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Dynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models.
The dynamics of collisions of CO2 with a perfluorinated alkanethiol self-assembled monolayer (F-SAM) on gold were investigated by classical trajectory calculations using explicit atom (EA) and unitedExpand
Molecular dynamics simulations of binding modes between methylene blue and DNA with alternating GC and AT sequences.
The understanding of interactions between small molecules and DNA is crucial to design new anticancer drugs targeted to DNA. Methylene blue (MB) is a phenothiazinium dye that has shown promisingExpand
Challenges in Simulating Light-Induced Processes in DNA
In this contribution, we give a perspective on the main challenges in performing theoretical simulations of photoinduced phenomena within DNA and its molecular building blocks. We distinguish theExpand
Chemical Dynamics Simulations of CO2 in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer
Energy transfer in collisions of CO2, in the ground (0000) state and first excited (0110) bend state, with a perfluorinated alkanethiol self-assembled monolayer (F-SAM) was studied by quasiclassicalExpand
Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis† †Electronic
We show that in polyadenine UV photons are absorbed by excitons localized on up to three adjacent nucleobases.
Enhancing intersystem crossing in phenotiazinium dyes by intercalation into DNA.
Phenothiazinium dyes are used as photosensitizers in photodynamic therapy. Their mode of action is related to the generation of triplet excited states by intersystem crossing. Therefore,Expand
Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics.
The formation of cyclobutane thymine dimers is one of the most important DNA carcinogenic photolesions induced by ultraviolet irradiation. The long debated question whether thymine dimerization afterExpand
Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene
Abstract Nitronaphthalene derivatives efficiently populate their electronically excited triplet states upon photoexcitation through ultrafast intersystem crossing (ISC). Despite having been studiedExpand
Computational Photophysics in the Presence of an Environment.
Most processes triggered by ultraviolet (UV) or visible (vis) light in nature take place in complex biological environments. The first step in these photophysical events is the excitation of theExpand
Impact of Lipid Environment on Photodamage Activation of Methylene Blue
Lipid membrane photodamage in photodynamic therapy involves the penetration of a photosensitizer into the membrane, followed by photoactivation through intersystem crossing. The efficiency of bothExpand