Selected Publications
Achievements
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-Premio Nazionale Federchimica per un futuro intelligente 1999
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-One of the seventh finalists of the Descartes Prize 2001
1.Bernardi, F.; Olivucci, M.; Robb, M. A.; Vreven, T.; Soto, J. An Ab Initio Study of the Photochemical Decomposition of 3,3-Dimethyldiazirine; J. Org. Chem. 2000, 65, 7847-7857.
2.Fernandez, E.; Blancafort, L.; Olivucci, M.; Robb, M. A. Intramolecular Electron Transfer: Independent (Ground State) Adiabatic (Chemical) and Nonadiabatic Reaction Pathways in Bis(Hydrazine) Radical Cations; J. Am. Chem. Soc. 2000, 122, 7528-7533.
3.Garavelli, M.; Smith, B. R.; Bearpark, M. J.; Bernardi, F.; Olivucci, M.; Robb, M. A. Relaxation Paths and Dynamics of Photoexcited Polyene Chains: Evidence for Creation and Annihilation of Neutral Soliton Pairs; J. Am. Chem. Soc. 2000, 122, 5568-5581.
4.Gonzalez-Luque, R.; Garavelli, M.; bernardi, F.; Merchan, M.; Robb, M. A.; Olivucci, M. Computational Evidence in Favor of a Two-State, Two-Mode Model of the Retinal Chromophore Photoisomerization; Proc. Nat. Acad. Sci. USA 2000, 97, 9379-9384.
5.Jolibois, F.; Bearpark, M. J.; Klein, S.; Olivucci, M.; Robb, M. A. A Three-State Nonadiabatic Model for Intramolecular Electronic Energy Transfer (Ieet) in 9-Anthryl-1 '-Naphthylalkanes Studied by Molecular Mechanics/Valence Bond Dynamics; J. Am. Chem. Soc. 2000, 122, 5801-5810.
6.Page, C. S.; Olivucci, M.; Merchan, M. A Theoretical Study of the Low-Lying States of the Anionic and Protonated Ionic Forms of Urocanic Acid; J. Phys. Chem. A 2000, 104, 8796-8805.
7.Robb, M. A.; Garavelli, M.; Olivucci, M.; Bernardi, F. A Computational Strategy for Organic Photochemistry, 2000; Vol. VOL 15.
8.Robb, M. A.; Bearpark, M. J.; Celani, P.; Bernardi, F.; Olivucci, M. Theoretical Modelling as a Possible Tool in the Design of Photochromic Systems; Mol. Cryst. Liq. Cryst. 2000, 344, 31-39.
9.Sanchez-Galvez, A.; Hunt, P.; Robb, M. A.; Olivucci, M.; Vreven, T.; Schlegel, H. B. Ultrafast Radiationless Deactivation of Organic Dyes: Evidence for a Two-State Two-Mode Pathway in Polymethine Cyanines; J. Am. Chem. Soc. 2000, 122, 2911-2924.
10.Sinicropi, A.; Pishel, U.; Basosi, R.; Nau, W. M.; Olivucci, M. Conical Intersections in Charge-Transfer Induced Quenching; Angew. Chem. Int. Ed. 2000, 39, 4582.
11.Blancafort, L.; Jolibois, F.; Olivucci, M.; Robb, M. A. Potential Energy Surface Crossings and the Mechanistic Spectrum for Intramolecular Electron Transfer in Organic Radical Cations; J. Am. Chem. Soc. 2001, 123, 722-732.
12.Garavelli, M.; Bernardi, F.; Olivucci, M.; Bearpark, M. J.; Klein, S.; Robb, M. A. Product Distribution in the Photolysis of S-Cis Butadiene: A Dynamics Simulation; J. Phys. Chem. A 2001, 105, 11496-11504.
13.Garavelli, M.; Page, C. S.; Celani, P.; Olivucci, M.; Schmid, W. E.; Trushin, S. A.; Fuss, W. Reaction Path of a Sub-200 Fs Photochemical Electrocyclic Reaction; J. Phys. Chem. A 2001, 105, 4458-4469.
