Literature DB >> 9978089

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

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Abstract

Entities:  

Year:  1995        PMID： 9978089     DOI： 10.1103/physrevb.51.12947

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


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  67 in total

1.  Boltzmann-type distribution of side-chain conformation in proteins.

Authors:  Glenn L Butterfoss; Jan Hermans
Journal:  Protein Sci       Date:  2003-12       Impact factor: 6.725

2.  Exploring local currents in molecular junctions.

Authors:  Gemma C Solomon; Carmen Herrmann; Thorsten Hansen; Vladimiro Mujica; Mark A Ratner
Journal:  Nat Chem       Date:  2010-02-07       Impact factor: 24.427

3.  Symmetry-, time-, and temperature-dependent strength of carbon nanotubes.

Authors:  Traian Dumitrica; Ming Hua; Boris I Yakobson
Journal:  Proc Natl Acad Sci U S A       Date:  2006-03-31       Impact factor: 11.205

4.  Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.

Authors:  Gustavo de M Seabra; Ross C Walker; Marcus Elstner; David A Case; Adrian E Roitberg
Journal:  J Phys Chem A       Date:  2007-05-24       Impact factor: 2.781

5.  Density functional tight binding: values of semi-empirical methods in an ab initio era.

Authors:  Qiang Cui; Marcus Elstner
Journal:  Phys Chem Chem Phys       Date:  2014-07-28       Impact factor: 3.676

6.  Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method.

Authors:  Guishan Zheng; Anders M N Niklasson; Martin Karplus
Journal:  J Chem Phys       Date:  2011-07-28       Impact factor: 3.488

7.  Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

Authors:  Maja Gruden; Ljubica Andjeklović; Akkarapattiakal Kuriappan Jissy; Stepan Stepanović; Matija Zlatar; Qiang Cui; Marcus Elstner
Journal:  J Comput Chem       Date:  2017-07-24       Impact factor: 3.376

8.  Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule.

Authors:  Pedro A Sánchez-Murcia; Alberto Mills; Álvaro Cortés-Cabrera; Federico Gago
Journal:  J Comput Aided Mol Des       Date:  2019-05-31       Impact factor: 3.686

9.  Observation and control of blinking nitrogen-vacancy centres in discrete nanodiamonds.

Authors:  C Bradac; T Gaebel; N Naidoo; M J Sellars; J Twamley; L J Brown; A S Barnard; T Plakhotnik; A V Zvyagin; J R Rabeau
Journal:  Nat Nanotechnol       Date:  2010-04-11       Impact factor: 39.213

10.  Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.

Authors:  Anders S Christensen; Marcus Elstner; Qiang Cui
Journal:  J Chem Phys       Date:  2015-08-28       Impact factor: 3.488
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