Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems
S Löffelsender, P Beaujean… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
This review presents the theoretical background concerning simplified quantum chemistry
(sQC) methods to compute non‐linear optical (NLO) properties and their applications to …
(sQC) methods to compute non‐linear optical (NLO) properties and their applications to …
Ultrafast Formation of a Delocalized Triplet-Excited State in an Epigenetically Modified DNA Duplex under Direct UV Excitation
X Wang, L Martínez-Fernández, Y Zhang… - Journal of the …, 2024 - ACS Publications
Epigenetic modifications impart important functionality to nucleic acids during gene
expression but may increase the risk of photoinduced gene mutations. Thus, it is crucial to …
expression but may increase the risk of photoinduced gene mutations. Thus, it is crucial to …
Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM
We present a series of new implementations that we recently introduced in COBRAMM, the
open‐source academic software developed in our group. The goal of these implementations …
open‐source academic software developed in our group. The goal of these implementations …
Assessment of state-averaged driven similarity renormalization group on vertical excitation energies: Optimal flow parameters and applications to nucleobases
M Wang, WH Fang, C Li - Journal of Chemical Theory and …, 2022 - ACS Publications
We present a comprehensive excited-state benchmark for the state-averaged (SA) driven
similarity renormalization group (DSRG)[Li, C.; Evangelista, FAJ Chem. Phys. 2018, 148 …
similarity renormalization group (DSRG)[Li, C.; Evangelista, FAJ Chem. Phys. 2018, 148 …
Effect of the DNA Polarity on the Relaxation of its Electronic Excited States
The DNA polarity, ie., the order in which nucleobases are connected together via the
phosphodiester backbone, is crucial for several biological processes. But, so far, there has …
phosphodiester backbone, is crucial for several biological processes. But, so far, there has …
Nonadiabatic vibrational resonance Raman spectra from quantum dynamics propagations with LVC models. Application to thymine
Q Xu, D Aranda, M Yaghoubi Jouybari… - The Journal of …, 2022 - ACS Publications
We present a viable protocol to compute vibrational resonance Raman (vRR) spectra for
systems with several close-lying and potentially coupled electronic states. It is based on the …
systems with several close-lying and potentially coupled electronic states. It is based on the …
Quantum dynamics of the photoinduced charge separation in a symmetric donor–acceptor–donor triad: The role of vibronic couplings, symmetry and temperature
D Picconi - The Journal of Chemical Physics, 2022 - pubs.aip.org
The photoinduced charge separation in a symmetric donor–acceptor–donor (D–A–D) triad is
studied quantum mechanically using a realistic diabatic vibronic coupling model. The model …
studied quantum mechanically using a realistic diabatic vibronic coupling model. The model …
Theoretical aspects of the adsorption of normal and modified base pairs of DNA on graphene models toward DNA sequencing
R Radhika, R Shankar - Journal of Biomolecular Structure and …, 2023 - Taylor & Francis
A theoretical understanding of the adsorption of DNA base pairs (GC, AT, CAF-T and CAF-
C) on the graphene models (Gr, SiGr and SiGr-COOH) is investigated. Among the …
C) on the graphene models (Gr, SiGr and SiGr-COOH) is investigated. Among the …
DNA photostability
L Martínez-Fernández, A Francés-Monerris - Theoretical and …, 2023 - Elsevier
This chapter provides an overview of the photophysical properties of isolated DNA/RNA
nucleobases, rationalizing their intrinsic photostability based on quantum mechanical static …
nucleobases, rationalizing their intrinsic photostability based on quantum mechanical static …