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 …
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies
Methods able to simultaneously account for both static and dynamic electron correlations
have often been employed, not only to model photochemical events but also to provide …
have often been employed, not only to model photochemical events but also to provide …
The IPEA dilemma in CASPT2
Multi-configurational second order perturbation theory (CASPT2) has become a very
popular method for describing excited-state properties since its development in 1990. To …
popular method for describing excited-state properties since its development in 1990. To …
Understanding DNA under oxidative stress and sensitization: The role of molecular modeling
DNA is constantly exposed to damaging threats coming from oxidative stress, ie, from the
presence of free radicals and reactive oxygen species. Sensitization from exogenous and …
presence of free radicals and reactive oxygen species. Sensitization from exogenous and …
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 …
Two-dimensional UV spectroscopy: a new insight into the structure and dynamics of biomolecules
R Borrego-Varillas, A Nenov, L Ganzer, A Oriana… - Chemical …, 2019 - pubs.rsc.org
Two-dimensional (2D) spectroscopy, originally developed for nuclear magnetic resonance,
has been recently extended to the infrared and visible regimes. In this technique sequences …
has been recently extended to the infrared and visible regimes. In this technique sequences …
A unified experimental/theoretical description of the ultrafast photophysics of single and double thionated uracils
DC Teles‐Ferreira, I Conti… - … A European Journal, 2020 - Wiley Online Library
Photoinduced processes in thiouracil derivatives have lately attracted considerable attention
due to their suitability for innovative biological and pharmacological applications. Here, sub …
due to their suitability for innovative biological and pharmacological applications. Here, sub …
Ab initio quasiclassical simulation of femtosecond time-resolved two-dimensional electronic spectra of pyrazine
Two-dimensional (2D) electronic spectroscopy is a powerful nonlinear technique which
provides spectroscopic information on two frequency axes as well as dynamical information …
provides spectroscopic information on two frequency axes as well as dynamical information …
Towards accurate simulation of two-dimensional electronic spectroscopy
We introduce the basic concepts of two-dimensional electronic spectroscopy (2DES) and a
general theoretical framework adopted to calculate, from first principles, the nonlinear …
general theoretical framework adopted to calculate, from first principles, the nonlinear …