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 …
Understanding the surface hopping view of electronic transitions and decoherence
We present a current, up-to-date review of the surface hopping methodology for solving
nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping …
nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping …
Femtosecond stimulated Raman spectroscopy
DR Dietze, RA Mathies - ChemPhysChem, 2016 - Wiley Online Library
Femtosecond stimulated Raman spectroscopy (FSRS) is an ultrafast nonlinear optical
technique that provides vibrational structural information with high temporal (sub‐50 fs) …
technique that provides vibrational structural information with high temporal (sub‐50 fs) …
Catching conical intersections in the act: Monitoring transient electronic coherences by attosecond stimulated X-ray Raman signals
Conical intersections (CIs) dominate the pathways and outcomes of virtually all
photophysical and photochemical molecular processes. Despite extensive experimental and …
photophysical and photochemical molecular processes. Despite extensive experimental and …
Simulating coherent multidimensional spectroscopy of nonadiabatic molecular processes: From the infrared to the x-ray regime
Crossings of electronic potential energy surfaces in nuclear configuration space, known as
conical intersections, determine the rates and outcomes of a large class of photochemical …
conical intersections, determine the rates and outcomes of a large class of photochemical …
Ultrafast spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going
Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …
Global flux surface hopping approach for mixed quantum-classical dynamics
A novel global flux surface hopping (GFSH) approach is proposed. In this method, the
surface hopping probabilities rely on the gross population flow between states, rather than …
surface hopping probabilities rely on the gross population flow between states, rather than …
Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
M Richter, S Mai, P Marquetand… - Physical Chemistry …, 2014 - pubs.rsc.org
Ab initio molecular dynamics simulations have been performed in order to investigate the
relaxation dynamics of uracil after UV excitation in gas phase. Intersystem crossing (ISC) …
relaxation dynamics of uracil after UV excitation in gas phase. Intersystem crossing (ISC) …
Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry
H Yu, JA Sanchez-Rodriguez, M Pollum… - Physical Chemistry …, 2016 - pubs.rsc.org
The photodynamic properties of molecules determine their ability to survive in harsh
radiation environments. As such, the photostability of heterocyclic aromatic compounds to …
radiation environments. As such, the photostability of heterocyclic aromatic compounds to …
Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clusters
Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase
and in aqueous solution are still not fully resolved. Here we combine theoretical UV …
and in aqueous solution are still not fully resolved. Here we combine theoretical UV …