Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)]n+: Nonadiabatic Quantum Dynamics

(2017) Maria Fumanal et al.   Journal of Chemical Theory and Computation

The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules

(2016) Jamie Gibson et al.   CHEMPHYSCHEM

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

Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin–Vibronic Quantum Dynamics

(2016) Yu Harabuchi et al.   Journal of Chemical Theory and Computation

High-Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics

(2016) Mátyás Pápai et al.   Journal of Physical Chemistry Letters

Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(i) complex

(2016) Likai Du et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

(2015) Ivano Tavernelli   ACCOUNTS OF CHEMICAL RESEARCH

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

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

Theoretical Rationalization of the Emission Properties of Prototypical Cu(I)–Phenanthroline Complexes

(2015) G. Capano et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

(2015) G Capano et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

The substituent effect on the MLCT excited state dynamics of Cu(i) complexes studied by femtosecond time-resolved absorption and observation of coherent nuclear wavepacket motion

(2015) Linqiang Hua et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

(2014) Gloria Capano et al.   CHIMIA

Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation

(2014) Felipe 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

A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)–Phenanthroline

(2014) G. Capano et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

Substituent effect on the photoinduced structural change of Cu(i) complexes observed by femtosecond emission spectroscopy

(2013) Munetaka Iwamura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

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

Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the “channel 3” region of benzene

(2012) T. J. Penfold et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Coherent Nuclear Dynamics in Ultrafast Photoinduced Structural Change of Bis(diimine)copper(I) Complex

(2011) Munetaka Iwamura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+in Aqueous Solution

(2010) Marc-Etienne Moret et al.   CHEMISTRY-A EUROPEAN JOURNAL

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry

(2008) Benjamin Lasorne et al.   JOURNAL OF CHEMICAL PHYSICS