Publications de Gloria Capano | EPFL Graph Search

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

Ivano Tavernelli, Gloria Capano, Berend Smit, Senja Dominique Barthel, Maria Fumanal Quintana

Metal–organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability ha ...

Royal Society of Chemistry2020

Taking lanthanides out of isolation: tuning the optical properties of metal-organic frameworks

Kevin Sivula, Gloria Capano, Muhammad Aiman Bin Rahmanudin Hamdan, Nestor Guijarro Carratala, Berend Smit, Samantha Lynn Anderson, Kyriakos Stylianou, Davide Tiana, Andrzej Gladysiak, Christopher Patrick Ireland, Stavroula Kampouri, Maria Fumanal Quintana

Metal organic frameworks (MOFs) are increasingly used in applications that rely on the optical and electronic properties of these materials. These applications require a fundamental understanding on how the structure of these materials, and in particular t ...

2020

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

Ivano Tavernelli, Gloria Capano, Berend Smit, Andres Adolfo Ortega Guerrero, Maria Fumanal Quintana

2020

From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT

Gloria Capano, Berend Smit, Andres Adolfo Ortega Guerrero, Maria Fumanal Quintana

2020

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Alfredo Pasquarello, Gloria Capano, Berend Smit, Francesco Ambrosio, Kyriakos Stylianou, Stavroula Kampouri

The photo-active MIL-125 and MIL-125-NH2 metal-organic frameworks (MOFs), despite having a very similar crystalline structure, exhibit different optical behaviors. Luminescence in MIL-125 decays in about 1 ns, while for its amino counterpart, the lifetime ...

2020

Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

László Forró, Andrzej Sienkiewicz, Kevin Sivula, Gloria Capano, Fatmah Ebrahim, Nestor Guijarro Carratala, Berend Smit, Kyriakos Stylianou, Daniele Ongari, Christopher Patrick Ireland, Bardiya Valizadeh, Stavroula Kampouri, Amber Kashan Mace, Ngoc Tú Nguyên

Royal Society of Chemistry2018

Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields

Gloria Capano, Fatmah Ebrahim, Berend Smit, Kyriakos Stylianou, Andrzej Gladysiak, Arunraj Chidambaram, Bardiya Valizadeh, Ngoc Tú Nguyên

Royal Society of Chemistry2018

Vibrational coherence transfer in the ultrafast intersystem crossing of a diplatinum complex in solution

Majed Chergui, Ivano Tavernelli, Gerald Auböck, Roberto Monni, Gloria Capano

National Academy of Sciences2018

Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

Majed Chergui, Andre Al Haddad, Lars-Hendrik Mewes, Thomas Charles Henry Rossi, Gloria Capano, Jakob Grilj, Fabio Giacomo Santomauro, Dominik Kinschel, James Michael Budarz

We report on an element-selective study of the fate of charge carriers in photoexcited inorganic CsPbBr3 and CsPb(ClBr)(3) perovskite nanocrystals in toluene solutions using time-resolved X-ray absorption spectroscopy with 80 ps time resolution. Probing th ...

Amer Inst Physics2017

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

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

On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...

Royal Society of Chemistry2017

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, Marco Eli Reinhard, Mercedes Hannelore Rittmann-Frank, Thomas James Penfold, Gloria Capano

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

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