Anne-Clémence Corminboeuf

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The speed and precision of machine-learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of thousan ...

A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides ...

Hydrogen peroxide generation at a liquid|liquid interface occurs with a yield of 20 % with respect to the concentration of reducing agent (decamethylferrocene). The liquid|liquid interface supplies electrons from the reducing agent and protons from the aqu ...

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 ...

Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...

Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this success, we int ...

Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...

The computational analysis of isomer- and conformer- dependent photochemistry of 1- and 2-naphthols and their microsolvated water clusters is motivated by their very different excited state reactivity. We present evidence that 1- and 2-naphthol follow dist ...

Bayesian optimization (BO) is an efficient method for solving complex optimization problems, including those in chemical research, where it is gaining significant popularity. Although effective in guiding experimental design, BO does not account for experi ...

Single metal ion-phospholipid complexes are observed in biphasic electrospray ionization mass spectrometry (BESI-MS) using a dual-channel microsprayer. Such a microsprayer makes it possible to put into contact two immiscible liquids within the Taylor cone. ...

The diprotonated form of a fluorinated free base porphyrin, namely 5-(p-aminophenyl)-10,15,20-tris(pentafluorophenyl)porphyrin (H(2)FAP), can catalyze the reduction of oxygen by a weak electron donor, namely ferrocene (Fc). At a water/1,2-dichloroethane in ...

A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in asymmetric synthesis, truly general catalysts are difficult or expensive to discover via traditio ...

Rh-III-catalyzed directed C-H functionalizations of arylhydroxamates have become a valuable synthetic tool. To date, the regioselectivity of the insertion of the unsaturated acceptor into the common cyclometalated intermediate was dependent solely on intri ...

Reported experimental trends in charge carrier tuning in single molecule junctions of oligothiophene-based wires are rationalized by means of frontier molecular orbital theory. The length and substituent effects on the frontier orbitals energy levels’ are ...

Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically struggle with both the size of the system and the potential complexity of the r ...

The stepwise catalytic reduction of carbon dioxide (CO2) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to ...

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

Experimental studies and density functional theory (DFT) computations suggest that oxygen and proton reduction by decamethylferrocene (DMFc) in 1,2-dichloroethane involves protonated DMFc, DMFcH+, as an active intermediate species, producing hydrogen perox ...

Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...

We develop a simple methodology for the computation of symmetry-adapted perturbation theory (SAPT) interaction energy contributions for intramolecular noncovalent interactions. In this approach, the local occupied orbitals of the total Hartree-Fock (HF) wa ...

Anne-Clémence Corminboeuf

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Data Mining the C-C Cross-Coupling Genome

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

H2O2 generation by decamethylferrocene at a liquid | liquid interface

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

A Caveat on SCC-DFTB and Non-covalent Interactions Involving Sulfur Atoms

3DReact: Geometric Deep Learning for Chemical Reactions

The fundamental relation between electrohelicity and molecular optical activity

Photochemistry of 1- and 2-Naphthols and their Water Clusters: The Role of 1ππ*(La) Mediated Hydrogen Transfer to Carbon Atoms

Cost-informed Bayesian reaction optimization †

Formation and study of single metal ion–phospholipid complexes in biphasic electrospray ionization mass spectrometry

Oxygen reduction catalyzed by a fluorinated tetraphenylporphyrin free base at liquid/liquid interfaces

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands

Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires

Capturing Dichotomic Solvent Behavior in Solute−Solvent Reactions with Neural Network Potentials

Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Oxygen and proton reduction by decamethylferrocene in non-aqueous acidic media

Found in translation: Quantum chemical tools for grasping non-covalent interactions

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding