Density functional simulations of phases of elements

CoordinatorJones, Robert O.
Grant period2012-11-01 - 2016-10-31
Funding bodyVSR/JARA
IdentifierG:(DE-Juel1)jiff37_20121101

Structure and dynamics in large biological molecules using nucleotide hydrolysis as energy source

Note: JSC computation time grant
 

Recent Publications

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Crystallization of supercooled liquid antimony: A density functional study
Physical review / B 96(18), 184102 () [10.1103/PhysRevB.96.184102] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Density functional study of structure and dynamics in liquid antimony and Sb n clusters
The journal of chemical physics 146(19), 194502 () [10.1063/1.4983219] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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pyMolDyn: Identification, structure, and properties of cavities/vacancies in condensed matter and molecules
Journal of computational chemistry 38(6), 389 - 394 () [10.1002/jcc.24697]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Collective excitations and viscosity in liquid Bi
The journal of chemical physics 145(18), 184502 () [10.1063/1.4965429] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Density functional theory: Its origins, rise to prominence, and future
Reviews of modern physics 87(3), 897 - 923 () [10.1103/RevModPhys.87.897] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
The journal of chemical physics 141(19), 194503 () [10.1063/1.4901525] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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 Record created 2013-12-02, last modified 2017-04-20



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