14.Garavelli, M.; Bernardi, F.; Moliner, V.; Olivucci, M. Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection; Angew. Chem. Int. Ed. 2001, 40, 1466.
15.Olivucci, M. Reaction Coordinate Mapping for Ultrafast Photo-Induced Chemical Reactions.; ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2001, 222.
16.Robb, M. A.; Olivucci, M. Photochemical Processes: Potential Energy Surface Topology and Rationalization Using Vb Arguments; JOURNAL OF Photochem. Photobiol. A-Chem. 2001, 144, 237-243.
17.Robb, M. A.; Blancafort, L.; Fernandez, E.; Hunt, P.; Olivucci, M. Conical Intersections in Non-Adiabatic Chemistry: Applications to Photochemical and Electron Transfer Processes.; ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2001, 221.
18.Sinicropi, A.; Pogni, R.; Basosi, R.; Robb, M. A.; Gramlich, G.; Nau, W. M.; Olivucci, M. Fluorescence Quenching by Sequential Hydrogen, Electron, and Proton Transfer in the Proximity of a Conical Intersection; Angew. Chem. Int. Ed. 2001, 40, 4185-4189.
19.Adam, W.; Garcia, H.; Diedering, M.; Marti, V.; Olivucci, M.; Palomares, E. Stereochemical Memory in the Temperature-Dependent Photodenitrogenation of Bridgehead-Substituted Dbh-Type Azoalkanes: Inhibition of Inverted-Housane Formation in the Diazenyl Diradical through the Mass Effect (Inertia) and Steric Hindrance; J. Am. Chem. Soc. 2002, 124, 12192-12199.
20.Blancafort, L.; González, D.; Olivucci, M.; Robb, M. A. Quenching of Tryptophan 1p,P* Fluorescence Induced by Intramolecular Hydrogen Abstraction Via an Aborted Decarboxylation Mechanism; J. Am. Chem. Soc. 2002, 124, 6398-6406.
21.Garavelli, M.; Bernardi, F.; Cembran, A.; Castano, O.; Frutos, L. M.; Merchan, M.; Olivucci, M. Cyclooctatetraene Computational Photo- and Thermal Chemistry: A Reactivity Model for Conjugated Hydrocarbons; J. Am. Chem. Soc. 2002, 124, 13770-13789.
22.Ismail, N.; Blancafort, L.; Olivucci, M.; Kohler, B.; Robb, M. A. Ultrafast Decay of Electronically Excited Singlet Cytosine Via a ,* to n,* State Switch; J. Am. Chem. Soc. 2002, 124, 6818-6819.
23.Ruiz, D. S.; Cembran, A.; Garavelli, M.; Olivucci, M.; Fuss, W. Structure of the Conical Intersections Driving the Cis-Trans Photoisomerization of Conjugated Molecules; Photochemistry & Photobiology 2002, 76, 620-631.
24.Sinicropi, A.; Nau, W. M.; Olivucci, M. Excited State Quenching Via “Unsuccessful” Chemical Reactions; Photochemical & Photobiological Sciences 2002.
25.Vico, L. D.; Page, C. S.; Garavelli, M.; Bernardi, F.; Basosi, R.; Olivucci, M. Reaction Path Analysis of the “Tunable” Photoisomerization Selectivity of Free and Locked Retinal Chromophores; J. Am. Chem. Soc. 2002, 124, 4124-4134.
26.Garavelli, M.; Bernardi, F.; Robb, M. A.; Olivucci, M. Computer Simulation of Photoinduced Molecular Motion and Reactivity Int. J. Photoenergy 2002, 4, 57-68.
27.Marco Garavelli, Fernando Bernardi and Alessandro Cembran, Retinal Chromophore Photoinduced Molecular Motion and Reactivity: Isolated Conditions and Counterion Effects, Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 3s-4s, 2002, pp. 431–439
28.Cembran, A.; Bernardi, F.; Olivucci, M.; Garavelli, M. Excited-State Singlet Manifold and Oscillatory Features of a Nonatetraeniminium Retinal Chromophore Model; J. Am. Chem. Soc. 2003, 125, 12509-12519.
