Anne-Clémence Corminboeuf

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The efficiency of the simplest isomeric search procedure consisting in random generation of sets of atomic coordinates followed by density functional theory geometry optimization is tested on the silicon cluster series (Si-5-10,Si-15,Si-20). Criteria such ...

The efficiency of charge carrier mobility in organic semiconductors is heavily dependent upon the long-range organization (i.e., morphology) and the local relative arrangement of the transporting molecules. Here, we exploit London dispersion forces as a de ...

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their solid-state and electronic properties are still chall ...

Despite organic/inorganic lead halide perovskite solar cells becoming one of the most promising next-generation photovoltaic materials, instability under heat and light soaking remains unsolved. In this work, a highly hydrophobic cation, perfluorobenzylamm ...

Four spirobisacridine (SBA) hole-transporting materials were synthesized and employed in perovskite solar cells (PSCs). The molecules bear electronically inert alkyl chains of different length and bulkiness, attached to in-plane N atoms of nearly orthogona ...

The oxygen evolution reaction (OER) is a key process that enables the storage of renewable energies in the form of chemical fuels. Here, we describe a catalyst that exhibits turnover frequencies higher than state-of-the-art catalysts that operate in alkali ...

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

The fluorescence properties of the BODIPY dye and its two meso-substituted derivatives, tert-butyl- and phenyl-BODIPY, are rationalized. The non emissive behavior of the latter two are attributed to the energetically accessible low-lying conical intersecti ...

Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...

Charge reorganization energies (k) of inter-ring carbon-carbon (IRCC) bond connected conjugated polycyclics are shown to exhibit an electric-field-driven anisotropic character. An external electric field parallel to the IRCC linker(s) reduces k while the f ...

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 ...

Molecular volcano plots, a tool generally used to identify ideal catalysts for a given chemical transformation, are employed in an alternative fashion to examine the substrate scope by revealing the range of substrates that can be accommodated by a single ...

Organic electronic materials remarkably illustrate the importance of the "weak" dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work introduces a fast atom-pairwise dispersion correction, dDMC tha ...

We present a fragment-based decomposition analysis tool (FB-REDA) for the reorganisation energy (lambda). This tool delivers insights on how to rationally design low-lambda organic semiconductors. The contribution of the fragment vibrational modes to the r ...

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...

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 ...

Bifunctional hydrogen-bond donors/amines are commonly encountered organocatalysts in asymmetric synthesis. Existing computational tools do not take full advantage of their modularity to suggest tailored designs because they generally rely on evaluating the ...

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

The non-covalent interactions of neutral π-conjugated cores, pertinent to organic semiconductor materials, are intimately related to their charge transport properties and involve a subtle interplay of dispersion, Pauli repulsion and electrostatic contribut ...

The description of ground state charge-transfer complexes is highly challenging. Illustrative examples include large overestimations of charge-transfer by local and semi-local density functional approximations as well as inaccurate binding energies. It is ...

Anne-Clémence Corminboeuf

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Efficiency of random search procedures along the silicon cluster series Sin (n=5-10, 15 and 20)

Exploiting Dispersion-driven Aggregators as a Route to New One-dimensional Organic Nanowires

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers

Doped but Stable: Spirobisacridine Hole Transporting Materials for Hysteresis-Free and Stable Perovskite Solar Cells

An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Fluorescence Quenching in BODIPY Dyes: the Role of Intramolecular Interactions and Charge Transfer

Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes

The influence of external electric fields on charge reorganization energy in organic semiconductors

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

Probing Substrate Scope with Molecular Volcanoes

A fast charge-dependent atom-pairwise dispersion correction for DFTB3

FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors

Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

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

Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Implications of Charge Penetration for the Heteroatom-Containing Organic Semiconductors

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?