Anne-Clémence Corminboeuf

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Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

The use of methane as one of the cleanest energy sources has attracted significant public awareness, and methane production processes with less environmental impact than fracking are receiving considerable attention. Catalytic hydrocracking of plastic mate ...

The mechanism of aggregation-induced emission, which overcomes the common aggregation-caused quenching problem in organic optoelectronics, is revealed by monitoring the real time structural evolution and dynamics of electronic excited state with frequency ...

Detailed knowledge of hydrocarbon radical thermochemistry is critical for understanding diverse chemical phenomena, ranging from combustion processes to organic reaction mechanisms. Unfortunately, experimental thermochemical data for many radical species t ...

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

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 ...

Molecular uranium nitride complexes were prepared to relate their small molecule reactivity to the nature of the U & xe001;N & xe001;U bonding imposed by the supporting ligand. The U4+-U4+ nitride complexes, [NBu4][{(((BuO)-Bu-t)(3)SiO)(3)U}(2)(mu-N)], [NB ...

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory. Related to the lack of derivative discontinuity in ...

In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy pro ...

Polymers containing ester bonds are ubiquitous. Often, these materials are mechanically challenged, which impacts their stability and degradation. While the accelerative effect of force on the degradation of polyester polymers is well recognized, little is ...

While frequently employed as an experimental technique, the mechanistic picture surrounding the gas-phase dissociation of peptides carrying multiple positive charges during electron capture and electron transfer dissociation tandem mass spectrometry remain ...

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced elect ...

In this account, we discuss the common molecular features and the related chemistry concepts across several different areas of organic electronics, including molecular semiconductors and single-molecule junctions. Despite seemingly diverse charge transport ...

The on-top pair density is a local quantum-chemical property that reflects the probability of two electrons of any spin to occupy the same position in space. Being the simplest quantity related to the two-particle density matrix, the on-top pair density is ...

The Laboratory for Computational Molecular Design at ISIC devises original and accurate methodologies to establish, in silico, key structure property relationships of large chemical systems with particular emphasis on those associated with pi-conjugated fr ...

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

H-aggregates featuring tight π-stacks of the conjugated heterocyclic cores represent ideal morphologies for 1D organic semiconductors. Such nanofibrils have larger electronic couplings between the adjacent cores compared to the herringbone crystal or amorp ...

Anne-Clémence Corminboeuf

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Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

System-Dependent Density Based Dispersion Correction

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Catalytic hydrocracking of synthetic polymers into grid-compatible gas streams

Direct Observation of Aggregation-Induced Emission Mechanism

Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme

Impact of quantum-chemical metrics on the machine learning prediction of electron density

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

Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Mechanical Acceleration of Ester Bond Hydrolysis in Polymers

On the Viability of Heterolytic Peptide N-Calpha Bond Cleavage in Electron Capture and Transfer Dissociation Mass Spectrometry

How do electron localization functions describe p-electron delocalization?

Conceptual Framework of Organic Electronics

Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation

Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Charge Transport in Organic Nanofibrils: Lessons from Modelling