Marco Garavelli

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Publications prior to 2004

LISTA COMPLETA DELLE PUBBLICAZIONI DEL DR. MARCO GARAVELLI (fino al 2003)


1. Bernardi, F.; Bottoni, A.; Celani, P.; Garavelli, M.; Olivucci, M.; Ottani, S.; Rossi, I.
“Studio Computazionale CAS-SCF degli stati eccitati dell'esa-1,3,5-trienimmina (tEt-N) e del suo acido coniugato (tEt-N+)”
In Scienza e Supercalcolo al CINECA-Rapporto '93; CINECA: Bologna, 1994; p. 20-25.

2. Celani, P.; Robb, M. A.; Garavelli, M.; Bernardi, F.; Olivucci, M.
“Geometry Optimisation on a hypersphere. Application to finding reaction paths from a conical intersection”
Chemical Physics Letters, 1995, 243, 1-8.

3. Celani, P.; Garavelli, M.; Ottani, S.; Bernardi, F.; Robb, M. A.; Olivucci, M.
“Molecular 'Trigger' for Radiationless Deactivation of Photoexcited Conjugated Hydrocarbons”
Journal of the American Chemical Society, 1995, 117, 11584-11585.

4. Garavelli, M.; Celani, P.; Yamamoto, N.; Bernardi, F.; Robb, M. A.; Olivucci, M.
“The Structure of the Nonadiabatic Photochemical Trans→Cis Isomerizaion Channel in All-Trans Octatetraene”
Journal of the American Chemical Society, 1996, 118, 11656-11657.

5. Garavelli, M.; Celani, P.; Fato, M.; Bearpark, M. J.; Smith, B. R.; Olivucci, M.; Robb, M. A.
“Relaxation Paths from a Conical Intersection: the Mechanism of Product-Formation in the Ciclohexadiene/Hexatriene Photochemical Interconvertion”
Journal of Physical Chemistry A, 1997, 101, 2023-2032.

6. Garavelli, M.; Celani, P.; Bernardi, F.; Robb, M. A.; Olivucci, M.
“The C5H6NH2(+) Protonated Shiff Base: an Ab-initio 'Minimal' Model for Retinal Photoisomerization”
Journal of the American Chemical Society, 1997, 119, 6891-6901.

7. Bernardi, F.; Garavelli, M.; Olivucci, M.; Robb, M. A.
“Trans→Cis Isomerizaion in Long Linear Polyenes as beta-Carotene Models: a Comparative CAS-PT2 and DFT study”
Molecular Physics, 1997, 92, 359-364.

8. Garavelli, M.; Celani, P.; Bernardi, F.; Robb, M. A.; Olivucci, M.
“Force Fields for 'Ultrafast' Photochemistry: The S2(1Bu)→S1(2Ag)→S0(1Ag) Reaction Path for all-trans Hexa 1-3-5 triene”
Journal of the American Chemical Society, 1997, 119, 11487-11494.

9. Vreven, T.; Bernardi, F.; Garavelli, M.; Olivucci, M.; Robb M. A.; Schlegel, H. B.
“Ab initio  Photoisomerization Dynamics of a Simple Retinal Chromophore Model”
Journal of the American Chemical Society, 1997, 119, 12687-12688.

10. Garavelli, M.; Vreven, T.; Celani, P.; Bernardi, F.; Robb M. A.; Olivucci, M.
“Photoisomerization Path for a Realistic Retinal Chromophore Model: the Nonatetraenimminium Cation”
Journal of the American Chemical Society, 1998, 120, 1285-1288.

11. Garavelli, M.; Bernardi, F.; Celani, P.; Robb, M. A.; Olivucci, M.
 “Minimum energy paths in the excited and ground states of short protonated Shiff bases and of the analogous polyenes”
Journal of Photochemistry and Photobiology A: Chemistry, 1998, 114, 109-116.

12. Garavelli, M.
“Photochemical Reaction Pathways in Polyenes and Protonated Schiff Bases”
EPA Newsletter, 1998, 62, 70-71.

13. Garavelli, M.; Bernardi, F.; Olivucci, M.; Vreven, T.; Stephane, K.; Celani, P.; Robb, M. A.
“Potential-energy surfaces for ultrafast photochemistry: Static and dynamic aspects”
Faraday Discussions, 1998, 110, 51-70.

14. Garavelli, M.; Bernardi, F.; Olivucci, M.; Robb, M. A.
“DFT Study of the Reactions between Singlet-Oxygen and a Carotenoid Model”
Journal of the American Chemical Society, 1998, 120, 10210-10222.