29.Ferré, N.; Olivucci, M. Probing the Rhodopsin Cavity with Reduced Retinal Models at the Caspt2//Casscf/Amber Level of Theory; J. Am. Chem. Soc. 2003, 125, 6868-6869.
30.Ferré, N.; Olivucci , M. The Amide Bond: Pitfalls and Drawbacks of the Link Atom Scheme; J. Mol. Struct. - THEOCHEM 2003, 632, 71-82.
31.Garavelli, M.; Ruggeri, F.; Ogliaro, F.; Bearpark, M. J.; Bernardi, F.; Olivucci, M.; Robb, M. A. A Simple Approach for Improving the Hybrid Mmvb Force Field: Application to the Photoisomerization of S-Cis Butadiene; Journal of Computational Chemistry 2003, 24.
32.Migani, A.; Robb, M. A.; Olivucci, M. Relationship between Photoisomerization Path and Intersection Space in a Retinal Chromophore Model; J. Am. Chem. Soc. 2003, 125, 2804-2808.
33.Page, C. S.; Olivucci, M. Ground and Excited State Caspt2 Geometry Optimizations of Small Organic Molecules; Journal of Computational Chemistry 2003, 24, 298-309.
34.Ruiz, D. S.; Cembran, A.; Garavelli, M.; Olivucci, M.; Fuss, W. Structure of the Conical Intersections Driving the Cis - Trans Photoisomerization of Conjugated Molecules; ChemInform 2003, 34.
35.Sinicropi, A.; Migani, A.; Vico, L. D.; Olivucci, M. Photoisomerization Acceleration in Retinal Protonated Schiff-Base Models; Photochemical & Photobiological Sciences 2003, 2, 1250-1255.
36.Sinicropi, A.; Page, C. S.; Adam, W.; Olivucci, M. Computational Study on the Origin of the Stereoselectivity for the Photochemical Denitrogenation of Diazabicycloheptene; J. Am. Chem. Soc. 2003, 125, 10947-10959.
37.Blancafort, L.; Ogliaro, F.; Olivucci, M.; Robb, M. A.; Bearpark, M. J.; Sinicropi, A. In Computational Methods in Photochemistry; Kutateladze, A., Ed.; Dekker, M.: New York, 2004, p in press.
38.Busi, E.; Basosi, R.; Ponticelli, F.; Olivucci, M. An Innovative Approach to the Design of Plastic Antibodies: Molecular Imprinting Via a Non-Polar Transition State Analogue; Journal of Molecular Catalysis A: Chemical 2004, 217, 31-36.
39.Fantacci, S.; Migani, A.; Olivucci, M. Caspt2//Casscf and Tddft//Casscf Mapping of the Excited State Isomerization Path of a Minimal Model of the Retinal Chromophore; J. Phys. Chem. A. 2004, 108, 1208-1213.
40.Ferré, N.; Cembran, A.; Garavelli, M.; Olivucci, M. Complete-Active-Space-Self-Consistent-Field/Amber Parameterization of the Lys296–Retinal–Glu113 Rhodopsin Chromophore-Counterion System; Theoretical Chemistry Accounts 2004, 112, 335-341.
41.Groenhof, G.; Bouxin-Cademartory, M.; Hess, B.; Visser, S. P. d.; Berendsen, H. J. C.; Olivucci, M.; Mark, A. E.; Robb, M. A. Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the Protein; J. Am. Chem. Soc. 2004, 126, 4228-4233.
42.Helbing, J.; Bregy, H.; Bredenbeck, J.; Pfister, R.; Hamm, P.; Huber, R.; Wachtveit, J.; Vico, L. D.; Olivucci, M. A Fast Photoswitch for Minimally Perturbed Peptides: Investigation of the Trans->Cis Photoisomerization of N Methylthioacetamide; J. Am. Chem. Soc. 2004 126, 8823-8834.
43.Martin, M. E.; Negri, F.; Olivucci, M. Origin, Nature, and Fate of the Fluorescent State of the Green Fluorescent Protein Chromophore at the Caspt2//Casscf Resolution; J. Am. Chem. Soc. 2004, 126 5452-5464.
