Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)-Reference-Cited by-同舟云学术

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)

Published:2014-05-08 Issue:11 Volume:5 Page:1785-1789
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Brandenburg Jan Gerit¹,Grimme Stefan¹

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jz500755u

Reference47 articles.

1. Conformational Polymorphism

2. Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

3. Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction

4. Crystal structure prediction from first principles

5. Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods

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