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The Significance of Parameters in Charge Equilibration Models

Published:2011-05-02 Issue:6 Volume:7 Page:1750-1764
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Verstraelen T.¹,Bultinck P.²,Van Speybroeck V.¹,Ayers P. W.³,Van Neck D.¹,Waroquier M.¹

Affiliation:

1. Center for Molecular Modeling, QCMM Alliance Ghent-Brussels, Ghent University, Technologiepark 903, B-9052 Zwijnaarde, Belgium

2. Department of Inorganic and Physical Chemistry, QCMM Alliance Ghent-Brussels, Ghent University, Krijgslaan 281 (S-3), B-9000 Gent, Belgium

3. Department of Chemistry, McMaster University, 1280 Main Street West, Hamilton, Ontario, Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200006e

Reference71 articles.

1. The fundamental nature and role of the electrostatic potential in atoms and molecules

2. Toward an Accurate Modeling of the Water−Zeolite Interaction: Calibrating the DFT Approach

3. Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis

4. Chapter 10 Ion Exchange in Zeolites

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