44.Migani, A.; Sinicropi, A.; Ferre, N.; Cembran, A.; Garavelli, M.; Olivucci, M. Structure of the Intersection Space Associated with Z/E Photoisomerization of Retinal in Rhodopsin Proteins; Faraday Discuss 2004, 179-191.
45.Migani, A.; Olivucci, M. In "Conical Intersections: Electronic Structure, Dynamics and Spectroscopy"; Domcke, W., Yarkony, D. R., Köppel, H., Eds.; World Scientific: Singapore, 2004 271-320.
46.O. Weingart, O Migani, A.; Olivucci, M.; Robb, M. A.; Buss, V.; Hunt, P. Probing the Photochemical Funnel of a Retinal Chromophore Model Via Zero-Point Energy Sampling Semiclassical Dynamics; J. Phys. Chem. A. 2004, 108 4685-4693
47.Ruiz, D. S.; Migani, A.; Pepi, A.; Busi, E.; Basosi, R.; Latterini, L.; Elisei, F.; Fusi, S.; Ponticelli, F.; Zanirato, V.; Olivucci, M. Design and Photochemical Characterization of a Biomimetic Light-Driven Z/E Switch; J. Am. Chem. Soc. 2004 126, 9349-9359
48.Tadeusz Andruniow, Nicolas Ferré and Massimo Olivucci Structure, Initial Excited-State Relaxation and Energy Storage of Rhodopsin “Resolved” at the CASPT2//CASSCF/AMBER Level of Theory Proc. Nat. Acad. Sci. 2004, 101, 17908-17913.
49.Counterion Controlled Photoisomerization of Retinal Chromophore Models: a Computational Investigation Cembran, A.; Bernardi, F.; Olivucci, M.; Garavelli, M.; J. Am. Chem. Soc. 2004; 126; 16018-16037.
50.Blancafort, Lluis; Ogliaro, Francois; Olivucci, Massimo; Robb, Michael A.; Bearpark, Michael J.; Sinicropi, Adalgisa. Computational investigation of photochemical reaction mechanisms. Molecular and Supramolecular Photochemistry (2005), 13(Computational Methods in Photochemistry), 31-110.
51.Photoisomerization Mechanism of 11-cis-Locked Artificial Retinal Chromophores: Acceleration and Primary Photoproduct Assignment De Vico, L. D.; Garavelli, M.; Bernardi, F.; Olivucci, M.; J. Am. Chem. Soc. 2005, 127; 2433-2442.
52.Diego Sampedro, Alberto Soldevilla, Miguel A. Rodríguez, Pedro J. Campos and Massimo Olivucci The Mechanism of the N-Cyclopropylimine-1-Pyrroline Photorearrangement J. Am. Chem. Soc. 2005, 127; 441-448.
53.Mechanism of the Initial Conformational Transition of a Photomodulable Peptide T. Andruniów, S. Fantacci, F. D. Angelis, N. Ferré, M. Olivucci, Angew. Chem. Int. Ed. 2005 44, 6077-6081.
54.The retinal chromophore/chloride ion pair: Structure of the photoisomerization path and interplay of charge transfer and covalent states A. Cembran, F. Bernardi, M. Olivucci, M. Garavelli Proc. Nat. Acad. Sci. 2005 102, 6255-6260.
55.Structure, Spectroscopy, and Spectral Tuning of the Gas-Phase Retinal Chromophore: The -Ionone "Handle" and Alkyl Group Effect Cembran, A. Gonzalez-Luque, R.; Altoé, P.; Merchan, M.; Bernardi, F.; Olivucci, M.; Garavelli, M., J. Phys. Chem. A 2005 109, 6597-6605
56.New General Tools for Constrained Geometry Optimizations L. De Vico, M. Olivucci , R. Lindh, J. Chem. Theory and Comput. 2005 1 1029-1037.
57.The ring opening Reaction of Chromenes: A Photochemical Mode-Dependent Transformation Migani, A.; Gentili, P. L.; Negri, F.; Olivucci , M.; Romani, A.; Favaro, G.; Becker, R. S. J. Phys. Chem. A 2005, 109, 8684-869.
