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Ab initio molecular simulations with numeric atom-centered orbitals
Authors: Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xingou; Reuter, Karsten; Scheffler, Matthias
Date of Publication (YYYY-MM-DD): 2009-06-24
Title of Journal: Computer Physics Communications
Volume: 180
Start Page: 2175
End Page: 2196
Document Type: Article
ID: 379901.0
Assessing the efficiency of first-principles basin-hopping sampling
Authors: Gehrke, Ralf; Reuter, Karsten
Date of Publication (YYYY-MM-DD): 2009-02-11
Title of Journal: Physical Review B
Volume: 79
Issue / Number: 8
Start Page: 085412-1
End Page: 085412-10
Document Type: Article
ID: 396222.0
 
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First-principles basin-hopping for the structure determination of atomic clusters
Authors: Gehrke, Ralf
Name of University: Freie Universität Berlin
Place of University: Berlin
Date of Approval (YYYY-MM-DD): 2009-01-26
Document Type: PhD-Thesis
ID: 435412.0
 
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Nature of Ar bonding to small Co+n clusters and its effect on the structure determination by far-infrared absorption spectroscopy
Authors: Gehrke, Ralf; Gruene, Philipp; Fielicke, André; Meijer, Gerard; Reuter, Karsten
Date of Publication (YYYY-MM-DD): 2009-01-20
Title of Journal: Journal of Chemical Physics
Volume: 130
Issue / Number: 3
Start Page: 034306-1
End Page: 034306-11
Document Type: Article
ID: 398747.0
 
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Entries: 1-4  
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