CONTACT
Achievements
  -Premio Nazionale Federchimica per un futuro intelligente 1999

  -One of the seventh finalists of the Descartes Prize 2001

 
Selected Publications
Learning from photobiology how to design molecular devices using a computer. Chem. Soc. Rev. 2014, 43, 4019-4036.
A Conical Intersection Controls the Deactivation of the Bacterial Luciferase Fluorophore. Angew. Chem. Int. Ed., 2014, 126, 10028-10033.
Comparison of the isomerization mechanisms of human melanopsin and invertebrate and vertebrate rhodopsins. Proc. Natl. Acad. Sci. U.S.A. 2014
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.
Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches. Chem. Eur. J, 2012. Cover Picture.
The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin are Modulated by Bond Alternation and HOOP driven Electronic Effects. J. Am. Chem. Soc. 2011
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.
Editors’ choice in Science Signaling, 2012.
Anabaena sensory rhodopsin is a light-driven unidirectional rotor. Proc. Natl. Acad. Sci. USA. 2010
An Artificial Molecular Switch that Mimics the Visual Pigment and Completes its Photocycle in Picoseconds. Proc. Nat. Acad. Sci. 2008.


Modeling, Preparation, and Characterization of a Dipole Moment Switch driven by Z/E Photoisomerization.
J. Am. Chem. Soc., 2010.


Chemical Selectivity through Control of Excited–State Dynamics
Angew. Chem. Int. Ed. 2008.
CONTACT
Tracking the Excited State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry. Proc. Nat. Acad. Sci. 2007.
Molecole e luce nel calcolatore, Sapere, 2008.
Un po’ di storia. Sapere, 2008.
Relationship Between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin
J. Am. Chem. Soc. 2008.
Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch
Ang. Chem. Int. Ed. 2007.
Synthesis of bio-mimetic light-driven molecular switches via a cyclopropyl ring-opening/nitrilium ion ring-closing tandem reaction.
Tetrahedron. 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
The Color of Rhodopsins at the ab initio Multiconfigurational Perturbation Theory Resolution
Proc. Nat. Acad. Sci. USA 2006.
Complete List of publications (2000-2017)
137. Valentini A., Rivero, D., Zapata, F., García-Iriepa, C., Marazzi, M., Palmeiro, R., Fdez Galván, I., Sampedro, D., Olivucci, M. & Frutos, L. M.  (2017) Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model. Angew Chem Int Ed Engl 56:3842-3846.

136. Luk H. L., Bhattacharyya, N., Montisci, F., Morrow, J. M., Melaccio, F., Wada, A., Sheves, M., Fanelli, F., Chang, B. S. W. & Olivucci, M.  (2016) Modulation of thermal noise and spectral sensitivity in Lake Baikal cottoid fish rhodopsins. Scientific Reports 6:38425.

135. Melaccio F., Calimet, N., Schapiro, I., Valentini, A., Cecchini, M. & Olivucci, M.  (2016) Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment. Journal of Physical Chemistry Letters 7:2563-2567.

134. Paolino M, Gueye M, Pieri E, Manathunga M, Fusi S, Cappelli A, Latterini L, Pannacci D, Filatov M, Léonard J, Olivucci M (2016) Design, Synthesis and Dynamics of a GFP Fluorophore Mimic with an Ultrafast Switching Function. J Am Chem Soc 138:9807-9825.

133. Melaccio F., del Carmen Marín, M., Valentini, A., Montisci, F., Rinaldi, S., Cherubini, M., Yang, X., Kato, Y., Stenrup, M., Orozco-Gonzalez, Y., Ferré, N., Luk, H. L., Kandori, H. & Olivucci, M.  (2016) Towards Automatic Rhodopsin Modeling as a Tool for High-throughput Computational Photobiology. Journal of Chemical Theory and Computation 12:6020-6034.

132.  Aquilante F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., Fernandez Galvan, I., Ferré, N., Frutos, L. M., Gagliardi, L. M., Garavelli, M., Giussani, A., Hoyer, C. E., Li Manni, G., Lischka, H., Ma, D., Malmqvist, P. ̊., Müller, T., Nenov, T., Olivucci, M., Bondo Pedersen, T., Peng, D., Plasser, F., Pritchard, B., Reiher, M., Rivalta, I., Schapiro, I., Segarra-MartÍ, J., Stenrup, M., Truhlar, D. G., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Vysotskiy, V. P., Weingart, O., Zapata, F. & Lindh, R.  (2016) Molcas8: New Capabilities for Multiconfigurational Quantum Chemical Calculations Across the Periodic Table. Journal of Computational Chemistry 37:506-541.