58.A Tiny Excited-State Barrier Can Induce a Multiexponential Decay of the Retinal Chromophore: A Quantum Dynamics Investigation M. Olivucci, A. Lami, F. Santoro, Angew. Chem. Int. Ed. 2005, 44, 5118-5121.
59.Computational Photochemistry M. Olivucci , A. Sinicropi, in Computational Photochemistry M. Olivucci Ed. (Elsevier, Amsterdam, 2005), vol. 16.
60.Towards a Computational Photobiology A. Sinicropi, T. Andruniow, L. De Vico, N. Ferré, M. Olivucci, Pure and Applied Chem. 2005, 77, 977-994.
61.Towards accurate computations in photobiology A. Sinicropi, M. Olivucci, in Theory and Applications of Computational Chemistry: The First 40 Years A Volume of Technical and Historical Perspectives C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Eds. (Elsevier, Amsterdam, 2005).
62.Properties of the Emitting State of the Green Fluorescent Protein Resolved at the CASPT2//CASSCF/CHARMM Level A. Sinicropi, T. Andruniow, N. Ferré, R. Basosi, M. Olivucci, J. Am. Chem. Soc. 2005 127, 11534-11535.
63.Mechanism of the Norrish-Yang Photocyclization Reaction of an Alanine Derivative in the Singlet State: Origin of the Chiral-Memory Effect A. Sinicropi, F. Barbosa, R. Basosi, B. Giese, M. Olivucci. Angew. Chem. Inter. Ed. 2005, 44, 2390-2393.
64.Characterization of the Conical Intersection of the Visual Pigment Rhodopsin at the CASPT2//CASSCF/AMBER Level of Theory. P. B. Coto, A. Sinicropi, L. De Vico, N. Ferré and M. Olivucci. Mol. Phys. 2006, 104, 983-992
65.Michael Alfred Robb: A Short Biography. Bernardi, F.; Olivucci, M. and Schlegel, H. B. Mol. Phys. 2006, 104, 655-660.
66.Pedro B. Coto, Angela Strambi, Nicolas Ferré, and Massimo Olivucci The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution Proc. Nat. Acad. Sci. 2006, 103, 17154-17159.
67.Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch Flavio Lumento, Vinicio Zanirato, Stefania Fusi, Elena Busi, Loredana Latterini, Fausto Elisei, Adalgisa Sinicropi, Tadeusz Andruniów, Nicolas Ferré, Riccardo Basosi, and MassimoOlivucci Ang. Chem. Int. Ed. 2007, 119, 418-424.
68.Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin Angela Strambi, Pedro B. Coto, Nicolas Ferré and Massimo Olivucci Theo. Chem. Acc. 2007, 118, 185-191.
69.The Role of the Intersection Space in the Photochemistry of Tricyclo[3.3.0.02,6]octa-3,7-diene Luis Manuel Frutos, Unai Sancho, Marco Garavelli, Massimo Olivucci, and Obis Castaño J. Phys. Chem. A 2007, 111, 2830-2838.
70.Photostability versus Photodegradation in the Excited-State Intramolecular Proton Transfer of Nitro Enamines: Competing Reaction Paths and Conical Intersections Migani, A.; Bearpark, M. J.; Olivucci, M.; Robb, M. A. J. Am. Chem. Soc. 2007 129, 3703-3713.
71.Synthesis of bio-mimetic light-driven molecular switches via a cyclopropyl ring-opening/nitrilium ion ring-closing tandem reaction Vinicio Zanirato, Gian Piero Pollini, Carmela De Risi, Filippo Valente, Alfonso Melloni, Stefania Fusi, Jacopo Barbetti, Massimo Olivucci Tetrahedron 2007 63, 4975-4982.
72.Tracking the Excited State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry Luis Manuel Frutos, Tadeusz Andruniów, Fabrizio Santoro, Nicolas Ferré and Massimo Olivucci Proc. Nat. Acad. Sci. 2007, 104, 7764-7769.
