Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases

R Improta, F Santoro, L Blancafort - Chemical reviews, 2016 - ACS Publications
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 …

Progress and challenges in the calculation of electronic excited states

L González, D Escudero, L Serrano‐Andrés - ChemPhysChem, 2012 - Wiley Online Library
A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

Multi‐Mode and Dynamic Persistent Luminescence from Metal Cytosine Halides through Balancing Excited‐State Proton Transfer

G Xiao, X Fang, YJ Ma, D Yan - Advanced Science, 2022 - Wiley Online Library
Persistent luminescence has attracted great attention due to the unique applications in
molecular imaging, photodynamic therapy, and information storage, among many others …

Quadruple anticounterfeiting encryption: anion-modulated forward and reverse excitation-dependent multicolor afterglow in two-component ionic crystals

G Xiao, YJ Ma, X Fang, D Yan - ACS Applied Materials & …, 2022 - ACS Publications
Molecule-based afterglow materials with ultralong-lived excited states have attracted great
attention owing to their unique applications in light-emitting devices, information storage …

[图书][B] Tautomerism: methods and theories

L Antonov - 2013 - books.google.com
Covering the gap between basic textbooks and over-specialized scientific publications, this
is the first reference available to describe this interdisciplinary topic for PhD students and …

Femtosecond intersystem crossing in the DNA nucleobase cytosine

M Richter, P Marquetand… - The journal of …, 2012 - ACS Publications
Ab initio molecular dynamics including nonadiabatic and spin–orbit couplings on equal
footing is used to unravel the deactivation of cytosine after UV light absorption. Intersystem …

The role of πσ* states in the photochemistry of heteroaromatic biomolecules and their subunits: insights from gas-phase femtosecond spectroscopy

GM Roberts, VG Stavros - Chemical Science, 2014 - pubs.rsc.org
In an effort to illuminate why nature has chosen a particular set of bio-molecular 'building-
blocks' for life, recent years have seen an up-surge of gas-phase spectroscopy experiments …

Pragmatic approach to photodynamics: Mixed Landau–Zener surface hopping with intersystem crossing

J Suchan, J Janoš, P Slavicek - Journal of Chemical Theory and …, 2020 - ACS Publications
Ab initio excited state photodynamical simulations have entered the mainstream in the past
two decades, bringing techniques of various sophistication and computational requirements …

Photochemistry of nucleic acid bases and their thio-and aza-analogues in solution

M Pollum, L Martinez-Fernandez… - … in the Gas Phase and in …, 2015 - Springer
The steady-state and time-resolved photochemistry of the natural nucleic acid bases and
their sulfur-and nitrogen-substituted analogues in solution is reviewed. Emphasis is given to …

Photophysics of deoxycytidine and 5-methyldeoxycytidine in solution: a comprehensive picture by quantum mechanical calculations and femtosecond fluorescence …

L Martínez-Fernández, AJ Pepino… - Journal of the …, 2017 - ACS Publications
The study concerns the relaxation of electronic excited states of the DNA nucleoside
deoxycytidine (dCyd) and its methylated analogue 5-methyldeoxycytidine (5mdCyd), known …