Structure, stability, and dynamics of hydrogen polyoxides

International Journal of Quantum Chemistry

Volumn 111, Issue 7-8, 2011, Pages 1543-1554

  Martins Costa, Marilia ^a   Anglada, Josep M ^b   Ruiz López, Manuel F ^a  

^a NANCY UNIVERSITÉ   (France)

^b INSTITUTE OF ADVANCED CHEMISTRY OF CATALONIA IQAC CSIC   (Spain)

Author keywords

hydrogen polyoxide; molecular dynamics; ozone; QM MM; solvation effects

Indexed keywords

BOND LENGTH; CALCULATIONS; COMPUTER SIMULATION; DYNAMICS; ENTHALPY; FREE ENERGY; GASES; HYDROGEN; MOLECULAR DYNAMICS; OZONE; PROTONS; SOLUTIONS; SOLVATION; SOLVENTS;

AQUEOUS SOLUTIONS; CCSD; DFT LEVELS; DIELECTRIC CONTINUUM; EMPIRICAL FORCE; EXPLICIT MODELS; FORMATION ENTHALPY; GASPHASE; HIGH-LEVEL AB INITIO CALCULATIONS; HYDROGEN BONDS STRENGTH; IMPLICIT MODEL; INTRAMOLECULAR HYDROGEN BOND; MINIMUM-ENERGY GEOMETRY; MOLECULAR DYNAMICS SIMULATIONS; OSCILLATORY BEHAVIORS; POLY OXIDE; PROTON ACCEPTORS; PROTON DONORS; QM/MM; SOLVATION EFFECTS; SOLVENT EFFECTS; SOLVENT MODEL; SOLVENT MOLECULES; STABLE STRUCTURES; STATISTICAL PROBABILITY;

HYDROGEN BONDS;

EID: 84962399002     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22695     Document Type: Article

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