Monomeric adenine decay dynamics influenced by the DNA environment

Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

(2011) You Lu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution

(2011) Zhenggang Lan et al.   CHEMPHYSCHEM

Cover Picture: Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+ in Aqueous Solution (Chem. Eur. J. 20/2010)

(2010) Marc-Etienne Moret et al.   CHEMISTRY-A EUROPEAN JOURNAL

Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2

(2010) Mario R. Silva-Junior et al.   Journal of Chemical Theory and Computation

Azomethane: Nonadiabatic Photodynamical Simulations in Solution

(2010) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment

(2010) Emilie Cauët et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics

(2010) Anastassia N. Alexandrova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Is MD Geometry Sampling Sufficient for Nucleobase Electronic Structure Analysis of ET Reactions? Comparing Classical MD and QM/MM Methods

(2010) Shahar Keinan et al.   Journal of Physical Chemistry C

Fluorescence of DNA Duplexes: From Model Helices to Natural DNA

(2010) Dimitra Markovitsi et al.   Journal of Physical Chemistry Letters

Nonradiative Decay Mechanisms in DNA Model Systems

(2010) Bern Kohler   Journal of Physical Chemistry Letters

Fluorescence of Natural DNA: From the Femtosecond to the Nanosecond Time Scales

(2010) Ignacio Vayá et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Does Stacking Restrain the Photodynamics of Individual Nucleobases?

(2010) Dana Nachtigallová et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. An INDO/S study

(2010) Alexander A. Voityuk   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The effect of π-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine–adenine, thymine–thymine and adenine–thymine dimers

(2010) Ksenia B. Bravaya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

(2010) Fabrizio Santoro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of bacteriorhodopsin proton pumping

(2010) P. Altoe et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular Dynamics and Quantum Mechanics of RNA: Conformational and Chemical Change We Can Believe In

(2009) Mark A. Ditzler et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case†

(2009) Roberto Improta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory

(2009) Lasse Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conformation Dependence of DNA Exciton Parentage

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

Exciting DNA

(2009) Torsten Fiebig   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent Reorganization Energies in A-DNA, B-DNA, and Rhodamine 6G−DNA Complexes from Molecular Dynamics Simulations with a Polarizable Force Field

(2009) Egor Vladimirov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent Fluctuations Drive the Hole Transfer in DNA: A Mixed Quantum−Classical Study

(2009) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM engines

(2009) Yohsuke Hagiwara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Absorption of UV radiation by DNA: Spatial and temporal features

(2009) Dimitra Markovitsi et al.   MUTATION RESEARCH-REVIEWS IN MUTATION RESEARCH

DNA Excited-State Dynamics: From Single Bases to the Double Helix

(2008) Chris T. Middleton et al.   Annual Review of Physical Chemistry

A direct ab initio molecular dynamics (MD) study on the repair reactions of stacked thymine dimer

(2008) Hiroto Tachikawa et al.   CHEMICAL PHYSICS LETTERS

Absorption Spectrum of A-T DNA Unraveled by Quantum Mechanical Calculations in Solution on the (dA)2⋅(dT)2Tetramer

(2008) Fabrizio Santoro et al.   CHEMPHYSCHEM

Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study

(2008) E. Fabiano et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Insight into the Intrinsic Ultrafast Formation of Cyclobutane Pyrimidine Dimers in UV-Irradiated DNA: Thymine versus Cytosine

(2008) Juan José Serrano-Pérez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Excitations and Spectra in Single-Stranded DNA

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

Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

(2008) Mario Barbatti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic splitting in the excited states of DNA base homodimers and -trimers: an evaluation of short-range and Coulombic interactions

(2008) Dana Nachtigallová et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution

(2008) Roberto Improta   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Base Sequence and Higher-Order Structure Induce the Complex Excited-State Dynamics in DNA

(2008) N. K. Schwalb et al.   SCIENCE