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Bearpark, Michael J., Robb, Michael A., Bernardi, Fernando, Olivucci, Massimo (1994) Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons. Chemical Physics Letters, 217. 513-519 doi:10.1016/0009-2614(93)e1433-h

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Reference TypeJournal (article/letter/editorial)
TitleMolecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons
JournalChemical Physics Letters
AuthorsBearpark, Michael J.Author
Robb, Michael A.Author
Bernardi, FernandoAuthor
Olivucci, MassimoAuthor
Year1994 (January)Volume217
PublisherElsevier BV
DOIdoi:10.1016/0009-2614(93)e1433-hSearch in ResearchGate
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Mindat Ref. ID5890577Long-form Identifiermindat:1:5:5890577:3
GUID0
Full ReferenceBearpark, Michael J., Robb, Michael A., Bernardi, Fernando, Olivucci, Massimo (1994) Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons. Chemical Physics Letters, 217. 513-519 doi:10.1016/0009-2614(93)e1433-h
Plain TextBearpark, Michael J., Robb, Michael A., Bernardi, Fernando, Olivucci, Massimo (1994) Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons. Chemical Physics Letters, 217. 513-519 doi:10.1016/0009-2614(93)e1433-h
In(n.d.) Chemical Physics Letters Vol. 217. Elsevier BV

See Also

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Smith, Barry R., Bearpark, Michael J., Robb, Michael A., Bernardi, Fernando, Olivucci, Massimo (1995) ‘Classical wavepacket’ dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene. Chemical Physics Letters, 242. 27-32 doi:10.1016/0009-2614(95)00718-j
Bearpark, Michael J., Bernardi, Fernando, Olivucci, Massimo, Robb, Michael A. (1997) Benchmarking the Molecular Mechanics−Valence Bond Method:  Photophysics of Styrene and Indene. The Journal of Physical Chemistry A, 101 (45). 8395-8401 doi:10.1021/jp971733h
Celani, Paolo, Robb, Michael A., Garavelli, Marco, Bernardi, Fernando, Olivucci, Massimo (1995) Geometry optimisation on a hypersphere. Application to finding reaction paths from a conical intersection. Chemical Physics Letters, 243. 1-8 doi:10.1016/0009-2614(95)00821-k
Bernardi, Fernando, Olivucci, Massimo, McDouall, Joseph J. W., Robb, Michael A. (1988) Parametrization of a Heitler–London valence bond Hamiltonian from complete‐active‐space self‐consistent‐field computations: An application to chemical reactivity. The Journal of Chemical Physics, 89 (10). 6365-6375 doi:10.1063/1.455404
Klein, Stéphane, Bearpark, Michael J., Smith, Barry R., Robb, Michael A., Olivucci, Massimo, Bernardi, Fernando (1998) Mixed state `on the fly' non-adiabatic dynamics: the role of the conical intersection topology. Chemical Physics Letters, 292. 259-266 doi:10.1016/s0009-2614(98)00681-2
Ragazos, Ioannis N., Robb, Michael A., Bernardi, Fernando, Olivucci, Massimo (1992) Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian. Chemical Physics Letters, 197. 217-223 doi:10.1016/0009-2614(92)85758-3
Bearpark, Michael J., Celani, Paolo, Jolibois, Franck, Olivucci, Massimo, Robb, Michael A., Bernardi, Fernando (1999) Characterization of the indacene S0/S1 conical intersection: An MMVB and CASSCF study. Molecular Physics, 96. 645-652 doi:10.1080/00268979909483001
Clifford, Simon, Bearpark, Michael J., Robb, Michael A. (1996) A hybrid MC-SCF method: generalised valence bond (GVB) with complete active space SCF (CASSCF). Chemical Physics Letters, 255. 320-326 doi:10.1016/0009-2614(96)00365-x
Bernardi, Fernando, Olivucci, Massimo, Robb, Michael A. (1992) Simulation of MC-SCF results on covalent organic multi-bond reactions: molecular mechanics with valence bond (MM-VB) Journal Of The American Chemical Society, 114 (5) 1606-1616 doi:10.1021/ja00031a011
Bernardi, Fernando, Olivucci, Massimo, Poggi, Gabriella, Robb, Michael A., Tonachini, Glauco (1988) An MC SCF study of the nucleophilic addition of OH− to ethene and formaldehyde. Chemical Physics Letters, 144. 141-144 doi:10.1016/0009-2614(88)87105-7
Wilsey, Sarah, Bearpark, Michael J., Bernardi, Fernando, Olivucci, Massimo, Robb, Michael A. (1996) The Role of Degenerate Biradicals in the Photorearrangement of Acylcyclopropenes to Furans. Journal Of The American Chemical Society, 118 (18) 4469-4479 doi:10.1021/ja953726h
 
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