131. Manathunga M., Yang, X., Luk, H. L., Gozem, S., Frutos, L. M., Valentini, A., Ferré, N. & Olivucci, M.  (2016) Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores. Journal of Chemical Theory and Computation 12:839-850.

130. Marchand G., Eng, J., Schapiro, I., Valentini, A., Frutos, L. M., Pieri, E., Olivucci, M., Léonard, J. & Gindensperger, E.  (2015) On the Directionality of Double Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center. The Journal of Physical Chemistry Letters 6:599-604.

129. Luk H. L., Melaccio, F., Rinaldi, S., Gozem, S. & Olivucci, M.  (2015) Molecular bases for the selection of the chromophore of animal rhodopsins. Proceedings of the National Academy of Sciences of the United States of America 112:15297-15302.

128. Schapiro I., Roca-Sanjuán, D., Lindh, R. & Olivucci, M.  (2015) A surface hopping algorithm for nonadiabatic minimum energy path calculations. Journal of Computational Chemistry 36:312-320.

127. Tuna D., Lefrancois, D., Wolanski, L., Gozem, S., Schapiro, I., Andruniów, T., Dreuw, A. & Olivucci, M.  (2015) Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground-and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model. Journal of Chemical Theory and Computation 11:5758-5781

126. Zen A., Coccia, E., Gozem, S., Olivucci, M. & Guidoni, L.  (2015) Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model. Journal of Chemical Theory and Computation 11:992-1005.

125. Udvarhelyi A., Olivucci, M. & Domratcheva, T. (2015) Role of the Molecular Environment in Flavoprotein Color and Redox Tuning: QM Cluster versus QM/MM Modeling. Journal of Chemical Theory and Computation .

124. Filatov M. & Olivucci, M.  (2014) Designing conical intersections for light-driven single molecule rotary motors: From precessional to axial motion. The Journal of Organic Chemistry 79:3587-3600.

123. Rinaldi S., Melaccio, F., Gozem, S., Fanelli, F. & Olivucci, M.  (2014) Comparison of the isomerization mechanisms of human melanopsin and invertebrate and vertebrate rhodopsins. Proceedings of the National Academy of Sciences of the United States of America 111:1714-1719.

122. Schapiro, I., Fusi, S., Olivucci, M., Andruniow, T., Sasidharanpillai, S., Loppnow G. R. Initial Excited-State Dynamics of an N‐Alkylated Indanylidene−Pyrroline (NAIP) Rhodopsin Analog. J. Phys. Chem. B, 2014, 118, 12243−12250.

121. Gozem, S., Mirzakulova, E., Schapiro, I., Melaccio, F., Glusac, K., Olivucci, M. A Conical Intersection Controls the Deactivation of the Bacterial Luciferase Fluorophore. Angew. Chem. Int. Ed., 2014, 126, 10028-10033.

120. Gozem, S. Melaccio, F., Valentini, A., Filatov, M., Huix-Rotllant, M., Ferre, N., Frutos, L. M., Angeli, C., Krylov, A.I., Granovsky, A. A., Lindh, R., Olivucci, M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection, J. Chem. Theory Comput., 2014, 10, 3074–3084

119. Filatov, M., Olivucci, M. Designing conical intersections for light-driven single molecule rotary motors: From precessional to axial motion. J. Org. Chem. 2014, 79, 3587-3600.

118. Gozem, S.. Melaccio, F., Luk, H. L. Rinaldi, S., Olivucci, M. Learning from photobiology how to design molecular devices using a computer. Chem. Soc. Rev. 2014, 43, 4019-4036.

117. Rinaldi, S., Melaccio, F., Gozem, S, Fanelli, F., Olivucci, M. Comparison of the isomerization mechanisms of human melanopsin and invertebrate and vertebrate rhodopsins. Proc. Natl. Acad. Sci. U.S.A. 2014, 111, 1714-1719.

116. Léonard J, Briand J, Fusi S, Zanirato V, Olivucci M, Haacke S (2013) Isomer-dependent vibrational coherence in ultrafast photoisomerization. New Journal of Physics. 15:105022.