73.Glossary of Terms Used in Photochemistry. 3rd edition. IUPAC Project. A. U. Acuña, W. Adam, F. Amat, D. Armesto, T. D. Z. Atvars, A. Bard, E. Bill, L. O. Björn, C. Bohne, J. Bolton, R. Bonneau, H. Bouas-Laurent, A. M. Braun, R. Dale, K. Dill, D. Döpp, H. Dürr, M.-A. Fox, T. Gandolfi, Z. R. Grabowski, A. Griesbeck, A. Kutateladze, M. Litter, J. Lorimer, J. Mattay, J. Michl, R. J. D. Miller, L. Moggi, S. Monti, S. Nonell, P. Ogilby, G. Olbrich, E. Oliveros, M. Olivucci, G. Orellana, V. Prokorenko, K. Razi Naqvi, W. Rettig, A. Rizzi, R. A. Rossi, E. San Román, F. Scandola, S. Schneider, E. W. Thulstrup, B. Valeur, J. Verhoeven, J. Warman, R. Weiss, J. Wirz, K. Zachariasse. Published in S. E. Braslavsky Pure Appl. Chem. 79(3), 293-465, 2007.
74. A. Sinicropi e M. Olivucci, Molecole e luce nel calcolatore, Sapere, 2008, n.5, 10 e A. Sinicropi e M. Olivucci, Un po’ di storia, Sapere, 2008, n.5, 16
75. M. Olivucci and F. Santoro, Chemical selectivity through control of excited-state dynamics., Angew. Chem. Int. Ed. Engl., 2008, 47, 6322.
76. P. B. Coto, A. Strambi and M. Olivucci, Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore, Chem. Phys., 2008, 347, 483.
77. P. Z. El-Khoury, M. Olivucci and A. N. Tarnovsky, Switching on molecular iodine elimination through isomerization: The F2C--I--I isomer of difluorodiiodomethane, Chem. Phys. Lett., 2008.
78. A. Strambi, P. B. Coto, L. M. Frutos, N. Ferré and M. Olivucci, Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin, J. Am. Chem. Soc., 2008, 130, 3382.
79. A. Sinicropi, E. Martin, M. Ryasantsev, J. Helbing, J. Briand, D. Sharma, J. Léonard, S. Haacke, A. Cannizzo, M. Chergui, V. Zanirato, S. Fusi, F. Santoro, R. Basosi, N. Ferré and M. Olivucci, An Artificial Molecular Switch that Mimics the Visual Pigment and Completes its Photocycle in Picoseconds, Proc. Nat. Acad. Sci. USA., 2008, 105, 17642.
80. P. B. Coto, S. Martí, M. Oliva, M. Olivucci, M. Merchán and J. Andrés, Origin of the Absorption Maxima of the Photoactive Yellow Protein Resolved via Ab Initio Multiconfigurational Methods, The. Journal. of. Physical. Chemistry. B., 2008, 112, 7153.
81. S. Pistolesi, A. Sinicropi, R. Pogni, R. Basosi, N. Ferré and M. Olivucci, Modeling the Fluorescence of Protein-Embedded Tryptophans with ab Initio Multiconfigurational Quantum Chemistry: The Limiting Cases of Parvalbumin and Monellin., J. Phys. Chem. B., 2009, 113, 16082.
82. T. Andruniów and M. Olivucci, How Does the Relocation of Internal Water Affect Resonance Raman Spectra of Rhodopsin? An Insight from CASSCF/Amber Calculations, J. Chem. Theo. Comp., 2009, 5, 3096.
83. P. SoÌderhjelm, C. Husberg, A. Strambi, M. Olivucci and U. Ryde, Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities, J. Chem. Theo. Comp., 2009, 5, 649.
84. L. Rivado-Casas, D. Sampedro, P. J. Campos, S. Fusi, V. Zanirato and M. Olivucci, Fluorenylidene-Pyrroline Biomimetic Light-Driven Molecular Switches, J. Org. Chem., 2009, 74, 4666.
85. P. Z. El-Khoury, A. N. Tarnovsky, I. Schapiro, M. N. Ryazantsev and M. Olivucci, Structure of the Photochemical Reaction Path Populated via Promotion of CF(2)I(2) into Its First Excited State., J. Phys. Chem. A., 2009, 113, 10767.
86. A. Sinicropi, C. Bernini, R. Basosi and M. Olivucci, A novel biomimetic photochemical switch at work: design of a photomodulable peptide, Photochem. Photobiol. Sci., 2009, 8, 1639.
