Prediction of hydrogen positions in complex structures

Zeitschrift fur Kristallographie

Volumn 216, Issue 2, 2001, Pages 99-104

  Milman, V ^a   Winkler, B ^a  

^a UNIVERSITY OF KIEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CESIUM; COPPER; HYDROGEN; LITHIUM; PHOSPHORANE DERIVATIVE; SELENITE;

ARTICLE; HYDROGEN BOND; MODEL; PREDICTION;

EID: 0035133711     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.216.2.99.20333     Document Type: Article

References (20)

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6. Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total energy calculations
7. Electronic structure, properties and phase stability of inorganic crystals: A pseudopotential plane-wave study
8. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
9. Efficacious form for model pseudopotentials
10. Special points for Brillouin-zone integration
11. General methods for geometry and wave function optimization
12. 2: Synthesis and crystal structure
13. Refinement of the crystal structure of botallackite
14. 3-Typ und zu LiOH
15. Neubestimmung der kristallstruktur des lithiumamids
16. 2. Moden molekularer packung bei tiefer temperatur
17. 4: A variant of the general tridymite structure
18. 3