Excited state dynamics of DNA bases

UV-Induced Amino → Imino Hydrogen-Atom Transfer in 1-Methylcytosine

(2012) Igor Reva et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photoreaction channels of the guanine–cytosine base pair explored by long-range corrected TDDFT calculations

(2012) Shohei Yamazaki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs

(2012) Monika Dargiewicz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DNA photodamage: Study of cyclobutane pyrimidine dimer formation in a locked thymine dinucleotide

(2012) W. J. Schreier et al.   SPECTROSCOPY-AN INTERNATIONAL JOURNAL

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

Isolated Gramicidin Peptides Probed by IR Spectroscopy

(2011) Anouk M. Rijs et al.   CHEMPHYSCHEM

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

(2011) Zhenggang Lan et al.   CHEMPHYSCHEM

Femtosecond Decay Dynamics of Intact Adenine and Thymine Base Pairs in a Supersonic Jet

(2011) Nam Joon Kim et al.   CHEMPHYSCHEM

On the Nature of the Long-Lived “Dark” State of Isolated 1-Methylthymine

(2011) Maksim Kunitski et al.   CHEMPHYSCHEM

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Phenotypic profiling of parents with cryptic nonclassic congenital adrenal hyperplasia: findings in 145 unrelated families

(2011) Radha Nandagopal et al.   EUROPEAN JOURNAL OF ENDOCRINOLOGY

The decay mechanism of photoexcited guanine − A nonadiabatic dynamics study

(2011) Mario Barbatti et al.   JOURNAL OF CHEMICAL PHYSICS

[2 + 2] Photocycloaddition Reaction Dynamics of Triplet Pyrimidines

(2011) Chunfan Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure of 2,4-Diaminopyrimidine–Theobromine Alternate Base Pairs

(2011) Zsolt Gengeliczki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

(2011) Dana Nachtigallová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Initial Excited-State Structural Dynamics of 9-Methyladenine from UV Resonance Raman Spectroscopy

(2011) Sulayman A. Oladepo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Excited State Proton Transfer Is Not Involved in the Ultrafast Deactivation of Guanine–Cytosine Pair in Solution

(2011) Lars Biemann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational dynamics of deoxyguanosine 5′-monophosphate following UV excitation

(2011) Jakob Brun Nielsen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Photosensitised pyrimidine dimerisation in DNA

(2011) M. Consuelo Cuquerella et al.   Chemical Science

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

(2010) Mario Barbatti et al.   CHEMICAL PHYSICS

Photophysics and photostability of adenine in aqueous solution: A theoretical study

(2010) Valdemir Ludwig et al.   CHEMICAL PHYSICS LETTERS

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

(2010) Ignacio Vayá et al.   CHEMPHYSCHEM

A Time-Dependent Picture of the Ultrafast Deactivation of keto-Cytosine Including Three-State Conical Intersections

(2010) Jesús González-Vázquez et al.   CHEMPHYSCHEM

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

Excited-State Dynamics of dGMP Measured by Steady-State and Femtosecond Fluorescence Spectroscopy†

(2010) Francois-Alexandre Miannay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Microhydration of the Guanine−Guanine and Guanine−Cytosine Base Pairs†

(2010) Shu-hei Urashima et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Wavelength Dependence of Electronic Relaxation in Isolated Adenine Using UV Femtosecond Time-Resolved Photoelectron Spectroscopy†

(2010) Nicholas L. Evans 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

DNA/RNA: Building Blocks of Life Under UV Irradiation

(2010) Thomas Gustavsson et al.   Journal of Physical Chemistry Letters

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

Cyclobutane Pyrimidine Photodimerization of DNA/RNA Nucleobases in the Triplet State

(2010) Teresa Climent et al.   Journal of Physical Chemistry Letters

Conformational Control of Thymine Photodimerization in Single-Strand and Duplex DNA Containing Locked Nucleic Acid TT Steps

(2010) Mahesh Hariharan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

UV-Induced TA Photoproducts: Formation and Hydrolysis in Double-Stranded DNA

(2010) Saâdia Asgatay 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

UVA-induced cyclobutane pyrimidine dimers in DNA: a direct photochemical mechanism?