115. El-Khoury P., Joseph, S., Schapiro, I., Gozem, S., Olivucci, M. & Tarnovsky, A. (2013) Probing Vibrationally Mediated Ultrafast Excited State Reaction Dynamics with Multireference (CASPT2) Trajectories. Journal of Physical Chemistry A. 2013, 117, 11271–11275

114. Gozem S., Melaccio, F., Lindh, R., Krylov, A., Granovsky, A., Angeli, C. & Olivucci, M. Mapping the excited state potential energy surface of a retinal chromophore model with multireference and EOM-CC methods. Journal of Chemical Theory and Computation. Journal of Chemical Theory and Computation. 2013, 9, 4495–4506.

113.Huntress M., Gozem, S., Malley, K. R., Jailaubekov, A. E., Vasileiou, C., Vengris, M., Geiger, J. H., Borhan, B., Schapiro, I., Larsen, D. & Olivucci, M. Towards an Understanding of the Retinal Chromophore in Rhodopsin Mimics. Journal of Physical Chemistry B. 2013, 117, 10053–10070.

112.Huix-Rotllant M., Filatov, M., Gozem, S., Schapiro, I., Olivucci, M. & Ferré, N.  Assessment of density functional theory for describing the correlation effects on the ground and excited state potential energy surfaces of a retinal chromophore model. Journal of Chemical Theory and Computation. 2013, 9, 3917–3932.

111.Bernini, C., Andruniow, T., Olivucci, M., Pogni, R., et al. Effects of the Protein Environment on the Spectral Properties of Tryptophan Radicals in Pseudomonas aeruginosa Azurin. Journal of the American Chemical Society 135, 4822-4833 (2013).

110.Perrier, A., Aloise, S., Olivucci, M. & Jacquemin, D. Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction. Journal of Physical Chemistry Letters 4, 2190-2196 (2013).

109. Xu, X., Gozem, S., Olivucci, M. & Truhlar, D. G. Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry. Journal of Physical Chemistry Letters 4, 253-258 (2013).

108. 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 Computation 9, 284-292 (2013).

107.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.

106.Gozem, S., Schapiro, I., Ferré, N. & Olivucci, M. The Molecular Mechanism of Dark Noise in Rod Photoreceptors. Science. 337, 1225-1228 (2012)

105.Laricheva, E. N., Gozem, S., Rinaldi, S., Melaccio, F., et al. Origin of fluorescence in 11-cis locked bovine rhodopsin. Journal of Chemical Theory and Computation 8, 2559-2563 (2012).

104.Melaccio, F., Ferre, N. & Olivucci, M. Quantum chemical modeling of rhodopsin mutants displaying switchable colors. Physical Chemistry Chemical Physics 14, 12485-12495 (2012).

103.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).

102. Dunkelberger, A. D., Kieda, R. D., Shin, J. Y., Rossi, P. R., et al. Photoisomerization and Relaxation Dynamics of a Structurally Modified Biomimetic Photoswitch. Journal of Physical Chemistry A 116, 3527-3533 (2012).

101.Rossi, P. R., Donati, D., Fusi, S., Latterini, L., et al. Toward a Stable α-Cycloalkyl Amino Acid with a Photoswitchable Cationic Side Chain. Journal of Organic Chemistry 77, 1738-1748 (2012).

100. Leonard, J., Schapiro, I., Briand, J., Fusi, S., et al. Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches. Chemistry-a European Journal. 18, 15296-15304 (2012).

99.Schapiro, I., Melaccio, F., Laricheva, E. N. & Olivucci, M. Using the computer to understand the chemistry of conical intersections. Photochemical & Photobiological Sciences 10, 867-886 (2011).

98.Schapiro, I., Ryazantsev, M. N., Frutos, L. M., Ferre, N., et al. The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects. Journal of the American Chemical Society 133, 3354-3364 (2011).

97.Zhou, D., Mirzakulova, E., Khatmullin, R., Schapiro, I., et al. Fast Excited-State Deactivation in N(5)-Ethyl-4a-hydroxyflavin Pseudobase. Journal of Physical Chemistry B 115, 7136-7143 (2011).

96.Rehault, J., Zanirato, V., Olivucci, M. & Helbing, J. Linear dichroism amplification: adapting a long-known technique for ultrasensitive femtosecond IR spectroscopy. Journal of Chemical Physics 134, 124516/1-124516/10 (2011).

95.Melaccio, F., Olivucci, M., Lindh, R. & Ferre, N. Unique QM/MM potential energy surface exploration using microiterations. International Journal of Quantum Chemistry 111, 3339-3346 (2011).

94.Grilj, J., Laricheva, E. N., Olivucci, M. & Vauthey, E. Fluorescence of Radical Ions in Liquid Solution: Wurster's Blue as a Case Study. Angewandte Chemie, International Edition 50, 4496-4498, S4496/1-S4496/20- (2011).

93.Strambi, A., Durbeej, B., Ferre, N. & Olivucci, M. Anabaena sensory rhodopsin is a light- driven unidirectional rotor. Proceedings of the National Academy of Sciences of the United States of America 107, 21322-21326 (2010).

92.Altoe, P., Cembran, A., Olivucci, M. & Garavelli, M. Aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of bacteriorhodopsin proton pumping. Proceedings of the National Academy of Sciences of the United States of America, Early Edition 1-6, 6 pp.- (2010).

91.Briand, J., Braem, O., Rehault, J., Leonard, J., et al. Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch. Physical Chemistry Chemical Physics 12, 3178-3187 (2010).

90.Melloni, A., Rossi, P. R., Donati, D., Zanirato, V., et al. Modeling, Preparation, and Characterization of a Dipole Moment Switch Driven by Z/E Photoisomerization. Journal of the American Chemical Society 132, 9310-9319 (2010).

89.El-Khoury, P. Z., George, L., Kalume, A., Schapiro, I., et al. Matrix isolation and computational studies of the CF2I radical. Chemical Physics Letters 496, 68-73 (2010).

88.Schapiro, I., Ryazantsev, M. N., Ding, W. J., Huntress, M. M., et al. Computational Photobiology and Beyond. Australian Journal of Chemistry 63, 413-429 (2010).

87.Andruniow, T., Fantacci, S., De, A. F., Ferre, N. & Olivucci, M. Mechanism of the initial conformational transition of a photomodulable peptide. Angewandte Chemie, International Edition 44, 6077-6081 (2005).

86.Sinicropi, A., Bernini, C., Basosi, R. & Olivucci, M. A novel biomimetic photochemical switch at work: design of a photomodulable peptide. Photochemical & Photobiological Sciences 8, 1639-1649 (2009).

85.El-Khoury, P. Z., Tarnovsky, A. N., Schapiro, I., Ryazantsev, M. N. & Olivucci, M. Structure of the Photochemical Reaction Path Populated via Promotion of CF2I2 into Its First Excited State. Journal of Physical Chemistry A 113, 10767-10771 (2009).

84.Rivado-Casas, L., Sampedro, D., Campos, P. J., Fusi, S., et al. Fluorenylidene-pyrroline biomimetic light-driven molecular switches. Journal of Organic Chemistry 74, 4666-4674 (2009).

83.Soderhjelm, P., Husberg, C., Strambi, A., Olivucci, M. & Ryde, U. Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities. Journal of Chemical Theory and Computation 5, 649-658 (2009).

82.Andruniow, T. & Olivucci, M. How Does the Relocation of Internal Water Affect Resonance Raman Spectra of Rhodopsin? An Insight from CASSCF/Amber Calculations. Journal of Chemical Theory and Computation 5, 3096-3104 (2009).

81.Pistolesi, S., Sinicropi, A., Pogni, R., Basosi, R., et al. Modeling the Fluorescence of Protein- Embedded Tryptophans with ab Initio Multiconfigurational Quantum Chemistry: The Limiting Cases of Parvalbumin and Monellin. Journal of Physical Chemistry B 113, 16082-16090 (2009).

80.Coto, P. B., Marti, S., Oliva, M., Olivucci, M., et al. Origin of the Absorption Maxima of the Photoactive Yellow Protein Resolved via Ab Initio Multiconfigurational Methods. Journal of Physical Chemistry B 112, 7153-7156 (2008).

79.Sinicropi, A., Martin, E., Ryazantsev, M., Helbing, J., et al. An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds. Proceedings of the National Academy of Sciences of the United States of America, Early Edition 1-6, 6 pp.- (2008).

78.Strambi, A., Coto, P. B., Frutos, L. M., Ferre, N. & Olivucci, M. Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin. Journal of the American Chemical Society 130, 3382-3388 (2008).

