Modulation of charge transfer by N-alkylation to control photoluminescence energy and quantum yield

Andrew T. Turley, Andrew Danos, Antonio Prlj, Andrew P. Monkman, Basile F. E. Curchod, Paul R. McGonigal and Marc K. Etherington

Chem. Sci., 2020, 11, 6990
DOI: 10.1039/D0SC02460K

Solvent effects on the excited state characteristics of adenine–thymine base pairs

S. Saha and H. M. Quiney

RSC Adv., 2017, 7, 33426
DOI: 10.1039/C7RA03244G

Sequential electron transfer governs the UV-induced self-repair of DNA photolesions

Rafał Szabla, Holger Kruse, Petr Stadlbauer, Jiří Šponer and Andrzej L. Sobolewski

Chem. Sci., 2018, 9, 3131
DOI: 10.1039/C8SC00024G

Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides

Lara Martínez-Fernández and Roberto Improta

Photochem Photobiol Sci, 2017, 16, 1277
DOI: 10.1039/c7pp00154a

The photoactivated dynamics of dGpdC and dCpdG sequences in DNA: a comprehensive quantum mechanical study

Lara Martínez-Fernández, James Alexander Green, Luciana Esposito, Martha Yaghoubi Jouybari, Yuyuan Zhang, Fabrizio Santoro, Bern Kohler and Roberto Improta

Chem. Sci., 2024, 15, 9676
DOI: 10.1039/D4SC00910J

Photoactivated proton coupled electron transfer in DNA: insights from quantum mechanical calculations

Lara Martinez-Fernandez and Roberto Improta

Faraday Discuss., 2018, 207, 199
DOI: 10.1039/C7FD00195A

Sequence-dependent thymine dimerization and lifetimes of the photoexcited state of oligonucleotides

Akira Takakado and Koichi Iwata

Chem. Commun., 2022, 58, 10198
DOI: 10.1039/D2CC03902H

Vibrations of the guanine–cytosine pair in chloroform: an anharmonic computational study

James A. Green and Roberto Improta

Phys. Chem. Chem. Phys., 2020, 22, 5509
DOI: 10.1039/C9CP06373K

How nature covers its bases

Samuel Boldissar and Mattanjah S. de Vries

Phys. Chem. Chem. Phys., 2018, 20, 9701
DOI: 10.1039/C8CP01236A

Studying the excited electronic states of guanine rich DNA quadruples by quantum mechanical methods: main achievements and perspectives

Lara Martínez-Fernández, Luciana Esposito and Roberto Improta

Photochem Photobiol Sci, 2020, 19, 436
DOI: 10.1039/d0pp00065e

Surface hopping modeling of charge and energy transfer in active environments

Josene M. Toldo, Mariana T. do Casal, Elizete Ventura, Silmar A. do Monte and Mario Barbatti

Phys. Chem. Chem. Phys., 2023, 25, 8293
DOI: 10.1039/D3CP00247K

Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine

Marta Duchi, Michael P. O’Hagan, Rhea Kumar, Simon J. Bennie, M. Carmen Galan, Basile F. E. Curchod and Thomas A. A. Oliver

Phys. Chem. Chem. Phys., 2019, 21, 14407
DOI: 10.1039/C8CP07864E

The optical properties of adenine cation in different oligonucleotides: a PCM/TD-DFT study

Lara Martinez-Fernandez, Aurora Muñoz-Losa, Luciana Esposito and Roberto Improta

Theor Chem Acc, 2018, 137
DOI: 10.1007/s00214-018-2223-2

Wavelength dependent excited state dynamics observed in canonical pyrimidine nucleosides

Peicong Wu, Xueli Wang, Haifeng Pan and Jinquan Chen

Journal of Photochemistry and Photobiology, 2023, 18, 100211
DOI: 10.1016/j.jpap.2023.100211

Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models

Lara Martinez-Fernandez, Giacomo Prampolini, Javier Cerezo, Yanli Liu, Fabrizio Santoro and Roberto Improta

Chemical Physics, 2018, 515, 493
DOI: 10.1016/j.chemphys.2018.07.012

Transient absorption and time-resolved vibrational studies of photophysical and photochemical processes in DNA-intercalating polypyridyl metal complexes or cationic porphyrins

Páraic M. Keane and John M. Kelly

Coordination Chemistry Reviews, 2018, 364, 137
DOI: 10.1016/j.ccr.2018.02.018

Benchmarking Quantum Mechanical Methods for the Description of Charge-Transfer States in π-Stacked Nucleobases

Camilo Zuluaga, Vincent A. Spata and Spiridoula Matsika

J. Chem. Theory Comput., 2021, 17, 376
DOI: 10.1021/acs.jctc.0c00973

Electron transfer from guanosine to the lowest triplet excited state of 4-nitroindole through hydrogen-bonded complex

Zhao Ye, Yong Du, Xinghang Pan, Xuming Zheng and Jiadan Xue

Journal of Photochemistry and Photobiology A: Chemistry, 2021, 408, 113106
DOI: 10.1016/j.jphotochem.2020.113106

Role of base arrangements and intermolecular hydrogen bonding in charge-transfer states of thymine-adenine dinucleotide in aqueous solution

Jian Luo, Yan Liu and Songqiu Yang

Journal of Photochemistry and Photobiology A: Chemistry, 2017, 337, 1
DOI: 10.1016/j.jphotochem.2017.01.001

Excited-State Dynamics of a DNA Duplex in a Deep Eutectic Solvent Probed by Femtosecond Time-Resolved IR Spectroscopy

Kimberly de La Harpe, Forrest R. Kohl, Yuyuan Zhang and Bern Kohler

J. Phys. Chem. A, 2018, 122, 2437
DOI: 10.1021/acs.jpca.7b12677

The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization

Evangelos Balanikas, Lara Martinez-Fernandez, Roberto Improta, Peter Podbevšek, Gérard Baldacchino and Dimitra Markovitsi

J. Phys. Chem. Lett., 2021, 12, 8309
DOI: 10.1021/acs.jpclett.1c01846

Evolution of the Excitonic State of DNA Stacked Thymines: Intrabase ππ* → S0 Decay Paths Account for Ultrafast (Subpicosecond) and Longer (>100 ps) Deactivations

Irene Conti and Marco Garavelli

J. Phys. Chem. Lett., 2018, 9, 2373
DOI: 10.1021/acs.jpclett.8b00698

Adenine Radical Cation Formation by a Ligand-Centered Excited State of an Intercalated Chromium Polypyridyl Complex Leads to Enhanced DNA Photo-oxidation

Frederico A. Baptista, Dorottya Krizsan, Mark Stitch, Igor V. Sazanovich, Ian P. Clark, Michael Towrie, Conor Long, Lara Martinez-Fernandez, Roberto Improta, Noel A. P. Kane-Maguire, John M. Kelly and Susan J. Quinn

J. Am. Chem. Soc., 2021, 143, 14766
DOI: 10.1021/jacs.1c06658

Nucleic Acids as a Playground for the Computational Study of the Photophysics and Photochemistry of Multichromophore Assemblies

Lara Martínez Fernández, Fabrizio Santoro and Roberto Improta

Acc. Chem. Res., 2022, 55, 2077
DOI: 10.1021/acs.accounts.2c00256

Noncanonical Isomers of Nucleoside Cation Radicals: An Ab Initio Study of the Dark Matter of DNA Ionization

Shu R. Huang and František Tureček

J. Phys. Chem. A, 2022, 126, 2480
DOI: 10.1021/acs.jpca.2c00894