Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers

(2014) Mario Barbatti   CHEMPHYSCHEM

Spin–orbit effects in square-planar Pt(ii) complexes with bidentate and terdentate ligands: theoretical absorption/emission spectroscopy

(2014) Christophe Gourlaouen et al.   DALTON TRANSACTIONS

Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex

(2014) Leon Freitag et al.   INORGANIC CHEMISTRY

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

(2014) Sebastian Mai et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Theoretical prediction of the importance of the 3B2 state in the dynamics of sulfur dioxide

(2014) Camille Lévêque et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The dark singlet state as a doorway state in the ultrafast and efficient intersystem crossing dynamics in 2-thiothymine and 2-thiouracil

(2014) Marvin Pollum et al.   JOURNAL OF CHEMICAL PHYSICS

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

Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study

(2014) Ganglong Cui et al.   Journal of Physical Chemistry Letters

The role of πσ* states in the photochemistry of heteroaromatic biomolecules and their subunits: insights from gas-phase femtosecond spectroscopy

(2014) Gareth M. Roberts et al.   Chemical Science

Structural and spectroscopic properties of Ir(III) complexes with phenylpyridine ligands: Absorption spectra without and with spin–orbit-coupling

(2014) Houari Brahim et al.   Computational and Theoretical Chemistry

2-Thiouracil deactivation pathways and triplet states population

(2014) João Paulo Gobbo et al.   Computational and Theoretical Chemistry

Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine

(2013) Sebastian Mai et al.   CHEMPHYSCHEM

Excited state dynamics of DNA bases

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

State-specific heavy-atom effect on intersystem crossing processes in 2-thiothymine: A potential photodynamic therapy photosensitizer

(2013) Ganglong Cui et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics of Triplet-State Photochemistry of Pentanal: Mechanisms of Norrish I, Norrish II, and H Abstraction Reactions

(2013) Dorit Shemesh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-State Dynamics in Nitro-Naphthalene Derivatives: Intersystem Crossing to the Triplet Manifold in Hundreds of Femtoseconds

(2013) R. Aaron Vogt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast Relaxation Dynamics of Uracil Probed via Strong Field Dissociative Ionization

(2013) Spiridoula Matsika et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Influence of Push–Pull States on the Ultrafast Intersystem Crossing in Nitroaromatics

(2013) Rafael López-Arteaga et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence

(2013) Qi Ou et al.   Journal of Physical Chemistry C

Monitoring Nonadiabatic Dynamics of the RNA Base Uracil by UV Pump–IR Probe Spectroscopy

(2013) Benjamin P. Fingerhut et al.   Journal of Physical Chemistry Letters

DNA photoreacts by nucleobase ring cleavage to form labile isocyanates

(2013) Laura Buschhaus et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the photochemical generation of triplet acetophenone

(2013) Miquel Huix-Rotllant et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of acetone photodissociation: a surface hopping study

(2013) Lucilla Favero et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction

(2013) María E. Corrales et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine

(2013) Lara Martínez-Fernández et al.   Chemical Science

An ab initio mechanism for efficient population of triplet states in cytotoxic sulfur substituted DNA bases: the case of 6-thioguanine

(2012) Lara Martínez-Fernández et al.   CHEMICAL COMMUNICATIONS

Ultrafast formation of the benzoic acid triplet upon ultraviolet photolysis and its sequential photodissociation in solution

(2012) Chunfan Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast Dynamics of the Excited States of 1-(p-Nitrophenyl)-2-(hydroxymethyl)pyrrolidine

(2012) Rajib Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin–Orbit Treatment of UV–vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl–Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis

(2012) Radka Heydová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

(2012) Martin Richter et al.   Journal of Physical Chemistry Letters

Elucidating the Early Steps in Photoinitiated Radical Polymerization via Femtosecond Pump–Probe Experiments and DFT Calculations

(2012) Thomas J. A. Wolf et al.   MACROMOLECULES

Dyson norms in XUV and strong-field ionization of polyatomics: Cytosine and uracil

(2012) Michael Spanner et al.   PHYSICAL REVIEW A

Neutral-Ionic State Correlations in Strong-Field Molecular Ionization

(2012) Marija Kotur et al.   PHYSICAL REVIEW LETTERS

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

(2011) Ivano Tavernelli et al.   CHEMICAL PHYSICS

Photophysics of isomerizable Re(I) complexes: A theoretical analysis

(2011) Megumi Kayanuma et al.   COORDINATION CHEMISTRY REVIEWS

Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields

(2011) Philipp Marquetand et al.   FARADAY DISCUSSIONS

Following Ultrafast Radiationless Relaxation Dynamics With Strong Field Dissociative Ionization: A Comparison Between Adenine, Uracil, and Cytosine

