Publications by Maria Fumanal Quintana

Donor-Acceptor-Donor "Hot Exciton" Triads for High Reverse Intersystem Crossing in OLEDs

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Maria Fumanal Quintana, Yanan Zhu

Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high reversed intersystem crossing (hRISC) between a high-lying triplet (T-n, n >= 2) and a radiative singlet (S-m). In recent ...

WILEY-V C H VERLAG GMBH2022

Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Jacob Terence Blaskovits, Maria Fumanal Quintana, Yuri Cho

Singlet fission (SF) is a promising multiexciton-generating process. Its demanding energy splitting criterion - that the S-1 energy must be at least twice that of T-1 - has limited the range of materials capable of SF. We propose heteroatom oxidation as a ...

Royal Society of Chemistry2022

Optimizing the Thermodynamics and Kinetics of the Triplet-Pair Dissociation in Donor–Acceptor Copolymers for Intramolecular Singlet Fission

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF) materials, in particular, have attracted growing interest as they can be easily imp ...

2022

Enhanced Visible-Light-Driven Hydrogen Production through MOF/MOF Heterojunctions

Fatmah Ebrahim, Berend Smit, Kyriakos Stylianou, Christopher Patrick Ireland, Stavroula Kampouri, Pascal Alexander Schouwink, Maria Fumanal Quintana

A strategy for enhancing the photocatalytic performance of MOF- based systems (MOF: metal-organic framework) is developed through the construction of MOF/MOF heterojunctions. The combination of MIL-167 with MIL-125-NH2 leads to the formation of MIL-167/MIL ...

2021

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers

Anne-Clémence Corminboeuf, Raimon Fabregat I De Aguilar-Amat, Maria Fumanal Quintana

Intramolecular singlet fission (iSF) has shown Or potential to improve the power conversion efficiency in photo-voltaic devices by promoting the splitting of a photon-absorbing singlet exciton into two triplet excitons within a single molecule. Among diffe ...

AMER CHEMICAL SOC2021

Pushing the Limits of the Donor-Acceptor Copolymer Strategy for Intramolecular Singlet Fission

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Donor-acceptor (D-A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems for iSF, with very little knowledge about how to engineer them for this purpose. ...

AMER CHEMICAL SOC2021

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

Ivano Tavernelli, Berend Smit, Kevin Maik Jablonka, Maria Fumanal Quintana

Metal‐organic frameworks (MOFs) are highly versatile materials owing to their vast structural and chemical tunability. These hybrid inorganic–organic crystalline materials offer an ideal platform to incorporate light‐harvesting and catalytic centers and th ...

2020

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

Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state

Sergio Vela Llausi, Maria Fumanal Quintana

The thermal spin crossover (SCO) phenomenon refers to an entropy-driven spin transition in some materials based on d(6)-d(9) transition metal complexes. While its molecular origin is well known, intricate SCO behaviours are increasingly common, in which th ...

ROYAL SOC CHEMISTRY2020

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

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Ivano Tavernelli, Anne-Clémence Corminboeuf, Berend Smit, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

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

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Jacob Terence Blaskovits, Maria Fumanal Quintana

Singlet fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process; however, its dependence on crystal packing makes molecular design diffi ...

AMER CHEMICAL SOC2020

Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Donor-acceptor (D-A) extended copolymers have shown great potential to be exploited for intramolecular singlet fission (iSF) because of their modular tunability and intrinsic ability to incorporate low-lying charge-transfer (CT) and a triplet-pair (1TT) st ...

2020