OCT 2003, DOI: 10.1002/prot.10473

  13. Induced Chiroptical Changes of a Water-Soluble Cryptophane by Encapsulation of Guest Molecules and Counterion Effects

    Chemistry - A European Journal

    Volume 16, Issue 15, April 19, 2010, Pages: 4507–4518, Aude Bouchet, Thierry Brotin, Dominique Cavagnat and Thierry Buffeteau

    Version of Record online : 16 MAR 2010, DOI: 10.1002/chem.200902740

  14. R–Z

    Handbook of Molecular Descriptors

    Roberto Todeschini, Viviana Consonni, Pages: 366–510, 2008

    Published Online : 4 MAR 2008, DOI: 10.1002/9783527613106.ch1d

  15. FimH Antagonists: Structure–Activity and Structure–Property Relationships for Biphenyl α-D-Mannopyranosides

    ChemMedChem

    Volume 7, Issue 8, August 2012, Pages: 1404–1422, Lijuan Pang, Simon Kleeb, Dr. Katrin Lemme, Dr. Said Rabbani, Dr. Meike Scharenberg, Adam Zalewski, Florentina Schädler, Dr. Oliver Schwardt and Prof. Dr. Beat Ernst

    Version of Record online : 29 MAY 2012, DOI: 10.1002/cmdc.201200125

  16. Beta-decomposition for the volume and area of the union of three-dimensional balls and their offsets

    Journal of Computational Chemistry

    Volume 33, Issue 13, 15 May 2012, Pages: 1252–1273, Deok-Soo Kim, Joonghyun Ryu, Hayong Shin and Youngsong Cho

    Version of Record online : 7 MAR 2012, DOI: 10.1002/jcc.22956

  17. I–Q

    Handbook of Molecular Descriptors

    Roberto Todeschini, Viviana Consonni, Pages: 227–365, 2008

    Published Online : 4 MAR 2008, DOI: 10.1002/9783527613106.ch1c

  18. Binding of CO2 by a Mes2PCH2CH2B(C6F5)2 Species: An Involvement of the Ground State Species in a Low-Energy Pathway

    Chemistry - A European Journal

    Volume 19, Issue 49, December 2, 2013, Pages: 16512–16517, Maoping Pu and Prof. Timofei Privalov

    Version of Record online : 4 NOV 2013, DOI: 10.1002/chem.201303297

  19. BetaVoid: Molecular voids via beta-complexes and Voronoi diagrams

    Proteins: Structure, Function, and Bioinformatics

    Volume 82, Issue 9, September 2014, Pages: 1829–1849, Jae-Kwan Kim, Youngsong Cho, Roman A Laskowski, Seong Eon Ryu, Kokichi Sugihara and Deok-Soo Kim

    Version of Record online : 20 MAR 2014, DOI: 10.1002/prot.24537

  20. A

    Molecular Descriptors for Chemoinformatics: Volume I: Alphabetical Listing / Volume II: Appendices, References, Volume 41

    Roberto Todeschini, Viviana Consonni, Pages: 1–38, 2010

    Published Online : 12 FEB 2010, DOI: 10.1002/9783527628766.ch1