(2010) Stéphane Mouret et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Long-lived fluorescence of homopolymeric guanine–cytosine DNA duplexes

(2010) Ignacio Vayá et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Guanine–aspartic acid interactions probed with IR–UV resonance spectroscopy

(2010) Bridgit O. Crews et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine

(2010) Zsolt Gengeliczki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The effect of C5 substitution on the photochemistry of uracil

(2010) Dana Nachtigallová 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

Role of excited-state hydrogen detachment and hydrogen-transfer processes for the excited-state deactivation of an aromatic dipeptide: N-acetyl tryptophan methyl amide

(2010) Dorit Shemesh 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

A new tandem mass spectrometer for photofragment spectroscopy of cold, gas-phase molecular ions

(2010) Annette Svendsen et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Understanding the differences in photochemical properties of substituted aminopyrimidines

(2010) Mireia Segado et al.   THEORETICAL CHEMISTRY ACCOUNTS

Redesigning the Architecture of the Base Pair: Toward Biochemical and Biological Function of New Genetic Sets

(2009) Andrew T. Krueger et al.   CHEMISTRY & BIOLOGY

Photoinduced Nonadiabatic Dynamics of 9H-Guanine

(2009) Zhenggang Lan et al.   CHEMPHYSCHEM

The Excited-State Lifetimes in a G⋅C DNA Duplex are Nearly Independent of Helix Conformation and Base-Pairing Motif

(2009) Kimberly de La Harpe et al.   CHEMPHYSCHEM

Are the five natural DNA/RNA base monomers a good choice from natural selection?

(2009) Luis Serrano-Andrés et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State†

(2009) Jaroslaw J. Szymczak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intersystem Crossing and Characterization of Dark States in the Pyrimidine Nucleobases Uracil, Thymine, and 1-Methylthymine†

(2009) Mihajlo Etinski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Dynamics of the Ultrafast ππ*/nπ* Population Transfer in Uracil and 5-Fluoro-Uracil in Water and Acetonitrile

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

Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-Fly Surface-Hopping Study with Semiempirical Methods

(2009) Zhenggang Lan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformation Dependence of DNA Exciton Parentage

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

Ultrashort Fluorescence Lifetimes of Hydrogen-Bonded Base Pairs of Guanosine and Cytidine in Solution

(2009) Nina K. Schwalb et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Photoinduced Dynamics of Guanosine Monophosphate in Water from Broad-Band Transient Absorption Spectroscopy and Quantum-Chemical Calculations

(2009) Venugopal Karunakaran et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thymine Dimerization in DNA Model Systems: Cyclobutane Photolesion Is Predominantly Formed via the Singlet Channel

(2009) Wolfgang J. Schreier 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

Absorption of UV radiation by DNA: Spatial and temporal features

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

πσ* excited states in molecular photochemistry

(2009) Michael N. R. Ashfold et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Shaping of a Conformationally Flexible Molecular Structure for Spectroscopy

(2008) Anouk M. Rijs et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Predicting Thymine Dimerization Yields from Molecular Dynamics Simulations

(2008) Yu Kay Law et al.   BIOPHYSICAL JOURNAL

Two- and three-state conical intersections in the uracil cation

(2008) Spiridoula Matsika   CHEMICAL PHYSICS

Electron correlation and molecular dynamics for excited states and photochemistry

(2008) Mario Barbatti et al.   CHEMICAL PHYSICS

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine

(2008) Ute Werner et al.   CHEMICAL PHYSICS

Conical intersections and ultrafast intramolecular excited-state dynamics in nucleic acid bases and electron donor–acceptor molecules

(2008) Marek Z. Zgierski 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

Electronic and Vibrational Spectroscopy of 1-Methylthymine and its Water Clusters: The Dark State Survives Hydration

(2008) Matthias Busker et al.   CHEMPHYSCHEM

Excited-State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways

(2008) Hanneli R. Hudock et al.   CHEMPHYSCHEM

Excited-State Dynamics of Isolated DNA Bases: A Case Study of Adenine

(2008) Christer Z. Bisgaard et al.   CHEMPHYSCHEM

Ab initio study of the photochemistry of aminopyrimidine

(2008) Gunther Zechmann et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Three-state conical intersections in cytosine and pyrimidinone bases

(2008) Kurt A. Kistler et al.   JOURNAL OF CHEMICAL PHYSICS

Photophysics and Deactivation Pathways of Thymine

(2008) Gunther Zechmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assigning the NH Stretches of the Guanine Tautomers Using Adiabatic Separation:  CCSD(T) Benchmark Calculations

(2008) Dana Nachtigallová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Detailed Dynamics of the Nonradiative Deactivation of Adenine: A Semiclassical Dynamics Study

(2008) Yibo Lei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Electronically Excited States of Uracil

(2008) Evgeny Epifanovsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonradiative Decay Mechanisms of the Biologically Relevant Tautomer of Guanine

(2008) Shohei Yamazaki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water

(2008) Yannick Mercier et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

A Three-State Model for the Photophysics of Guanine

(2008) Luis Serrano-Andrés et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers

(2008) Daniel Roca-Sanjuán 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

Non-standard base pairing and stacked structures in methyl xanthine clusters

(2008) Michael P. Callahan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine

(2007) Patrick M. Hare et al.   CHEMICAL PHYSICS

Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

(2007) Fabrizio Santoro et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY