Ab initio molecular dynamics and quasichemical study of H+(aq)

Proceedings of the National Academy of Sciences of the United States of America

Volumn 102, Issue 19, 2005, Pages 6704-6708

  Asthagiri, D ^a   Pratt, L R ^a   Kress, J D ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Eigen cation; Zundel cation

Indexed keywords

PROTON;

AB INITIO CALCULATION; ARTICLE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; ELECTRON; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTON TRANSPORT; STRUCTURE ANALYSIS; THERMODYNAMICS;

BIOPHYSICS; CATIONS; CHEMISTRY; COMPUTER SIMULATION; ELECTRONS; ELECTROSTATICS; IONS; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; OXYGEN; PROTEIN CONFORMATION; PROTONS; SOLVENTS; THERMODYNAMICS; TIME FACTORS; WATER;

EID: 18744399310     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0408071102     Document Type: Article

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