Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules-Reference-Cited by-同舟云学术

Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules

Published:2007-06-08 Issue:26 Volume:111 Page:5743-5750
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Cai Zheng-Li¹,Lopez Philip¹,Reimers Jeffrey R.¹,Cui Qiang¹,Elstner Marcus¹

Affiliation:

1. School of Chemistry, The University of Sydney, NSW 2006, Australia, Department of Chemistry and Theoretical Chemistry Institute, University of WisconsinMadison, Madison, Wisconsin 53706, Theoretical Physics, Faculty of Science, University of Paderborn, D-33098 Paderborn, Germany, and Department of Physical and Theoretical Chemistry, TU Braunschweig, D-38106 Braunschweig, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp071701m

Reference68 articles.

1. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

2. Shear-induced orientation of the body-centered-cubic phase in a diblock copolymer gel

3. A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules

4. Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis

5. A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra

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