(2011) M. Kotur et al.   IEEE JOURNAL OF SELECTED TOPICS IN QUANTUM ELECTRONICS

Time-dependent approaches for the calculation of intersystem crossing rates

(2011) Mihajlo Etinski et al.   JOURNAL OF CHEMICAL PHYSICS

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Role of Upper Triplet States on the Photophysics of Nitrated Polyaromatic Compounds: S1Lifetimes of Singly Nitrated Pyrenes

(2011) Eddy F. Plaza-Medina 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

Mixed Quantum-Classical Dynamics in the Adiabatic Representation To Simulate Molecules Driven by Strong Laser Pulses

(2011) Juan José Bajo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-State Dynamics in 6-Thioguanosine from the Femtosecond to Microsecond Time Scale

(2011) Christian Reichardt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The role of Duschinsky rotation in intersystem crossing: A case study of uracil

(2011) Mihajlo Etinski   JOURNAL OF THE SERBIAN CHEMICAL SOCIETY

Ultrafast spin crossover in 4-thiothymidine in an ionic liquid

(2010) Christian Reichardt et al.   CHEMICAL COMMUNICATIONS

Inside Cover: A Time-Dependent Picture of the Ultrafast Deactivation of keto-Cytosine Including Three-State Conical Intersections (ChemPhysChem 17/2010)

(2010) Jesús González-Vázquez et al.   CHEMPHYSCHEM

Imaging the radical channel in acetaldehyde photodissociation: Competing mechanisms at energies close to the triplet exit barrier

(2010) G. A. Amaral et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet−Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces

(2010) Remedios González-Luque et al.   Journal of Chemical Theory and Computation

DNA/RNA: Building Blocks of Life Under UV Irradiation

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

Nonradiative Decay Mechanisms in DNA Model Systems

(2010) Bern Kohler   Journal of Physical Chemistry Letters

Room-Temperature Phosphorescence of the DNA Monomer Analogue 4-Thiothymidine in Aqueous Solutions after UVA Excitation

(2010) Christian Reichardt et al.   Journal of Physical Chemistry Letters

Competing ultrafast intersystem crossing and internal conversion in the “channel 3” region of benzene

(2010) R. S. Minns 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

On the origin of ultrafast nonradiative transitions in nitro-polycyclic aromatic hydrocarbons: Excited-state dynamics in 1-nitronaphthalene

(2009) Christian Reichardt et al.   JOURNAL OF CHEMICAL PHYSICS

Relaxation in the Triplet Manifold of 1-Nitronaphthalene Observed by Transient Absorption Spectroscopy

(2009) Jimena S. Zugazagoitia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-State Dynamics of Nitrated Push−Pull Molecules: The Importance of the Relative Energy of the Singlet and Triplet Manifolds

(2009) Elisa Collado-Fregoso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Picosecond Transient Infrared Study of the Ultrafast Deactivation Processes of Electronically Excited B-DNA and Z-DNA Forms of [poly(dG-dC)]2

(2008) Gerard W. Doorley 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

Ultrafast dynamics of the S1 excited state of benzene

(2008) D.S.N. Parker et al.   CHEMICAL PHYSICS LETTERS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Environmental Photochemistry of Nitro-PAHs: Direct Observation of Ultrafast Intersystem Crossing in 1-Nitropyrene

(2008) Carlos E. Crespo-Hernández et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-State Dynamics of Nitroperylene in Solution:  Solvent and Excitation Wavelength Dependence

(2008) Omar F. Mohammed et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast Intersystem Crossing in 1-Nitronaphthalene. An Experimental and Computational Study

(2008) Jimena S. Zugazagoitia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Electronically Excited States of Uracil

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

Photoinduced bond cleavage in CH3ReO3: excited state dynamics

(2008) Paulo Jorge Costa et al.   NEW JOURNAL OF CHEMISTRY

Elucidating ultrafast nonradiative decay of photoexcited uracil in aqueous solution by ab initio molecular dynamics

(2007) Harald Nieber et al.   CHEMICAL PHYSICS