Proton motion and proton transfer in the formamidine - Formic acid complex: An ab initio projector augmented wave molecular dynamics study

Chemistry - A European Journal

Volumn 7, Issue 8, 2001, Pages 1606-1613

  Simperler, Alexandra ^a   Mikenda, Werner ^a   Schwarz, Karlheinz ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Ab initio calculations; Hydrogen bonds; Hydrogen transfer; Molecular dynamics; Projector augmented wave method; Proton transfer

Indexed keywords

HIGH TEMPERATURE EFFECTS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION;

PROJECTOR AUGMENTED WAVE (PAW) METHOD;

PROTONS;

FORMAMIDINE; FORMIC ACID DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL BOND; COMPLEX FORMATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PROTON TRANSPORT; WAVEFORM;

EID: 0035901669     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20010417)7:8<1606::AID-CHEM16060>3.0.CO;2-G     Document Type: Article

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