Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene

Insights into the Complex Photophysics and Photochemistry of the Simplest Nitroaromatic Compound: A CASPT2//CASSCF Study on Nitrobenzene

(2017) Angelo Giussani et al.   Journal of Chemical Theory and Computation

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

(2016) Basile F. E. Curchod et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

(2016) Felix Plasser et al.   Journal of Chemical Theory and Computation

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

(2016) Stefanie A. Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A general method to describe intersystem crossing dynamics in trajectory surface hopping

(2015) Sebastian Mai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

(2015) F. Franco de Carvalho et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

(2014) Ganglong Cui et al.   JOURNAL OF CHEMICAL PHYSICS

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Toward the Understanding of the Photophysics and Photochemistry of 1-Nitronaphthalene under Solar Radiation: The First Theoretical Evidence of a Photodegradation Intramolecular Rearrangement Mechanism Involving the Triplet States

(2014) Angelo Giussani   Journal of Chemical Theory and Computation

On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory

(2014) Jan-M. Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2014) Martin Richter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Sebastian Mai et al.   CHEMPHYSCHEM

Conformational Control in the Population of the Triplet State and Photoreactivity of Nitronaphthalene Derivatives

(2013) R. A. Vogt 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

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

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

UVA Photoirradiation of Nitro-Polycyclic Aromatic Hydrocarbons—Induction of Reactive Oxygen Species and Formation of Lipid Peroxides †

(2013) Qingsu Xia et al.   International Journal of Environmental Research and Public Health

Theoretical study of the absorption and nonradiative deactivation of 1-nitronaphthalene in the low-lying singlet and triplet excited states including methanol and ethanol solvent effects

(2012) Yoelvis Orozco-Gonzalez et al.   JOURNAL OF CHEMICAL PHYSICS

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

(2012) Giovanni Granucci 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

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

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

Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width

(2012) Bradley F. Habenicht et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kasha or state selective behavior in the photochemistry of ortho-nitrobenzaldehyde?

(2012) T. Schmierer et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

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

Origin of Ultrafast Excited State Dynamics of 1-Nitropyrene

(2011) Sushant Murudkar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Femtosecond Excited-State Dynamics of 4-Nitrophenyl Pyrrolidinemethanol: Evidence of Twisted Intramolecular Charge Transfer and Intersystem Crossing Involving the Nitro Group

(2011) Shahnawaz Rafiq et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic dynamics with trajectory surface hopping method

(2011) Mario Barbatti   Wiley Interdisciplinary Reviews-Computational Molecular Science

Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations

(2010) Lipeng Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Fluorescence and solvent-dependent phosphorescence studies of o-nitrobenzaldehyde: A combined experimental and theoretical investigation

(2010) Shibo Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) R. S. Minns et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted

(2009) Felix Plasser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Excited state processes of nitrobenzaldehydes probed by ultrafast fluorescence and absorption spectroscopy

(2008) B. Heinz et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

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

The ketene intermediate in the photochemistry of ortho-nitrobenzaldehyde

(2008) S. Laimgruber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS