COMPUTATIONAL PHOTOCHEMISTRY OLIVUCCI PDF

Massimo Olivucci Research interests: We use conventional and novel computational tools to investigate the reactivity of organic and biological molecules in their electronically excited states. One major target of our work is the mapping of the photon-induced "force field" which sets an equilibrium molecular structure into motion in realistic molecular environments e. We also investigate the reactive motion itself up to time scales beyond seconds. This force field can be calculated and represented in terms of photochemical reaction paths: i. Photochemical reaction paths comprise mechanistic elements that are not involved in the description of thermal reactions. These correspond to real crossings of different potential energy surfaces.

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Jump To Cartesian coordinates of the key geometries mentioned and depicted in the text; harmonic vibrational frequencies of excited trans-stilbene in the energy minimum and transition state and reaction coordinate at transition state. The American Chemical Society holds a copyright ownership interest in any copyrightable Supporting Information.

Files available from the ACS website may be downloaded for personal use only. Users are not otherwise permitted to reproduce, republish, redistribute, or sell any Supporting Information from the ACS website, either in whole or in part, in either machine-readable form or any other form without permission from the American Chemical Society.

For permission to reproduce, republish and redistribute this material, requesters must process their own requests via the RightsLink permission system. Cited By This article is cited by 50 publications. Quick, M. Quick, I. Ioffe, C. Richter, R. Mahrwald, S. Druzhinin, S. Transient Rotamerism and Photoisomerization Dynamics of trans- and cis-Naphthylstilbene. The Journal of Physical Chemistry B , 6 , DOI: Jae Woo Park.

Journal of Chemical Theory and Computation , 16 1 , Granovsky, Ilya N. Ioffe, Massimo Olivucci. The Journal of Physical Chemistry Letters , 10 20 , Christopher J. Otolski, A. The Journal of Physical Chemistry A , 24 , Olivia A. Krohn, Martin Quick, Ilya N. Ioffe, Olga N. Time-Resolved Photochemistry of Stiffened Stilbenes.

The Journal of Physical Chemistry B , 19 , Weber, E. Temperature as a Tool to Influence Reaction Regiochemistry. The Journal of Organic Chemistry , 84 2 , Jack Saltiel, Shipra Gupta. Photochemistry of the Stilbenes in Methanol. Trapping the Common Phantom Singlet State.

The Journal of Physical Chemistry A , 29 , The Journal of Physical Chemistry Letters , 9 3 , Quick, A. Dobryakov, I. Ioffe, F. Berndt, R. Mahrwald, N. Ernsting, and S. The Journal of Physical Chemistry B , 3 , Chemical Reviews , 22 , Ilya N. Ioffe, Martin Quick, Michael T. Quick, Alexander L. Dobryakov, Celin Richter, Alex A. Ernsting, and Sergey A.

Journal of the American Chemical Society , 42 , Michael S. Scholz, James N. Bull, Neville J. Coughlan, Eduardo Carrascosa, Brian D.

Adamson, and Evan J. Photoisomerization of Protonated Azobenzenes in the Gas Phase. The Journal of Physical Chemistry A , 34 , Jae Woo Park and Toru Shiozaki. Journal of Chemical Theory and Computation , 13 6 , The Journal of Physical Chemistry A , 44 , Martin Quick, Alexander L. Dobryakov, Ilya N. Ioffe, Alex A. Granovsky, Sergey A. Kovalenko, and Nikolaus P. The Journal of Physical Chemistry Letters , 7 20 , Jack Saltiel and Christopher E. Photochemistry of the 1,4-Diphenyl-1,3-butadienes in Ethanol.

Trapping Conical Intersections. The Journal of Physical Chemistry A , 18 , Amanda L. Houk, Igor L. Zheldakov, Tyler A. Tommey, and Christopher G.

The Journal of Physical Chemistry B , 29 , Vladimir A. Mironov, Ksenia B. Bravaya, and Alexander V. The Journal of Physical Chemistry A , 51 , Dobryakov, M. Gerecke, C. Richter, F. Berndt, I. Ioffe, A. Granovsky, R. Michael Filatov and Massimo Olivucci. The Journal of Organic Chemistry , 79 8 , Quick, F.

Berndt, A. Granovsky, C. Knie, R. Mahrwald, D. Lenoir, N. Photoisomerization Dynamics of Stiff-Stilbene in Solution. The Journal of Physical Chemistry B , 5 ,

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