77.El-Khoury, P. Z., Olivucci, M. & Tarnovsky, A. N. Switching on molecular iodine elimination through isomerization: The F2C-I-I isomer of difluorodiiodomethane. Chemical Physics Letters 462, 192-195 (2008).

76.Coto, P. B., Strambi, A. & Olivucci, M. Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore. Chemical Physics 347, 483-491 (2008).

75.Olivucci, M. & Santoro, F. Chemical selectivity through control of excited-state dynamics. Angewandte Chemie, International Edition 47, 6322-6325 (2008).

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      

73.Frutos, L. M., Andruniow, T., Santoro, F., Ferre, N. & Olivucci, M. Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry. Proceedings of the National Academy of Sciences of the United States of America 104, 7764-7769 (2007).

72.Zanirato, V., Pollini, G. P., De, R. C., Valente, F., et al. Synthesis of biomimetic light-driven molecular switches via a cyclopropyl ring-opening/nitrilium ion ring-closing tandem reaction. Tetrahedron 63, 4975-4982 (2007).

71.Migani, A., Bearpark, M. J., Olivucci, M. & Robb, M. A. Photostability versus Photodegradation in the Excited-State Intramolecular Proton Transfer of Nitro Enamines: Competing Reaction Paths and Conical Intersections. Journal of the American Chemical Society 129, 3703-3713 (2007).

70.Frutos, L. M., Sancho, U., Garavelli, M., Olivucci, M. & Castano, O. The Role of the Intersection Space in the Photochemistry of Tricyclo[3.3.0.02,6]octa-3,7-diene. Journal of Physical Chemistry A 111, 2830-2838 (2007).

69.Strambi, A., Coto, P. B., Ferre, N. & Olivucci, M. Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin. Theoretical Chemistry Accounts 118, 185-191 (2007).

68.Santoro, F., Lami, A. & Olivucci, M. Complex excited dynamics around a plateau on a retinal- like potential surface: chaos, multi-exponential decays and quantum/classical differences. Theoretical Chemistry Accounts 117, 1061-1072 (2007).

67.Lumento, F., Zanirato, V., Fusi, S., Busi, E., et al. Quantum chemical modeling and preparation of a biomimetic photochemical switch. Angewandte Chemie, International Edition 46, 414-420 (2007).

66.Coto, P. B., Strambi, A., Ferre, N. & Olivucci, M. The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution. Proceedings of the National Academy ofSciences of the United States of America 103, 17154-17159 (2006).

65.Bernadi, F., Olivucci, M. & Schlegel, H. B. Michael Alfred Robb: a short biography. Molecular Physics 104, 1973-1973 (2006).

64.Coto, P. B., Sinicropi, A., De, V. L., Ferre, N. & Olivucci, M. Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory. Molecular Physics 104, 983-991 (2006).

63.Sinicropi, A., Barbosa, F., Basosi, R., Giese, B. & Olivucci, M. Mechanism of the Norrish-Yang photocyclization reaction of an alanine derivative in the singlet state: Origin of the chiral-memory effect. Angewandte Chemie, International Edition 44, 2390-2393 (2005).

62.Sinicropi, A., Andruniow, T., Ferre, N., Basosi, R. & Olivucci, M. Properties of the Emitting State of the Green Fluorescent Protein Resolved at the CASPT2//CASSCF/CHARMM Level. Journal of the American Chemical Society 127, 11534-11535 (2005).

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).

60.Olivucci, M. & Sinicropi, A. Computational photochemistry. Theoretical and Computational Chemistry 16, 1-33 (2005).

59.Sinicropi, A., Andruniow, T., De, V. L., Ferre, N. & Olivucci, M. Toward a computational photobiology. Pure and Applied Chemistry 77, 977-993 (2005).

58.Computational Photochemistry M. Olivucci , A. Sinicropi, in Computational Photochemistry M. Olivucci Ed. (Elsevier, Amsterdam, 2005), vol. 16.

57.Olivucci, M., Lami, A. & Santoro, F. A tiny excited-state barrier can induce a multiexponential decay of the retinal chromophore: A quantum dynamics investigation. Angewandte Chemie, International Edition 44, 5118-5121 (2005).

56.Migani, A., Gentili, P. L., Negri, F., Olivucci, M., et al. The Ring-Opening Reaction of Chromenes: A Photochemical Mode-Dependent Transformation. Journal of Physical Chemistry A 109, 8684-8692 (2005).

