Gloria Capano

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Related publications (17)

Investigations of the non-adiabatic photophysics of Cu(I)-phenanthroline complexes

Gloria Capano

Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...

EPFL2016

A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes

Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

The excited state properties of transition metal complexes have become a central focus of research owing to a wide range of possible applications that seek to exploit their luminescence properties. Herein, we use density functional theory (DFT), time-depen ...

2015

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

The advent of x-ray free electron lasers is providing new opportunities for probing the ultrafast excited state dynamics using structurally sensitive techniques. Herein we use excited state wavepacket dynamics of a prototypical Cu(I)-phenanthroline complex ...

IOP Publishing2015

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

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

The ultrafast nonadiabatic dynamics of a prototypical Cu(I)phenanthroline complex, Cu(dmp)(2) (dmp = 2,9-dimethyl-1,10-phenanthroline), initiated after photoexcitation into the optically bright metal-to-ligand charge-transfer (MLCT) state (S-3) is inv ...

2014

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

Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

We present a model Hamiltonian to study the nonadiabatic dynamics of photoexcited Cu(dmp)(2), (dmp = 2,9-dimethyl-1,10-phenanthroline). The relevant normal modes, identified by the magnitude of the first order coupling constants, correspond closely to ...

2014

The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)(3)](2+)

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano, Marco Eli Reinhard, Mercedes Hannelore Rittmann-Frank

We present a theoretical analysis for the K- and L-2/3-edge static and picosecond X-ray absorption spectra of Fe(bpy)(3). Simulations of the pre-edge region at the Fe K-edge using time-dependent density functional theory demonstrate the importance of ...

Elsevier2013

Solvent Induced Luminescence Quenching: Static and Time-Resolved X-Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano, Marco Eli Reinhard, Frederico Alves Lima, Mercedes Hannelore Rittmann-Frank, Jochen Rittmann, Olivier Christian Bräm

We present a static and picosecond X-ray absorption study at the Cu K-edge of bis(2,9-dimethyl-1,10-phenanthroline)copper(I) (Cu(dmp)(2); dmp = 2,9-dimethyl-1,10-phenanthroline) dissolved in acetonitrile and dichloromethane. The steady-state photolumi ...

Amer Chemical Soc2013

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The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)(3)](2+)

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano, Marco Eli Reinhard, Mercedes Hannelore Rittmann-Frank

Elsevier2013

Solvent Induced Luminescence Quenching: Static and Time-Resolved X-Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

Amer Chemical Soc2013