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Modern quantum chemistry with [Open]Molcas.
Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, Larsson ED, Lindh R, Lundberg M, Malmqvist PÅ, Nenov A, Norell J, Odelius M, Olivucci M, Pedersen TB, Pedraza-González L, Phung QM, Pierloot K, Reiher M, Schapiro I, Segarra-Martí J, Segatta F, Seijo L, Sen S, Sergentu DC, Stein CJ, Ungur L, Vacher M, Valentini A, Veryazov V. Aquilante F, et al. Among authors: garavelli m. J Chem Phys. 2020 Jun 7;152(21):214117. doi: 10.1063/5.0004835. J Chem Phys. 2020. PMID: 32505150
Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection This work was supported by the Università di Siena (P.A.R. 99/00), the Università di Bologna (MURST ex-60 %), NATO (CRG 950748), and HFSP (RG 0229/2000-M).
Garavelli M, Bernardi F, Moliner V, Olivucci M. Garavelli M, et al. Angew Chem Int Ed Engl. 2001 Apr 17;40(8):1466-1468. Angew Chem Int Ed Engl. 2001. PMID: 11317304 No abstract available.
A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene.
Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Garavelli M, et al. J Comput Chem. 2003 Aug;24(11):1357-63. doi: 10.1002/jcc.10278. J Comput Chem. 2003. PMID: 12827677
The method is demonstrated for the photoisomerization of s-cis butadiene, and we explain how the correction terms that enabled a successful MMVB dynamics study [Garavelli, M.; Bernardi, F.; Olivucci, M.; Bearpark, M. J.; Klein, S.; Robb, M. ...
The method is demonstrated for the photoisomerization of s-cis butadiene, and we explain how the correction terms that enabled a successful …
167 results