55.De Vico L., Olivucci, M. & Lindh, R. New General Tools for Constrained Geometry Optimizations. Journal of Chemical Theory and Computation 1, 1029-1037 (2005).

54.Cembran, A., Gonzalez-Luque, R., Altoe, P., Merchan, M., et al. Structure, Spectroscopy, and Spectral Tuning of the Gas-Phase Retinal Chromophore: The β-Ionone "Handle" and Alkyl Group Effect. Journal of Physical Chemistry A 109, 6597-6605 (2005).

53.Cembran, A., Bernardi, F., Olivucci, M. & Garavelli, M. The retinal chromophore/chloride ion pair: Structure of the photoisomerization path and interplay of charge transfer and covalent states. Proceedings of the National Academy of Sciences of the United States of America 102, 6255-6260 (2005).

52.T. Andruniów, S. Fantacci, F. D. Angelis, N. Ferré, M. Olivucci. Mechanism of the Initial Conformational Transition of a Photomodulable Peptide. Angew. Chem. Int. Ed. 2005 44, 6077-6081.

51.Sampedro, D., Soldevilla, A., Rodriguez, M. A., Campos, P. J. & Olivucci, M. Mechanism of the N-Cyclopropylimine-1-pyrroline Photorearrangement. Journal of the American Chemical Society 127, 441-448 (2005).

50.De Vico L., Garavelli, M., Bernardi, F. & Olivucci, M. Photoisomerization Mechanism of 11-cis- Locked Artificial Retinal Chromophores: Acceleration and Primary Photoproduct Assignment. Journal of the American Chemical Society 127, 2433-2442 (2005).

49.Blancafort, L., Ogliaro, F., Olivucci, M., Robb, M. A., et al. Computational investigation of photochemical reaction mechanisms. Molecular and Supramolecular Photochemistry 13, 31-110 (2005).

48.Cembran, A.; Bernardi, F.; Olivucci, M.; Garavelli, M. Counterion Controlled Photoisomerization of Retinal Chromophore Models: a Computational Investigation. J. Am. Chem. Soc. 2004; 126; 16018-16037.

47.Andruniow, T. Ferré, N. and Olivucci, M. 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.

46.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

45.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

44.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.

43.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.

42.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.

41.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.

40.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.

39.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.

38.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.

37.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.

36.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.

35.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.

34.Sinicropi, A.; Migani, A.; Vico, L. D.; Olivucci, M. Photoisomerization Acceleration in Retinal Protonated Schiff-Base Models; Photochemical & Photobiological Sciences 2003, 2, 1250-1255.

33.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.

32.Page, C. S.; Olivucci, M. Ground and Excited State Caspt2 Geometry Optimizations of Small Organic Molecules; Journal of Computational Chemistry 2003, 24, 298-309.

31.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.

30.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.

29.Ferré, N.; Olivucci , M. The Amide Bond: Pitfalls and Drawbacks of the Link Atom Scheme; J. Mol. Struct. - THEOCHEM 2003, 632, 71-82.

28.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.

27.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.

26.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

25.Garavelli, M.; Bernardi, F.; Robb, M. A.; Olivucci, M. Computer Simulation of Photoinduced Molecular Motion and Reactivity Int. J. Photoenergy 2002, 4, 57-68.

24.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.

23.Sinicropi, A.; Nau, W. M.; Olivucci, M. Excited State Quenching Via “Unsuccessful” Chemical Reactions; Photochemical & Photobiological Sciences 2002.

22.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.

21.Ismail, N.; Blancafort, L.; Olivucci, M.; Kohler, B.; Robb, M. A. Ultrafast Decay of Electronically Excited Singlet Cytosine Via a pi,pi* to n,pi* State Switch; J. Am. Chem. Soc. 2002, 124, 6818-6819.

20.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.

19.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.

18.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.

17.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.

16.Robb, M. A.; Olivucci, M. Photochemical Processes: Potential Energy Surface Topology and Rationalization Using Vb Arguments; J. Photochem. Photobiol.  A-Chem. 2001, 144, 237-243.

15.Olivucci, M. Reaction Coordinate Mapping for Ultrafast Photo-Induced Chemical Reactions.; ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2001, 222.

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.

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.

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.

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.

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.

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.

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.

7.Robb, M. A.; Garavelli, M.; Olivucci, M.; Bernardi, F. A Computational Strategy for Organic Photochemistry, 2000; Vol. VOL 15.

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.

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.

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.

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.

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.

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.
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