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 …
Nucleic acids as a playground for the computational study of the photophysics and photochemistry of multichromophore assemblies
Conspectus The interaction between light and multichromophoric assemblies (MCAs) is the
primary event of many fundamental processes, from photosynthesis to organic photovoltaics …
primary event of many fundamental processes, from photosynthesis to organic photovoltaics …
Surface hop** dynamics with correlated single-reference methods: 9H-adenine as a case study
Surface hop** dynamics methods using the coupled cluster to approximated second order
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …
Highly efficient surface hop** dynamics using a linear vibronic coupling model
We report an implementation of the linear vibronic coupling (LVC) model within the surface
hop** dynamics approach and present utilities for parameterizing this model in a blackbox …
hop** dynamics approach and present utilities for parameterizing this model in a blackbox …
Template-free fabrication of nitrogen-doped hollow carbon spheres for high-performance supercapacitors based on a scalable homopolymer vesicle
Presented in this article is the template-free fabrication of nitrogen-doped hollow carbon
spheres (N-HCSs) as electrode materials for high-performance supercapacitors based on …
spheres (N-HCSs) as electrode materials for high-performance supercapacitors based on …
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy
Molecular‐level understanding of photoinduced processes is critically important for
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …
Nonadiabatic absorption spectra and ultrafast dynamics of DNA and RNA photoexcited nucleobases
We have recently proposed a protocol for Quantum Dynamics (QD) calculations, which is
based on a parameterisation of Linear Vibronic Coupling (LVC) Hamiltonians with Time …
based on a parameterisation of Linear Vibronic Coupling (LVC) Hamiltonians with Time …
Nonlinear molecular electronic spectroscopy via mctdh quantum dynamics: From exact to approximate expressions
We present an accurate and efficient approach to computing the linear and nonlinear optical
spectroscopy of a closed quantum system subject to impulsive interactions with an incident …
spectroscopy of a closed quantum system subject to impulsive interactions with an incident …
[BOOK][B] Photoinduced processes in nucleic acids
Photoinduced processes in nucleic acids are phenomena of fundamental interest in diverse
fields, from prebiotic studies, through medical research on carcinogenesis, to the …
fields, from prebiotic studies, through medical research on carcinogenesis, to the …
On the participation of photoinduced N–H bond fission in aqueous adenine at 266 and 220 nm: a combined ultrafast transient electronic and vibrational absorption …
GM Roberts, HJB Marroux, MP Grubb… - The Journal of …, 2014 - ACS Publications
A combination of ultrafast transient electronic absorption spectroscopy (TEAS) and transient
vibrational absorption spectroscopy (TVAS) is used to investigate whether photoinduced N …
vibrational absorption spectroscopy (TVAS) is used to investigate whether photoinduced N …