Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Multireference electron correlation methods: Journeys along potential energy surfaces
JW Park, R Al-Saadon, MK MacLeod… - Chemical …, 2020 - ACS Publications
Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
correlation in a balanced way and, therefore, can yield accurate and predictive results even …
Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores
The steric-environment sensitivity of fluorescence of 9, 10-bis (N, N-dialkylamino)
anthracenes (BDAA s) was studied experimentally and theoretically. A new design strategy …
anthracenes (BDAA s) was studied experimentally and theoretically. A new design strategy …
Assessment of approximate coupled-cluster and algebraic-diagrammatic-construction methods for ground-and excited-state reaction paths and the conical …
D Tuna, D Lefrancois, Ł Wolański… - Journal of Chemical …, 2015 - ACS Publications
As a minimal model of the chromophore of rhodopsin proteins, the penta-2, 4-dieniminium
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …
Analytic first-order derivatives of (X) MS, XDW, and RMS variants of the CASPT2 and RASPT2 methods
Y Nishimoto, S Battaglia, R Lindh - Journal of Chemical Theory …, 2022 - ACS Publications
Crossings between states involve complex electronic structures, making the accurate
characterization of the crossing point difficult. In this study, the analytic derivatives of three …
characterization of the crossing point difficult. In this study, the analytic derivatives of three …
Dynamic electron correlation effects on the ground state potential energy surface of a retinal chromophore model
The ground state potential energy surface of the retinal chromophore of visual pigments (eg,
bovine rhodopsin) features a low-lying conical intersection surrounded by regions with …
bovine rhodopsin) features a low-lying conical intersection surrounded by regions with …
Mapping the excited state potential energy surface of a retinal chromophore model with multireference and equation-of-motion coupled-cluster methods
The photoisomerization of the retinal chromophore of visual pigments proceeds along a
complex reaction coordinate on a multidimensional surface that comprises a hydrogen-out …
complex reaction coordinate on a multidimensional surface that comprises a hydrogen-out …
Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base
We investigate the photoisomerization of a model retinal protonated Schiff base (trans-
PSB3) using ab initio multiple spawning (AIMS) based on multistate second order …
PSB3) using ab initio multiple spawning (AIMS) based on multistate second order …
Conical intersection and potential energy surface features of a model retinal chromophore: Comparison of EOM-CC and multireference methods
This work investigates the performance of equation-of-motion coupled-cluster (EOM-CC)
methods for describing the changes in the potential energy surfaces of the penta-2, 4 …
methods for describing the changes in the potential energy surfaces of the penta-2, 4 …