Spectroscopic properties of formaldehyde in aqueous solution: Insights from car-parrinello and TDDFT/CASPT2 calculations

Journal of Chemical Theory and Computation

Volumn 6, Issue 11, 2010, Pages 3403-3409

  Lupieri, Paola ^a,b,c   Ippoliti, Emiliano ^a,b   Altoè, Piero ^d   Garavelli, Marco ^d   Mwalaba, M ^e,f   Carloni, Paolo ^a,b,c,g  

^a German Research School for Simulation Sciences GmbH   (Germany)

^b RWTH AACHEN UNIVERSITY   (Germany)

^c SISSA   (Italy)

^d UNIVERSITY OF BOLOGNA   (Italy)

^e ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^f DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^g UNIVERSITY OF ZAMBIA   (Zambia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78149424118     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct100384f     Document Type: Article

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