Water clusters in crystal: Beyond the "hydrogen-bonding graphs"

ChemPhysChem

Volumn 7, Issue 12, 2006, Pages 2453-2455

  Lyssenko, Konstantin A ^a   Nelyubina, Yulia V ^a   Kostyanovsky, R G ^b   Antipin, Mikhail Yu ^a  

^a A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

^b SEMENOV INSTITUTE OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

Cooperative phenomena; Hydrogen bonds; Polyhydrates; Solvent effects; X ray diffraction

Indexed keywords

DISTRIBUTION FUNCTIONS; MOLECULES; SOLVENTS; TOPOLOGY; X RAY DIFFRACTION;

COOPERATIVE PHENOMENON; COOPERATIVITY EFFECTS; HIGHLY ACCURATE; POLYHYDRATES; SOLVENT EFFECTS; SUPRAMOLECULAR ASSEMBLIES; TOPOLOGICAL ANALYSIS; WATER MOLECULE;

HYDROGEN BONDS;

EID: 33845810157     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200600549     Document Type: Article

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26. The dipole moment was calculated for the model density, which was composed only from pseudoatoms of one water molecule while all other atoms were excluded from the total electron density.
27. The dipole moment was obtained within PBE/TZ2p calculation (Priroda) using the experimental geometry. The optimization of amino acid with and/or without SCRF leads to the neutral form that is quit common for amino acids.
28. e(r) - the sum of potential and kinetic energy densities.