Isotopic hydration of cellobiose: Vibrational spectroscopy and dynamical simulations

Journal of Physical Chemistry A

Volumn 115, Issue 34, 2011, Pages 9498-9509

  Pincu, Madeleine ^a   Cocinero, Emilio J ^b   Mayorkas, Nitzan ^c   Brauer, Brina ^d   Davis, Benjamin G ^e   Gerber, R Benny ^a,d   Simons, John P ^e  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^c BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

^d HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^e UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANHARMONIC; ANHARMONICITIES; BEAM CONDITIONS; BOUND WATER MOLECULES; CELLOBIOSE; CLASSICAL MOLECULAR DYNAMICS; DENSITY FUNCTIONALS; DOUBLE RESONANCE; DYNAMICAL SIMULATION; EXPERIMENTAL DATA; FORCE FIELDS; FUNDAMENTAL BUILDING BLOCKS; GASPHASE; GLYCOSIDIC LINKAGES; INTERMOLECULAR HYDROGEN BONDING; LOW TEMPERATURES; ON-THE-FLY; POTENTIAL WELLS; SELF-CONSISTENT FIELD CALCULATIONS; STRUCTURAL MOTION; TRANS CONFORMATIONS; WATER MOLECULE;

CALCULATIONS; DISPERSIONS; HYDRATION; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES; ORGANIC COMPOUNDS; RIGID STRUCTURES; STRUCTURAL DYNAMICS; SUGARS; VIBRATIONAL SPECTROSCOPY;

CONFORMATIONS;

CELLOBIOSE; DEUTERIUM; LACTOSE; WATER;

ARTICLE; CHEMISTRY; CONFORMATION; GAS; HYDROGEN BOND; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; SPECTROSCOPY; TEMPERATURE; VIBRATION;

CELLOBIOSE; CHEMISTRY, PHYSICAL; DEUTERIUM; GASES; HYDROGEN BONDING; LACTOSE; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; SPECTRUM ANALYSIS; TEMPERATURE; VIBRATION; WATER;

EID: 80052253647     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp112109p     Document Type: Article

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