Literature DB >> 9982701

Self-consistent order-N density-functional calculations for very large systems.

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Abstract

Year:  1996        PMID： 9982701     DOI： 10.1103/physrevb.53.r10441

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


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  61 in total

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3.  Single-molecular diodes based on opioid derivatives.

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4.  A mechanism for copper inhibition of infectious prion conversion.

Authors:  Daniel L Cox; Jianping Pan; Rajiv R P Singh
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5.  Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons.

Authors:  Chuanyun Xiao; Yingkai Zhang
Journal:  J Chem Phys       Date:  2007-09-28       Impact factor: 3.488

6.  Adsorption of CO on Cu (110) and (100) surfaces using COSMO-based DFT.

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7.  Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs.

Authors:  Attila Bende; Diana Bogdan; Cristina M Muntean; Cristian Morari
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8.  Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study.

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Journal:  J Mol Model       Date:  2011-03-01       Impact factor: 1.810

9.  First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene.

Authors:  Azadeh Khosravi; Abdolhosein Fereidoon; Morteza Ghorbanzadeh Ahangari; Masoud Darvish Ganji; Seyede Negar Emami
Journal:  J Mol Model       Date:  2014-04-29       Impact factor: 1.810

10.  Tetracyanoethylene oxide- functionalized graphene and graphite characterized by Raman and Auger spectroscopy.

Authors:  Liliya V Frolova; Igor V Magedov; Aaron Harper; Sanjiv K Jha; Mekan Ovezmyradov; Gary Chandler; Jill Garcia; Donald Bethke; Eric A Shaner; Igor Vasiliev; Nikolai G Kalugin
Journal:  Carbon N Y       Date:  2015-01-01       Impact factor: 9.594
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