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• W2155402015 abstract "Our picture of reactions on electronically excited states has evolved considerably in recent years, due to advances in our understanding of points of degeneracy between different electronic states, termed “conical intersections” (CIs). CIs serve as funnels for population transfer between different electronic states, and play a central role in ultrafast photochemistry. Because most practical photochemistry occurs in solution and protein environments, it is important to understand the role complex environments play in directing excited-state dynamics generally, as well as specific environmental effects on CI geometries and energies. In order to model such effects, we employ the full multiple spawning (FMS) method for multistate quantum dynamics, together with hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy surfaces using both semiempirical and ab initio QM methods. In this article, we present an overview of these methods, and a comparison of the excited-state dynamics of several biological chromophores in solvent and protein environments. Aqueous solvation increases the rate of quenching to the ground state for both the photoactive yellow protein (PYP) and green fluorescent protein (GFP) chromophores, apparently by energetic stabilization of their respective CIs. In contrast, solvation in methanol retards the quenching process of the retinal protonated Schiff base (RPSB), the rhodopsin chromophore. Protein environments serve to direct the excited-state dynamics, leading to higher quantum yields and enhanced reaction selectivity." @default.
• W2155402015 created "2016-06-24" @default.
• W2155402015 creator A5035819232 @default.
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• W2155402015 creator A5060113142 @default.
• W2155402015 creator A5067468644 @default.
• W2155402015 creator A5083715093 @default.
• W2155402015 date "2008-12-17" @default.
• W2155402015 modified "2023-09-23" @default.
• W2155402015 title "Photodynamics in Complex Environments: <i>Ab Initio</i> Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics" @default.
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