Photoexcitation of 11-Z-cis-7,8-dihydro retinal and 11-Z-cis retinal: A comparative computational study

Zaari, Ryan R.; Wong, Stephanie Y. Y.

doi:10.1016/j.cplett.2008.12.089

Cited by 20 publications

(24 citation statements)

References 25 publications

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“…676 for a recent review on the topic.) With time, a large literature corpus of computational studies about PSBs has been accumulated, 358,[677][678][679][680][681][682][683][684][685][686][687][688][689][690][691][692][693] 195,289,694,695 108…”

Section: Protonated Schiff Basesmentioning

confidence: 99%

Multireference Approaches for Excited States of Molecules

et al. 2018

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Understanding the properties of electronically excited states is a challenging task that becomes increasingly important for numerous applications in chemistry, molecular physics, molecular biology, and materials science. A substantial impact is exerted by the fascinating progress in time-resolved spectroscopy, which leads to a strongly growing demand for theoretical methods to describe the characteristic features of excited states accurately. Whereas for electronic ground state problems of stable molecules the quantum chemical methodology is now so well developed that informed nonexperts can use it efficiently, the situation is entirely different concerning the investigation of excited states. This review is devoted to a specific class of approaches, usually denoted as multireference (MR) methods, the generality of which is needed for solving many spectroscopic or photodynamical problems. However, the understanding and proper application of these MR methods is often found to be difficult due to their complexity and their computational cost. The purpose of this review is to provide an overview of the most important facts about the different theoretical approaches available and to present by means of a collection of characteristic examples useful information, which can guide the reader in performing their own applications.

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Section: Protonated Schiff Basesmentioning

confidence: 99%

Multireference Approaches for Excited States of Molecules

et al. 2018

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“…A.1A). Reduced models of rPSB11 have been used in many instances for benchmarking purposes or even as a model to understand the photochemistry of rPSB11 (for instance, see work by Olivucci, Garavelli, Robb and coworkers, 16,20,191,[335][336][337][338][339] Elstner and coworkers, 340,341 Buss and coworkers, 33 Birge and coworkers, 342 Thiel and coworkers, 343 Send and Sundholm and coworkers, 344,345 Filippi and coworkers, 346,347 Andruniów and cowokers, 348,349 and Wong and coworkers 350 ).…”

Section: Sqrhmentioning

confidence: 99%

Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores

et al. 2017

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Ultrafast processes in light-absorbing proteins have been implicated in the primary step in the light-to-energy conversion and the initialization of photoresponsive biological functions. Theory and computations have played an instrumental role in understanding the molecular mechanism of such processes, as they provide a molecular-level insight of structural and electronic changes at ultrafast time scales that often are very difficult or impossible to obtain from experiments alone. Among theoretical strategies, the application of hybrid quantum mechanics and molecular mechanics (QM/MM) models is an important approach that has reached an evident degree of maturity, resulting in several important contributions to the field. This review presents an overview of state-of-the-art computational studies on subnanosecond events in rhodopsins, photoactive yellow proteins, phytochromes, and some other photoresponsive proteins where photoinduced double-bond isomerization occurs. The review also discusses current limitations that need to be solved in future developments.

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“…The B3LYP/6-31+G(d) structures were used for both 11-cis-retinal and 11-cis-dihydroretinal. 31 In the present work, we limit our analysis to one Generalized Gradient Approximation (GGA) and two Global Hybrid (GH) functionals: PBE, 32 PBE0, 33,34 and PBE0-1/3. 35,36 Our Charge Transfer training set Rydberg training set…”

Section: Benchmark Sets and Computational Detailsmentioning

confidence: 99%

“…RI-CC2/def-QZVPP results were considered for Triazene II 30 and RI-CC2/def-SV(P) for both 11-cis-retinal and 11-cis-dihydroretinal. 31…”

Section: Benchmark Sets and Computational Detailsmentioning

confidence: 99%

Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

Guido

Cortona

Adamo

2014

The Journal of Chemical Physics

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We extend our previous definition of the metric Δr for electronic excitations in the framework of the time-dependent density functional theory [C. A. Guido, P. Cortona, B. Mennucci, and C. Adamo, J. Chem. Theory Comput. 9, 3118 (2013)], by including a measure of the difference of electronic position variances in passing from occupied to virtual orbitals. This new definition, called Γ, permits applications in those situations where the Δr-index is not helpful: transitions in centrosymmetric systems and Rydberg excitations. The Γ-metric is then extended by using the Natural Transition Orbitals, thus providing an intuitive picture of how locally the electron density changes during the electronic transitions. Furthermore, the Γ values give insight about the functional performances in reproducing different type of transitions, and allow one to define a "confidence radius" for GGA and hybrid functionals.

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Photoexcitation of 11-Z-cis-7,8-dihydro retinal and 11-Z-cis retinal: A comparative computational study

Cited by 20 publications

References 25 publications

Multireference Approaches for Excited States of Molecules

Multireference Approaches for Excited States of Molecules

Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores

Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

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