Insights into the structure and dynamics of liquid water: A comparative study of conventional QM/MM and ONIOM-XS MD simulations

Journal of Molecular Liquids

Volumn 174, Issue , 2012, Pages 26-33

  Thaomola, Sukhontip ^a   Tongraar, Anan ^a   Kerdcharoen, Teerakiat ^b  

^a SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^b Mahidol University ^*  (Thailand)

Author keywords

Liquid water; MD; ONIOM XS; QM MM

Indexed keywords

BASIS SETS; COMPARATIVE STUDIES; DYNAMICAL PROPERTIES; HARTREE-FOCK LEVELS; LIQUID WATER; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NEAREST-NEIGHBORS; ONIOM-XS; QM/MM; STRUCTURAL ARRANGEMENT; STRUCTURE AND DYNAMICS; WATER EXCHANGE; WATER MOLECULE;

HYDROGEN BONDS; MENDELEVIUM; MOLECULAR DYNAMICS; MOLECULES;

LIQUIDS;

EID: 84865327168     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molliq.2012.07.024     Document Type: Article

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