COMPUTATIONAL PHOTOCHEMISTRY OLIVUCCI PDF

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We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know. Massimo Olivucci, Ph. The Journal of Physical Chemistry Letters. Olivucci M , et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. Acs Omega.

Chemical Reviews. Angewandte Chemie International Ed. Modulation of thermal noise and spectral sensitivity in Lake Baikal cottoid fish rhodopsins. Scientific Reports.

Mechanism of excited state deactivation of indanylidene and fluorenylidene malononitriles. Physical Chemistry Chemical Physics : Pccp. Journal of the American Chemical Society. Molecular bases for the selection of the chromophore of animal rhodopsins. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. A surface hopping algorithm for nonadiabatic minimum energy path calculations.

Directionality of double-bond photoisomerization dynamics induced by a single stereogenic center Journal of Physical Chemistry Letters. DOI: Quantum monte carlo treatment of the charge transfer and diradical electronic character in a retinal chromophore minimal model Journal of Chemical Theory and Computation.

A surface hopping algorithm for nonadiabatic minimum energy path calculations Journal of Computational Chemistry. The Journal of Physical Chemistry.

A conical intersection controls the deactivation of the bacterial luciferase fluorophore. Learning from photobiology how to design molecular devices using a computer Chemical Society Reviews.

Designing conical intersections for light-driven single molecule rotary motors: from precessional to axial motion. The Journal of Organic Chemistry. 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. Designing conical intersections for light-driven single molecule rotary motors: From precessional to axial motion Journal of Organic Chemistry.

Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection Journal of Chemical Theory and Computation. A conical intersection controls the deactivation of the bacterial luciferase fluorophore Angewandte Chemie - International Edition. Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference CASPT2 trajectories.

Toward an understanding of the retinal chromophore in rhodopsin mimics. Effects of the protein environment on the spectral properties of tryptophan radicals in Pseudomonas aeruginosa azurin Journal of the American Chemical Society. Coherent photoisomerization and quantum yield of biomimetic molecular switches Optics Infobase Conference Papers. Isomer-dependent vibrational coherence in ultrafast photoisomerization New Journal of Physics.

Influence of the chemical design on the coherent photoisomerization of biomimetic molecular switches Epj Web of Conferences. Inverse versus normal dithienylethenes: Computational investigation of the photocyclization reaction Journal of Physical Chemistry Letters.

Combined self-consistent-field and spin-flip tamm-dancoff density functional approach to potential energy surfaces for photochemistry Journal of Physical Chemistry Letters. Mapping the excited state potential energy surface of a retinal chromophore model with multireference and equation-of-motion coupled-cluster methods Journal of Chemical Theory and Computation. 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.

Origin of Fluorescence in cis Locked Bovine Rhodopsin. Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches. The molecular mechanism of thermal noise in rod photoreceptors. Science New York, N. Quantum chemical modeling of rhodopsin mutants displaying switchable colors Physical Chemistry Chemical Physics. Photoisomerization and relaxation dynamics of a structurally modified biomimetic photoswitch. The molecular mechanism of thermal noise in rod photoreceptors Science.

Dynamic electron correlation effects on the ground state potential energy surface of a retinal chromophore model Journal of Chemical Theory and Computation. Origin of fluorescence in cis locked bovine rhodopsin Journal of Chemical Theory and Computation. Fast excited-state deactivation in N 5 -ethyl-4a-hydroxyflavin pseudobase. Fluorescence of radical ions in liquid solution: Wurster's blue as a case study. Linear dichroism amplification: Adapting a long-known technique for ultrasensitive femtosecond IR spectroscopy Journal of Chemical Physics.

Using the computer to understand the chemistry of conical intersections. The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects Journal of the American Chemical Society. Using the computer to understand the chemistry of conical intersections Photochemical and Photobiological Sciences.

Fast excited-state deactivation in N 5 -ethyl-4a-hydroxyflavin pseudobase Journal of Physical Chemistry B. Fluorescence of radical ions in liquid solution: Wurster's blue as a case study Angewandte Chemie - International Edition. Anabaena sensory rhodopsin is a light-driven unidirectional rotor Proceedings of the National Academy of Sciences of the United States of America.

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. Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch Physical Chemistry Chemical Physics.

Computational photobiology and beyond Australian Journal of Chemistry. Coherent torsional motion and isomerization dynamics across a conical intersection Optics Infobase Conference Papers. A novel biomimetic photochemical switch at work: Design of a photomodulable peptide Photochemical and Photobiological Sciences.

Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: the limiting cases of parvalbumin and monellin. Structure of the photochemical reaction path populated via promotion of CF 2 I 2 into its first excited state. Fluorenylidene-pyrroline biomimetic light-driven molecular switches.

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. Structure of the photochemical reaction path populated via promotion of CF2i2 into its first excited state Journal of Physical Chemistry A.

How does the relocation of internal water affect resonance raman spectra of rhodopsin? Protein influence on electronic spectra modeled by multipoles and polarizabilities Journal of Chemical Theory and Computation. An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds.

Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods. Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin Journal of the American Chemical Society.

Effect of opsin on the shape of the potential energy surfaces at the conical intersection of the Rhodopsin chromophore Chemical Physics. Chemical selectivity through control of excited-state dynamics Angewandte Chemie - International Edition. 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.

The role of the intersection space in the photochemistry of tricyclo[3. Photostability versus photodegradation in the excited-state intramolecular proton transfer of nitro enamines: competing reaction paths and conical intersections.

Quantum chemical modeling and preparation of a biomimetic photochemical switch. Quantum dynamics of ultrafast photoinduced processes in biological molecules Aip Conference Proceedings. The role of intersection space segments in photochemical reactions Aip Conference Proceedings. The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution Proceedings of the National Academy of Sciences of the United States of America.

The ring-opening reaction of chromenes: a photochemical mode-dependent transformation. Mechanism of the initial conformational transition of a photomodulable peptide Angewandte Chemie - International Edition. A tiny excited-state barrier can induce a multiexponential decay of the retinal chromophore: A quantum dynamics investigation Angewandte Chemie - International Edition. 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.

Photoisomerization mechanism of cis-locked artificial retinal chromophores: Acceleration and primary photoproduct assignment Journal of the American Chemical Society. Toward a computational photobiology Pure and Applied Chemistry. The ring-opening reaction of chromenes: A photochemical mode-dependent transformation Journal of Physical Chemistry A. Mechanism of the N-cyclopropyliminepyrroline photorearrangement Journal of the American Chemical Society.

New general tools for constrained geometry optimizations Journal of Chemical Theory and Computation. Toward accurate computations in photobiology Theory and Applications of Computational Chemistry. Computational photochemistry Theoretical and Computational Chemistry. Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level Proceedings of the National Academy of Sciences of the United States of America.

Counterion controlled photoisomerization of retinal chromophore models: A computational investigation Journal of the American Chemical Society.

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Massimo Olivucci

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Computational Photochemistry: Volume 16

We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know. Massimo Olivucci, Ph.

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Computational Photochemistry, Volume 16

We use cookies to provide you with the best experience and to help improve our website. View Privacy Statement. 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. This force field can be calculated and represented in terms of photochemical reaction paths: ie. Photochemical reaction paths comprise mechanistic elements that are not involved in the description of thermal reactions.

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