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

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

(2013) Sebastian Mai et al.   CHEMPHYSCHEM

Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct

(2013) Angelo Giussani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The solvent effect and identification of a weakly emissive state in nonradiative dynamics of guanine nucleosides and nucleotides – a combined femtosecond broadband time-resolved fluorescence and transient absorption study

(2013) Chopen Chan-Wut Cheng et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Dynamics of acetone photodissociation: a surface hopping study

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

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

Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone

(2012) Ganglong Cui et al.   CHEMICAL PHYSICS LETTERS

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

(2012) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

(2012) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

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

A theoretical study of thionine: spin–orbit coupling and intersystem crossing

(2012) Angela Rodriguez-Serrano et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Nonadiabatic decay dynamics of 9H-guanine in aqueous solution

(2012) Berit Heggen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: Experiment validates theory

(2012) B. Fu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore

(2011) Remedios González-Luque et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The decay mechanism of photoexcited guanine − A nonadiabatic dynamics study

(2011) Mario Barbatti 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

Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework

(2011) Giovanni Granucci et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Semiempirical Hamiltonian for Simulation of Azobenzene Photochemistry

(2011) Teresa Cusati et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct Observation and Quantitative Characterization of Singlet Oxygen in Aqueous Solution upon UVA Excitation of 6-Thioguanines

(2011) Yazhou Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces

(2011) Bina Fu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A quantum chemical investigation of the electronic structure of thionine

(2011) Angela Rodriguez-Serrano et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

UVA photosensitization of thiopurines and skin cancer in organ transplant recipients

(2011) Natalie R. Attard et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Mechanism of the photochemical process of singlet oxygen production by phenalenone

(2011) Mireia Segado et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Four-state conical intersections: The nonradiative deactivation funnel connected to O–O homolysis in benzene endoperoxide

(2010) Inés Corral et al.   CHEMICAL PHYSICS LETTERS

Ultrafast Decay of the Excited Singlet States of Thioxanthone by Internal Conversion and Intersystem Crossing

(2010) Gonzalo Angulo et al.   CHEMPHYSCHEM

Communications: Direct dynamics study of the O(P3)+C2H2 reaction: Contribution from spin nonconserving route

(2010) Karunamoy Rajak 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

Four Plus Four State Degeneracies in the O−O Photolysis of Aromatic Endoperoxides

(2010) Doreen Mollenhauer et al.   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

Overruling the energy gap law: fast triplet formation in 6-azauracil

(2010) Mihajlo Etinski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Singlet oxygen generation in PUVA therapy studied using electronic structure calculations

(2009) Juan José Serrano-Pérez et al.   CHEMICAL PHYSICS

Photoinduced Nonadiabatic Dynamics of 9H-Guanine

(2009) Zhenggang Lan et al.   CHEMPHYSCHEM

MOLCAS 7: The Next Generation

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

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

Photophysics of 1-Aminonaphthalene: A Theoretical and Time-Resolved Experimental Study

(2009) Raúl Montero et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics of the O + CN Reaction and N + CO Scattering on Two Coupled Surfaces†

(2009) Erik Abrahamsson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(3P2,1,0,1D2) + H2Reaction

(2009) Bin Li 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

Photoconversion of the Fluorescent Protein EosFP: A Hybrid Potential Simulation Study Reveals Intersystem Crossings

(2009) Mickaël Lelimousin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

TDDFT STUDY OF NUCLEOBASE THIOANALOGUES AND OXO-DERIVATIVES EXCITED STATES

(2009) VJERAN GOMZI   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Photophysics of phenalenone: quantum-mechanical investigation of singlet–triplet intersystem crossing

(2009) Martha C. Daza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab Initio Determination of Dark Structures in Radiationless Transitions for Aromatic Carbonyl Compounds

(2008) Wei-Hai Fang   ACCOUNTS OF CHEMICAL RESEARCH

Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI Study

(2008) Serhiy Perun et al.   CHEMPHYSCHEM

The family of furocoumarins: Looking for the best photosensitizer for phototherapy

(2008) Juan José Serrano-Pérez et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+

(2008) Rosendo Valero 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

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

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

Structural characterization of IrisFP, an optical highlighter undergoing multiple photo-induced transformations

(2008) V. Adam et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Photosensitization and phototherapy with furocoumarins: A quantum-chemical study

(2007) Juan José Serrano-Pérez et al.   CHEMICAL PHYSICS

The photophysics of 7H-adenine: A quantum chemical investigation including spin–orbit effects

(2007) Christel M. Marian et al.   CHEMICAL PHYSICS

Photodynamics of azobenzene in a hindering environment

(2007) Luigi Creatini et al.   CHEMICAL PHYSICS

Trajectory Surface Hopping Study of the O(3P) + Ethylene Reaction Dynamics†

(2007) Wenfang Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A