87. I. Schapiro, M. N. Ryasantsev, W. -J. Ding, M. Huntress, F. Melaccio, T. Andruniow and M. Olivucci, Computational Photochemistry and Beyond, Aust. J. Chem., 2010, 63, 413.
88. P. El-Khuory, L. George, A. Kalume, I. Shapiro, M. Olivucci, A. Tarnovsky and S. Reid, Matrix isolation and computational studies of the CF2I radical, Chemical. Physics. Letter., 2010, 496, 68.
89. A. Melloni, R. Rossi Paccani, D. Donati, V. Zanirato, A. Sinicropi, M. L. Parisi, E. Martin, M. Ryazantsev, W. J. Ding, L. M. Frutos, R. Basosi, S. Fusi, L. Latterini, N. Ferré and M. Olivucci, Modeling, Preparation and Characterization of a Dipole Moment Switch Driven by Z/E Photoisomerization, J. Am. Chem. Soc., 2010, 132, 9310.
90. J. Briand, O. Bräm, J. Réhault, J. Léonard, A. Cannizzo, M. Chergui, V. Zanirato, M. Olivucci, J. Helbing and S. Haacke, Coherent Ultrafast Torsional Motion and Isomerisation of a Biomimetic Dipolar Photoswitch , Physical. Chemistry. Chemical. Physics., 2010, 123178
91. Altoè P, Cembran A, Olivucci M, and Garavelli M. An aborted double bicycle-pedal isomerization with hydrogen bond-breaking is the primary event in the Bacteriorhodopsin proton-pumping. Proceedings of the National Academy of Sciences of the United States of America. 2010, 107, 20172-20177.
92. Strambi A, Durbeij B, Ferré N, and Olivucci M. Anabaena sensory rhodopsin is a light-driven unidirectional rotor. Proceedings of the National Academy of Sciences of the United States of America., 2010, 107, 21322 - 21326
93. Grilj, Jakob; Laricheva, Elena N.; Olivucci, Massimo; Vauthey, Eric. Fluorescence of Radical Ions in Liquid Solution: Wurster's Blue as a Case Study. Angewandte Chemie-International Edition. 2011, 50, 4496-4498.
94. Melaccio, Federico; Olivucci, Massimo; Lindh, Roland; Ferre, Nicolas. Unique QM/MM Potential Energy Surface Exploration Using Microiterations. Internation Journal of Quantum Chemistry. 2011, 111, 3339-3346.
95. Rehault, Julien; Zanirato, Vinicio; Olivucci, Massimo; Helbing, Jan. Linear dichroism amplification: Adapting a long-known technique for ultrasensitive femtosecond IR spectroscopy. Journal of Chemical Physics. 2011, 134, 124516.
96. Zhou, Dapeng; Mirzakulova, Ekaterina; Khatmullin, Renat; Schapiro, Igor; Olivucci, Massimo); Glusac, Ksenija D. Fast Excited-State Deactivation in N(5)-Ethyl-4a-hydroxyfiavin Pseudobase. Journal of Physical Chemistry B. 2011, 115, 7136-7143.
97. Schapiro I. Ryazantsev M. N., Frutos L. M., Ferré N. and Lindh R., The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin are Modulated by Bond Alternation and HOOP driven Electronic Effects, J. Am. Chem. Soc. 2011. 133, 3354-3364.
98. Schapiro I., Melaccio, F., Laricheva, E. N. & Olivucci, M. Using the computer to understand the chemistry of conical intersections. Photochem Photobiol Sci 2011, 10, 867-886.
99. Léonard J., Schapiro, I., Briand, J., Fusi, S., Rossi Paccani, R., Olivucci, M. & Haacke, S. Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches. Chemistry: A European Journal. 2012
100. Rossi Paccani R., Donati, D., Fusi, S., Latterini, L., Farina, G., Zanirato, V. & Olivucci, M. Towards a stable α-cycloalkyl amino acid with a photo-switchable cationic side-chain. J Org Chem 2012, 77, 1738-1748.
