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Volumn 115, Issue 1, 2001, Pages 62-72

The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

(5) Vreven, Thom a Mennucci, Benedetta b Da Silva, Clarissa O b Morokuma, Keiji a Tomasi, Jacopo b

a EMORY UNIVERSITY (United States)

b UNIVERSITY OF PISA (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CHEMICAL BONDS; CONTINUUM MECHANICS; FREE ENERGY; GROUND STATE; HAMILTONIANS; MAGNETIC MOMENTS; NUCLEAR MAGNETIC RESONANCE; QUANTUM THEORY; SOLUTIONS; WAVE EQUATIONS;

HYBRID MOLECULAR ORBITALS;

MOLECULAR DYNAMICS;

EID: 84962383337 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1376127 Document Type: Article

Times cited : (199)

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