Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis

High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT) n to Natural DNA

(2016) Ignacio Vayá et al.   CHEMISTRY-A EUROPEAN JOURNAL

Excimers and Exciplexes in Photoinitiated Processes of Oligonucleotides

(2016) Vincent A. Spata et al.   Journal of Physical Chemistry Letters

Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics

(2016) Clemens Rauer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Challenges in Simulating Light-Induced Processes in DNA

(2016) Philipp Marquetand et al.   MOLECULES

Characterization of the excited states of DNA building blocks: a coupled cluster computational study

(2016) Zsuzsanna Benda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

UV-Induced Charge Transfer States in DNA Promote Sequence Selective Self-Repair

(2015) Dominik Benjamin Bucher et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Noncanonical Stacking Geometries of Nucleobases as a Preferred Target for Solar Radiation

(2015) Ruslan R. Ramazanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

UV-induced DNA Damage: The Role of Electronic Excited States

(2015) Dimitra Markovitsi   PHOTOCHEMISTRY AND PHOTOBIOLOGY

QM/MM studies reveal pathways leading to the quenching of the formation of thymine dimer photoproduct by flanking bases

(2015) Wook Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Excitonic Coupling and Charge-Transfer States in the Absorption and CD Spectra of Adenine-Based Oligonucleotides Investigated through QM/MM Simulations

(2014) Vincent A. Spata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Base Stacking in Adenosine Dimers Revealed by Femtosecond Transient Absorption Spectroscopy

(2014) Jinquan Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge-Transfer Excited States in Aqueous DNA: Insights from Many-Body Green’s Function Theory

(2014) Huabing Yin et al.   PHYSICAL REVIEW LETTERS

Multi-Pathway Excited State Relaxation of Adenine Oligomers in Aqueous Solution: A Joint Theoretical and Experimental Study

(2013) Akos Banyasz et al.   CHEMISTRY-A EUROPEAN JOURNAL

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Effects of dynamic disorder on exciton delocalization and photoinduced charge separation in DNA

(2013) Alexander A. Voityuk   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution

(2013) Felix Plasser et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

(2012) Felix Plasser et al.   Journal of Chemical Theory and Computation

UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions

(2012) Felix Plasser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of molecular dynamics and solvation on the electronic structure of molecular probes

(2012) Pasquale Caruso et al.   THEORETICAL CHEMISTRY ACCOUNTS

Interplay between “Neutral” and “Charge-Transfer” Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides

(2011) Roberto Improta et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Base Pairing Enhances Fluorescence and Favors Cyclobutane Dimer Formation Induced upon Absorption of UVA Radiation by DNA

(2011) Akos Banyasz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

(2010) Adélia J. A. Aquino et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level

(2010) Irene Conti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

(2010) M. Barbatti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Conformation Dependence of DNA Exciton Parentage

(2009) E. B. Starikov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

UV-Induced Structural Changes of Model DNA Helices Probed by Optical Spectroscopy

(2009) Akos Banyasz et al.   Journal of Physical Chemistry C

Excited States Decay of the A−T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-methyl-thymine)2Stacked Tetramer

(2009) F. Santoro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the1ππ* Excitonic Bright States

(2009) Adrian W. Lange et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Role of Adenine Excimers in the Photophysics of Oligonucleotides

(2009) Gloria Olaso-González et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calculations of the exciton coupling elements between the DNA bases using the transition density cube method

(2008) Arkadiusz Czader et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Excitations and Spectra in Single-Stranded DNA

(2008) Stefano Tonzani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strong coupling between adenine nucleobases in DNA single strands revealed by circular dichroism using synchrotron radiation

(2008) Umesh Kadhane et al.   PHYSICAL REVIEW E

UV excitation of single DNA and RNA strands produces high yields of exciplex states between two stacked bases

(2008) T. Takaya et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA