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 …
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 …
A new benchmark set for excitation energy of charge transfer states: systematic investigation of coupled cluster type methods
The numerous existing publications on benchmarking quantum chemistry methods for
excited states rarely include Charge Transfer (CT) states, although many interesting …
excited states rarely include Charge Transfer (CT) states, although many interesting …
Semiempirical quantum-chemical orthogonalization-corrected methods: benchmarks of electronically excited states
D Tuna, Y Lu, A Koslowski, W Thiel - Journal of Chemical Theory …, 2016 - ACS Publications
The semiempirical orthogonalization-corrected OMx methods have recently been shown to
perform well in extensive ground-state benchmarks. They can also be applied to the …
perform well in extensive ground-state benchmarks. They can also be applied to the …
First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases
An extensive theoretical characterization of the singlet excited state manifold of the five
canonical DNA/RNA nucleobases (thymine, cytosine, uracil, adenine and guanine) in gas …
canonical DNA/RNA nucleobases (thymine, cytosine, uracil, adenine and guanine) in gas …
Benchmarking coupled cluster methods on singlet excited states of nucleobases
In this paper, coupled cluster methods CC2, CCSD, CCSDR (3) and EOM-CCSD (T) have
been benchmarked against CC3 for the transition energies of nucleobases. Beside …
been benchmarked against CC3 for the transition energies of nucleobases. Beside …
Ultrafast electronic deactivation of UV-excited adenine and its ribo-and deoxyribonucleosides and-nucleotides: A comparative study
UC Stange, F Temps - Chemical Physics, 2018 - Elsevier
The high stability of the DNA bases after UV photoexcitation is generally ascribed to their
intrinsic ability to dissipate the supplied electronic energy on ultrafast time scales. The sugar …
intrinsic ability to dissipate the supplied electronic energy on ultrafast time scales. The sugar …
Characterization of the excited states of DNA building blocks: a coupled cluster computational study
DNA building blocks consisting of up to four nucleobases are investigated using the EOM-
CCSD and CC2-LR methods in two B-DNA-like arrangements of a poly-adenine: poly …
CCSD and CC2-LR methods in two B-DNA-like arrangements of a poly-adenine: poly …
Nonadiabatic Effect in Photodissociation Dynamics of Thiophenol via the 1ππ* State
GSM Lin, C Xie, D Xie - The Journal of Physical Chemistry A, 2018 - ACS Publications
Nonadiabatic photodissociation dynamics of thiophenol (PhSH) and deuterated thiophenol
(PhSD) via the 1ππ* state was investigated by a reduced three-dimensional (3D) quantum …
(PhSD) via the 1ππ* state was investigated by a reduced three-dimensional (3D) quantum …