Accounting for environmental effects in ab initio calculations of proton transfer barriers

Journal of Physical Chemistry A

Volumn 104, Issue 35, 2000, Pages 8283-8289

  Lill, Markus A ^a   Hutter, Michael C ^a   Helms, Volkhard ^a  

^a MAX PLANCK INSTITUTE OF BIOPHYSICS   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPUTATIONAL METHODS; ELECTROSTATICS; NITROGEN COMPOUNDS; PHYSICAL CHEMISTRY; POLARIZATION; QUANTUM THEORY; WATER;

IMIDAZOLE; LIGANDS; MULLIKEN CHARGES; POINT CHARGES; QUANTUM CHEMISTRY;

PROTONS;

EID: 0034274389     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001550m     Document Type: Article

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