101. Dunkelberger, Adam D; Kieda, Ryan D; Shin, Jae Yoon; Rossi Paccani, Riccardo; Fusi, Stefania; Olivucci, Massimo; Fleming Crim, F. Photoisomerization and relaxation dynamics of a structurally modified biomimetic photoswitch. The journal of physical chemistry A. 2012, 116, 14, 3527-33
102. El-Khoury, P., Schapiro, I., Huntress, M., Melaccio, F., Gozem, S., Frutos, L. -M. & Olivucci, M. in CRC Handbook of Organic Photochemistry and Photobiology. Third Edition (eds Griesbeck, A. & Ghetti, F.) 1029-1056 (CRC Press, Boca Raton, FL, 2012).
103. Melaccio F., Ferré, N. & Olivucci, M. Quantum Chemical Modeling of Rhodopsin Mutants Displaying Switchable Colors. Phys Chem Chem Phys. 2012, 14, 12485-12495.
104. Laricheva, E. N., Gozem, S., Rinaldi, S., Melaccio, F., Valentini, A. & Olivucci, M. Origin of fluorescence in 11-cis locked bovine rhodopsin. Journal of Chemical Theory and Computations. 2012, 8, 2559–2563.
105. Gozem, S., Schapiro, I., Ferré, N. & Olivucci, M. The Molecular Mechanism of Dark Noise in Rod Photoreceptors. Science. 2012, 337, 1225-1228
106. Gozem, S., Huntress, M., Schapiro, I., Lindh, R., Granovsky, A., Angeli, C. & Olivucci, M. Dynamic Electron Correlation Effects on the Excited State Potential Energy of a Retinal Chromophore Model. Journal of Chemical Theory and Computations. 2012. 2012, 8, 4069-4080.
107. Gozem, S. Krylov, A. I., Olivucci, M. Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods. Journal of Chemical Theory and Computations. 2012. Article ASAP.
108. Léonard, J., Schapiro, I., Briand, J., Fusi, S., Paccani, R. R., Olivucci, M., Haacke, S. Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches. Chemistry - A European Journal. 2012,18, 15296–15304.
Complete List of publications (2000-2012)
The Color of Rhodopsins at the ab initio Multiconfigurational Perturbation Theory Resolution
Proc. Nat. Acad. Sci. USA 2006.
An Artificial Molecular Switch that Mimics the Visual Pigment and Completes its Photocycle in Picoseconds. Proc. Nat. Acad. Sci. 2008.
Chemical Selectivity through Control of Excited–State Dynamics
Angew. Chem. Int. Ed. 2008.
Relationship Between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin
J. Am. Chem. Soc. 2008.
Molecole e luce nel calcolatore, Sapere, 2008.
Un po’ di storia. Sapere, 2008.
Tracking the Excited State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry. Proc. Nat. Acad. Sci. 2007.
Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch
Ang. Chem. Int. Ed. 2007.
Photostability versus Photodegradation in the Excited-State Intramolecular Proton Transfer of Nitro Enamines: Competing Reaction Paths and Conical Intersections. J. Am. Chem. Soc. 2007
Synthesis of bio-mimetic light-driven molecular switches via a cyclopropyl ring-opening/nitrilium ion ring-closing tandem reaction.
Tetrahedron. 2007.
Modeling, Preparation, and Characterization of a Dipole Moment Switch driven by Z/E Photoisomerization.
J. Am. Chem. Soc., 2010.
Anabaena sensory rhodopsin is a light-driven unidirectional rotor. Proc. Natl. Acad. Sci. USA. 2010
The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin are Modulated by Bond Alternation and HOOP driven Electronic Effects. J. Am. Chem. Soc. 2011
Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches. Chem. Eur. J, 2012. Cover Picture.
An aborted double bicycle-pedal isomerization with hydrogen bond-breaking is the primary event in the Bacteriorhodopsin proton-pumping. Proc. Natl. Acad. Sci. USA. 2010.
Fluorescence of Radical Ions in Liquid Solution: Wurster's Blue as a Case Study. Angew. Chem. Int. Ed. 2011.
The Molecular Mechanism of Dark Noise in Rod Photoreceptors. Science. 2012.