Description of halogen bonding in semiempirical quantum‐mechanical and self‐consistent charge density‐functional tight‐binding methods-Reference-Cited by-同舟云学术

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Description of halogen bonding in semiempirical quantum‐mechanical and self‐consistent charge density‐functional tight‐binding methods

Published:2019-04-03 Issue:17 Volume:40 Page:1633-1642
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Řezáč Jan¹^ORCID

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences 166 10 Prague Czech Republic

Funder

Akademie Věd České Republiky

Grantová Agentura České Republiky

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25816

Reference59 articles.

1. Ground states of molecules. 38. The MNDO method. Approximations and parameters

2. Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

3. Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

4. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

5. DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

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