Publications by Sergio Vela Llausi

Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Jacob Terence Blaskovits, Rubén Laplaza Solanas

The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are t ...

Wiley-V C H Verlag Gmbh2023

cell2mol: encoding chemistry to interpret crystallographic data

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Yuri Cho, Rubén Laplaza Solanas

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

NATURE PORTFOLIO2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Puck Elisabeth van Gerwen, Sergio Vela Llausi, Simone Gallarati, Rubén Laplaza Solanas

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

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

Learning the Exciton Properties of Azo-dyes

Anne-Clémence Corminboeuf, Alberto Fabrizio, Sergio Vela Llausi, Ksenia Briling

The ab initio determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine l ...

AMER CHEMICAL SOC2021

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

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

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain**

Anne-Clémence Corminboeuf, Alan Scheidegger, Raimon Fabregat I De Aguilar-Amat, Sergio Vela Llausi

Azobenzene and its derivatives are one of the most widespread molecular scaffolds used in a range of modern applications, as well as in fundamental research. After photoexcitation, azo-based photoswitches revert back to the most stable isomer on a timescal ...

WILEY-V C H VERLAG GMBH2021

Reversible Magnetic Transition in a Bench-Stable Radical Cation Triggered by Structural Transition in the Magnetically Silent Counteranion

Sergio Vela Llausi

Fabrication of bench-stable radical ions under ambient conditions is of utmost significance from the perspective of materials and structural (solid-state) chemistry. Two exceptionally stable benzotriazinyl radical cationic salts of 1-phenyl-3(phenylamino)- ...

2020

Structure:function relationships for thermal and light-induced spin-crossover in isomorphous molecular materials

Sergio Vela Llausi

Isomorphous [FeL2]BF4center dot solv and [FeL2]ClO4center dot solv (L = 4-{isopropylsulfanyl}-2,6-di{pyrazol-1-yl}pyridine; solv = MeNO2, MeCN, 0.67Me(2)CO or H2O) exhibit a variety of thermal spin-crossover (SCO) behaviours. This complexity exte ...

Royal Society of Chemistry2020

Assessing Cu2L2X4 dimeric moieties as ferromagnetic building blocks in double halide-bridged polymers (X = Cl-, Br- and L = benzamide). An experimental and computational study

Sergio Vela Llausi

Two isostructural double halide-bridged polymers, consisting of stacked Cu2L2X4 dimers, with L = benzamide (BA) and X = Cl- in CuClBA and X = Br- in CuBrBA, were synthesised. The experimental magnetic data of both compounds were recorded and it was found t ...

2020

Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes

Sergio Vela Llausi

Bi-stable charge-neutral iron(II) spin-crossover (SCO) complexes are a class of switchable molecular materials proposed for molecule-based switching and memory applications. In this study, we report on the SCO behavior of a series of iron(II) complexes com ...

2020

The Photoisomerization Pathway(s) of Push‐Pull Phenylazoheteroarenes

Anne-Clémence Corminboeuf, Sergio Vela Llausi

Azoheteroarenes are the most recent derivatives targeted to further improve the properties of azo‐based photoswitches. Their light‐induced mechanism for trans‐cis isomerization is assumed to be very similar to that of the parent azobenzene. As such, they i ...

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

Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound

Sergio Vela Llausi

The BDTMe molecule-based material is the first example of a thiazyl radical to exhibit metamagnetic behavior. Contrary to the common idea that metamagnetism occurs in low-dimensional systems, it is found that BDTMe magnetic topology consists of a complex 3 ...

2019

Exploring chemical space in the search for improved azoheteroarene-based photoswitches

Anne-Clémence Corminboeuf, Sergio Vela Llausi

In quest of improved photo switches, azoheteroarenes have emerged as a potential alternative to azobenzenes. However, to date the number and types of these species that have been subjected to study are insufficient to provide an in-depth understanding of t ...

ROYAL SOC CHEMISTRY2019

Deciphering crystal packing effects in the spin crossover of six [Fe-II(2-pic)(3)]Cl-2 solvatomorphs

Sergio Vela Llausi

In this work we investigate how the crystal packing affects the spin crossover (SCO) of [Fe-II(2-pic)(3)]Cl-2. Four alcohol solvatomorphs of this compound have been reported to present a transition from a singlet low spin (LS, S = 0) to a quintet high spin ...

ROYAL SOC CHEMISTRY2019

Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase

Sergio Vela Llausi

Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...

AMER CHEMICAL SOC2018