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

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

Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

(2013) Aditya N. Panda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

(2013) Mario Barbatti et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine

(2012) Mario Barbatti et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

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

Benchmark Studies on the Building Blocks of DNA. 2. Effect of Biological Environment on the Electronic Excitation Spectrum of Nucleobases

(2012) Péter G. Szalay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

(2012) Kevin E. Riley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Base-Stacking Disorder and Excited-State Dynamics in Single-Stranded Adenine Homo-oligonucleotides

(2012) Charlene Su et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Structural Dynamics and Base Pair Sequence on the Nature of Excited States in DNA Hairpins

(2012) Sameer Patwardhan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Excitation Energy Transfer between Nucleobases of Natural DNA

(2012) Ignacio Vayá et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine

(2012) Tomáš Zelený et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronically excited states and photodynamics: a continuing challenge

(2012) Felix Plasser et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

A semiclassical dynamics simulation for a long-lived excimer state of π-stacked adenines

(2011) Wenying Zhang et al.   CHEMICAL PHYSICS LETTERS

Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

(2011) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine

(2010) Jaroslaw J. Szymczak et al.   CHEMICAL PHYSICS

High-Energy Long-Lived Excited States in DNA Double Strands

(2010) Ignacio Vayá et al.   CHEMPHYSCHEM

Variational configuration interaction methods and comparison with perturbation theory

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

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

Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics

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

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

Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions

(2010) Claudio A. Morgado 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

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

Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited†

(2009) Thomas Müller   JOURNAL OF PHYSICAL CHEMISTRY A

Deuterium Isotope Effect on Excited-State Dynamics in an Alternating GC Oligonucleotide

(2009) Kimberly de La Harpe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

The Role of Adenine Excimers in the Photophysics of Oligonucleotides

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

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

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

On the nature of the π → π* ionic excited states: The V state of ethene as a prototype

(2008) Celestino Angeli   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals

(2008) Yan Zhao et al.   THEORETICAL CHEMISTRY ACCOUNTS