15. Garavelli, M.; Bernardi, F.; Olivucci, M.; Robb, M. A.
“Potential Energy Surfaces for Ultrafast Photochemistry: Short Chain Polyenes and Protonated Schiff Bases”
in Ultrafast Phenomena XI, (series: Springer Series in Chemical Physics), T. Elsässer, J. G. Fujimoto, D. Wiersma and W. Zinth, Eds., Springer-Verlag, Heidelberg, Vol. 63, pp. 612, 1998.

16. Garavelli, M.; Bernardi, F.; Robb, M. A.; Olivucci, M.
“The Short-Chain Acroleiniminium and Pentadieniminium Cations: towards a Model for Retinal Photoisomerization. A CASSCF/PT2 Study”
Journal of Molecular Structure: Theochem, 1999, 463, 59-64.

17. Garavelli, M.; Frabboni, B.; Fato, M.; Celani, P.; Bernardi, F.; Robb, M. A., Olivucci, M.
“Photochemistry of Highly Alkylated Dienes: Computational Evidence for a Concerted Formation of Bicyclobutane”
 Journal of the American Chemical Society, 1999, 121, 1537-1545.

18. Garavelli, M.; Smith, B. R.; Bearpark, M. J.; Bernardi, F.; Olivucci, M.; Robb, M. A.
 “Polyene Dynamics on the First Covalent Excited State Leads to Generation of Neutral Soliton Pair by Decay at a Conical Intersection: a CASSCF Study with MM-VB dynamics”
Abstracts of Papers of The American Chemical Societys, 1999, 217, No.Pt2, 84-PHYS.
19. Garavelli, M.; Negri F.; Olivucci, M.
“Initial Excited-State Relaxation of The Isolated 11-Cis Protonated Schiff Base of Retinal: Evidence for In-Plane Motion From Ab Initio Quantum Chemical Simulation of the Resonance Raman Spectrum”
Journal of the American Chemical Society, 1999, 121, 1023-1029.

20. Robb, M. A.; Bearpark, M. J.; Bernardi, F.; Garavelli, M.; Hunt, P.A.; Jolibois, F., Olivucci, M.; Sanchez Galvez, A.
“Combining quantum chemistry and dynamics: Applications to organic photochemistry.
Abstracts of Papers of The American Chemical Societys, 1999, 218, No.Pt2, 66-PHYS

21. Robb, M. A.; Olivucci, M.; Garavelli, M.; Bernardi, F.
“A Computational Strategy for Organic Photochemistry”
in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 2000, Vol. 15 , pp.  87-146.

22. Marco Garavelli, Barry R. Smith, Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci and Michael A. Robb
"Relaxation Paths and Dynamics of Photoexcited Polyene Chains: Evidence for Creation and Annihilation of Neutral Soliton Pairs"
Journal of the American Chemical Society, 2000, 122,  5568-5581.

23. Remedios Gonzalez-Luque, Marco Garavelli, Fernando Bernardi, Manuela Merchán, Michael A. Robb and Massimo Olivucci
"Computational Evidence in Favour of a Two-State Two-Mode Model of the Retinal Chromophore Photoisomerization”
Proceeding of the National Academy of Science USA, 2000, 97, 9379-9384.

24. Michael A. Robb and Marco Garavelli
“CAS-SCF and MM-VB Dynamics: Applications to Organic Photochemistry”
in Reaction and Molecular Dynamics, (series: Lecture Notes in Chemistry), A. Laganà , A. Riganelli, Eds., Springer-Verlag, Berlin Heidelberg, Vol. 75, pp. 150, 2000.

25. Marco Garavelli, Fernando Bernardi, Vicente Moliner,  Massimo Olivucci
“Intrinsically Competitive Photoinduced Polycyclozation and Double-Bond Shift through a Boat like Conical Intersection”
Angewandte Chemie International Edition, 2001, 40, 1466-1468.

26. M. Garavelli, C. S. Page, P. Celani, M. Olivucci, W. E. Schmid, S. A. Trushin, W. Fuss
“Reaction Path of a sub-200 fs Photochemical Electrocyclic Reaction”
J. Phys. Chem. A, 2001, 105, 4458-4469

27. Marco Garavelli, Fernando Bernardi, Massimo Olivucci, Michael J. Bearpark, Stephane Klein, Michael A. Robb
“Product Distribution in the Photolysis of s-cis Butadiene:  A Dynamics Simulation"
J. Phys. Chem. A, 2001, 105, 11496-11504.

28. Marco Garavelli, Fernando Bernardi, Michael A. Robb and Massimo Olivucci
“Computer Simulation of Photoinduced Molecular Motion and Reactivity”
International Journal of  Photoenergy,  2002, 4, 57-68.

