Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back

(2015) Irene Conti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study

(2014) Artur Nenov et al.   CHEMPHYSCHEM

Probing the Conical Intersection Dynamics of the RNA Base Uracil by UV-Pump Stimulated-Raman-Probe Signals; Ab Initio Simulations

(2014) Benjamin P. Fingerhut et al.   Journal of Chemical Theory and Computation

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

Modelling Time-Resolved Two-Dimensional Electronic Spectroscopy of the Primary Photoisomerization Event in Rhodopsin

(2014) Ivan Rivalta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian

(2014) Artur Nenov et al.   Journal of Physical Chemistry Letters

Base Stacking in Adenosine Dimers Revealed by Femtosecond Transient Absorption Spectroscopy

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

Microjoule-level, tunable sub-10  fs UV pulses by broadband sum-frequency generation

(2014) Rocio Borrego Varillas et al.   OPTICS LETTERS

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

(2014) Huabing Yin et al.   PHYSICAL REVIEW LETTERS

Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide

(2014) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Charge separation and charge delocalization identified in long-living states of photoexcited DNA

(2014) D. B. Bucher et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

(2014) Artur Nenov et al.   Computational and Theoretical Chemistry

Quantum-classical effective-modes dynamics of the ππ* → nπ* decay in 9H-adenine. A quadratic vibronic coupling model

(2013) David Picconi et al.   FARADAY DISCUSSIONS

Ab initiosimulations of two-dimensional electronic spectra: The SOS//QM/MM approach

(2013) Ivan Rivalta et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Excited state dynamics of DNA bases

(2013) Karl Kleinermanns et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Vibronic Coupling Dominates the Electronic Circular Dichroism of the Benzene Chromophore 1Lb band

(2013) Gennaro Pescitelli et al.   JOURNAL OF ORGANIC CHEMISTRY

Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach

(2013) Daniele Padula et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast Excited-State Dynamics in Hexaethyleneglycol-Linked DNA Homoduplexes Made of A·T Base Pairs

(2013) Jinquan Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-dimensional Fourier transform spectroscopy in the ultraviolet with sub-20 fs pump pulses and 250–720 nm supercontinuum probe

(2013) N Krebs et al.   NEW JOURNAL OF PHYSICS

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

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

Formation and Direct Repair of UV-induced Dimeric DNA Pyrimidine Lesions

(2013) Andrea Christa Kneuttinger et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the ππ*/nπ* internal conversion in thymine

(2012) David Picconi et al.   JOURNAL OF CHEMICAL PHYSICS

Proton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism

(2012) Vicenta Sauri et al.   Journal of Chemical Theory and Computation

N–H Stretching Modes of Adenosine Monomer in Solution Studied by Ultrafast Nonlinear Infrared Spectroscopy and Ab Initio Calculations

(2012) Christian Greve et al.   JOURNAL OF PHYSICAL CHEMISTRY A

N–H Stretching Excitations in Adenosine-Thymidine Base Pairs in Solution: Pair Geometries, Infrared Line Shapes, and Ultrafast Vibrational Dynamics

(2012) Christian Greve 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

On the Deactivation Mechanisms of Adenine–Thymine Base Pair

(2012) João Paulo Gobbo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Two-Dimensional Electronic Spectroscopy in the Ultraviolet Wavelength Range

(2012) Brantley A. West et al.   Journal of Physical Chemistry Letters

Electronic Excitation Energy Transfer between Nucleobases of Natural DNA

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

Quantum dynamics of electron-transfer reactions: photoinduced intermolecular electron transfer in a porphyrin–quinone complex

(2012) Raffaele Borrelli et al.   MOLECULAR PHYSICS

Ultrabroadband femtosecond two-dimensional ultraviolet transient absorption

(2012) Gerald Auböck et al.   OPTICS LETTERS

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

The Interplay between ππ*/nπ* Excited States in Gas-Phase Thymine: A Quantum Dynamical Study

(2011) David Picconi et al.   CHEMPHYSCHEM

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

(2011) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

The generalized active space concept in multiconfigurational self-consistent field methods

(2011) Dongxia Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Observation of Long-Lived Excited States in DNA Oligonucleotides with Significant Base Sequence Disorder

(2011) Kimberly de La Harpe et al.   Journal of Physical Chemistry Letters

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

(2010) Ignacio Vayá et al.   CHEMPHYSCHEM

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

Coherently wired light-harvesting in photosynthetic marine algae at ambient temperature

(2010) Elisabetta Collini et al.   NATURE

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

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

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

Two-dimensional near-ultraviolet spectroscopy of aromatic residues in amyloid fibrils: a first principles study

(2010) Jun Jiang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives

(2009) Darius Abramavicius et al.   CHEMICAL REVIEWS

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Deciphering Low Energy Deactivation Channels in Adenine

(2009) Irene Conti 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

Two-Dimensional Ultrafast Fourier Transform Spectroscopy in the Deep Ultraviolet

(2009) Chien-hung Tseng et al.   OPTICS EXPRESS

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

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

Formation of Clustered DNA Damage after High-LET Irradiation: A Review

(2008) Megumi HADA et al.   JOURNAL OF RADIATION RESEARCH

Ground-State Recovery Following UV Excitation is Much Slower in G·C−DNA Duplexes and Hairpins Than in Mononucleotides

(2008) Carlos E. Crespo-Hernández et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Getting to guanine: mechanism and dynamics of charge separation and charge recombination in DNA revisited

(2008) Frederick D. Lewis et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

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