Publications by Jacob Terence Blaskovits

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Shubhajit Das, Rubén Laplaza Solanas

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

Amer Chemical Soc2024

Inverse Design of Singlet-Fission Materials with Uncertainty-Controlled Genetic Optimization

Jacob Terence Blaskovits, Rubén Laplaza Solanas

Singlet fission has shown potential for boosting the efficiency of solar cells, but the scarcity of suitable molecular materials hinders its implementation. We introduce an uncertainty-controlled genetic algorithm (ucGA) based on ensemble machine learning ...

Wiley2024

Singlet-Triplet Inversions in Through-Bond Charge-Transfer States

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the lowest excited singlet state is lower in energy than the lowest triplet are highly promising for a number of organic materials applications as efficiency limitations stemming from spin statistics are overcome. All molecules known to pos ...

2024

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

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Data-driven design of organic electronic materials

Jacob Terence Blaskovits

Singlet fission (SF) is a multiexciton-generating process whereby an excited state singlet (S1) is converted into two lower-energy triplets (T1). The inclusion of a SF-capable material into a photovoltaic device offers the potential for the absorption of p ...

EPFL2023

Symmetry-Induced Singlet-Triplet Inversions in Non-Alternant Hydrocarbons

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules with inversion of the singlet and triplet excited-state energies are highly promising for the development of organic light-emitting diodes (OLEDs). To date, azaphenalenes are the only class of molecules where these inversions have been identified ...

Wiley-VCH Verlag GmbH2023

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Shubhajit Das, Rubén Laplaza Solanas

The immobilization of molecular catalysts imposes spatial constraints on their active site. We reveal that in bifunctional catalysis such constraints can also be utilized as an appealing handle to boost intrinsic activity through judicious control of the a ...

Wiley-VCH Verlag GmbH2022

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Anne-Clémence Corminboeuf, Kun-Han Lin, Iwona Swiderska, Hélène Wu, Raimon Fabregat I De Aguilar-Amat, Jacob Terence Blaskovits

The reorganization energy (lambda), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how lambda is influenced by con ...

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

Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study

Andrzej Sienkiewicz, Kay Severin, Rosario Scopelliti, Anne-Clémence Corminboeuf, Farzaneh Fadaei Tirani, Jacob Terence Blaskovits, Zhaowen Dong

Mesoionic imidazolylidenes are recognized as excellent electron-donating ligands in organometallic and main group chemistry. However, these carbene ligands typically show poor π-accepting properties. We have performed a computational analysis of 71 mesoion ...

2021

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