29. Luca De Vico, Christopher S. Page, Marco Garavelli, Fernando Bernardi, Riccardo Basosi and Massimo Olivucci
“Reaction Path Analysis of the “Tunable” Photoisomerization Selectivity of Free and Locked Retinal Chromophores”
Journal of the American Chemical Society, 2002, 124, 4124-4134.

30. Fernando Bernardi, Marco Garavelli, Marco Scatizzi, Claudia Tomasini, Valerio Trigari, Marco Crisma, Fernando Formaggio, Cristina Peggion, Claudio Toniolo
“Pseudopeptide Foldamers. The Homo-Oligomers of Pyroglutamic Acid”
Chem. Eur. J., 2002, 8, 2516.

31. Fernando Bernardi, Andrea Bottoni, Marco De Vivo, Marco Garavelli, György Keserü, Gábor Náray-Szabó
“A Hypothetical Mechanism for HIV-1 Integrase Catalytic Action: DFT Modelling of a Bio-mimetic Environment”
Chem. Phys. Lett., 2002, 362, 1-7.

32. Bernardi F, Bottoni A, Garavelli M
“Exploring organic chemistry with DFT: Radical, organo-metallic, and bio-organic applications”
QUANT STRUCT-ACT REL 2002, 21, 128-148.

33. Marco Garavelli, Fernando Bernardi, Alessandro Cembran, Massimo Olivucci
“Retinal Chromophore Photoinduced Molecular Motion and Reactivity: Isolated Conditions and Counterion Effects”
JCMSE,  2002, 2, 431-439.

34. Diego Sampedro Ruiz, Alessandro Cembran, Marco Garavelli, Massimo Olivucci, Werner Fuß
“Structure of the Conical Intersections Driving the Cis-Trans Photoisomerization of Conjugated Molecules”
Photochem. Photobiol. 2002, 76, 622-633.

35. Marco Garavelli, Fernando Bernardi, Alessandro Cembran, Obis Castaño, Luis Manuel Frutos, Manuela Merchán, and Massimo Olivucci
“Cyclooctatetraene Computational Photo and Thermal Chemistry: a Reactivity Model for Conjugated Hydrocarbons”
Journal of the American Chemical Society, 2002, 124, 13770-13789.

36. Claudia Tomasini, Valerio Trigari, Simone Lucarini, Fernando Bernardi, Marco Garavelli, Cristina Peggion, Fernando Formaggio, and Claudio Toniolo
“Pseudopeptide Foldamers. The Homo-oligomers of the Benzyl (4S,5R)-5-Methyl-2-oxo-1,3-oxazolidine-4-carboxylate”
Euro. J. Org. Chem. 2003, 259-267.
37. Gianluigi Luppi, Donato Lanci, Valerio Trigari, Marco Garavelli, Andrea Garelli, and Claudia Tomasini
“Development and Conformational Analysis of a Pseudoproline-Containing β-Turn Mimic”
Journal of Organic Chemistry, 2003, 68, 1982-1993.

38. Marco Garavelli, Fabrizio Ruggeri, Francois Ogliaro, Michael J. Bearpark, Fernando Bernardi, Massimo Olivucci, Michael A. Robb
“A Simple Approach for Improving the Hybrid MM-VB Force field: Application to the Phtoisomerization of s-cis Butadiene ”
Journal of Computational Chemistry, 2003, 24, 1357-1363.

39. R. Galeazzi, M. Garavelli, A. Grandi, M. Monari, G. Porzi, S. Sandri
Unusual peptides containing 2,6-diaminopimelic acid framework. Stereocontrolled synthesis, computational modelling, X-ray analysis. Part 2.
Tetrahedron: Asymmetry, 2003, 14, 2639-2649.

40. Alessandro Cembran, Fernando Bernardi, Massimo Olivucci and Marco Garavelli
“Excited State Singlet Manifold and Oscillatory Features of a Nonatetraeniminium Retinal Chromophore Model”
Journal of the American Chemical Society, 2003, 125, 12509-12519.

41. Martial Boggio-Pasqua*, Marcella Ravaglia, Michael J. Bearpark, Marco Garavelli‡ and Michael A. Robb
“Can diarylethene photochromism be explained by a reaction path alone? A CASSCF study with model MMVB dynamics.”
J. Phys. Chem. A,, 2003, 107, 11139-11152.

42. Tomasini C, Luppi G, Lanci D, Garavelli M, Garelli A, Trigari V
“Liquid-phase synthesis and conformational analysis of pseudoproline-containing turn mimics”
Biopolymers 2003, 71, P95.