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Anne-Clémence Corminboeuf

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Related publications (201)

Probing Substrate Scope with Molecular Volcanoes

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon

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 ...

AMER CHEMICAL SOC2020

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

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

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 ...

2020

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

Mohammad Khaja Nazeeruddin, Anne-Clémence Corminboeuf, Kyung Taek Cho, Marius Franckevicius, Sanghyun Paek, Cristina Roldán Carmona, Nikita Drigo, Kun-Han Lin, Pascal Alexander Schouwink, Hiroyuki Kanda, Hobeom Kim

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 ...

2020

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

Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer

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 ...

AMER INST PHYSICS2020

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

Anne-Clémence Corminboeuf, Alberto Fabrizio, David Daniel Girardier, Ksenia Briling

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 ...

AMER INST PHYSICS2020

Data Mining the C-C Cross-Coupling Genome

Anne-Clémence Corminboeuf, Matthew Wodrich, Alberto Fabrizio, Benjamin André René Meyer, Boodsarin Sawatlon

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 ...

Wiley-VCH Verlag2019

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

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

Anne-Clémence Corminboeuf, Weicong Huang, Hongguang Liu

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 ...

Royal Society of Chemistry2019

Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Anne-Clémence Corminboeuf, Alberto Fabrizio, Daniele Passerone

Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic hydrocarbons (PAHs, or namely nanographenes), necessitating a rational and atomical ...

AMER CHEMICAL SOC2019

Electron density learning of non-covalent systems

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, Andrea Grisafi, Benjamin André René Meyer

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

2019

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

Rosario Scopelliti, Marinella Mazzanti, Anne-Clémence Corminboeuf, Ivica Zivkovic, Alberto Fabrizio, Luciano Barluzzi

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 ...

2019

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

Anne-Clémence Corminboeuf, Ganna Gryn'ova

Highly conductive single-molecule junctions typically involve pi-conjugated molecular bridges, whose frontier molecular orbital energy levels can be fine-tuned to best match the Fermi level of the leads. Fully saturated wires, e.g., alkanes, are typically ...

AMER CHEMICAL SOC2019

Quantum Chemistry Meets Machine Learning

Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat

In this account, we demonstrate how statistical learning approaches can be leveraged across a range of different quantum chemical areas to transform the scaling, nature, and complexity of the problems that we are tackling. Selected examples illustrate the ...

SWISS CHEMICAL SOC2019

Insights into Reaction Intermediates to Predict Synthetic Pathways for Shape-Controlled Metal Nanocrystals

Anne-Clémence Corminboeuf, Raffaella Buonsanti, Anna Loiudice, Valeria Mantella, Pranit Srinivas Iyengar, Michal Stanislaw Strach, James Richard Pankhurst, Shubhajit Das

Understanding nucleation phenomena is crucial across all branches of physical and natural sciences. Colloidal nanocrystals are among the most versatile and tunable synthetic nanomaterials. While huge steps have been made in their synthetic development, syn ...

2019

Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

Mohammad Khaja Nazeeruddin, Anne-Clémence Corminboeuf, Antonio Prlj, Nikita Drigo, Kun-Han Lin

Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluorescence (TADF), which we examine by temperature-dependent time-resolved ele ...

AMER CHEMICAL SOC2019

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

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Berend Smit, Senja Dominique Barthel, Amber Kashan Mace, Benjamin André René Meyer

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 ...

2019

Conceptual Framework of Organic Electronics

Anne-Clémence Corminboeuf, Ganna Gryn'ova

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 ...

2019

i-PI 2.0: A universal force engine for advanced molecular simulations

Anne-Clémence Corminboeuf, Riccardo Petraglia, Sébastien Pierre Bienvenue, Michele Ceriotti, Bingqing Cheng, David Mark Wilkins, Przemyslaw Juda, Benjamin Aaron Helfrecht, Venkat Kapil, Mariana Rossi Carvalho, Robert Horst Meissner, Alice Cuzzocrea, Gareth Aneurin Tribello, Wei Fang

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Charting a course for chemistry

Hua Zhang, Anne-Clémence Corminboeuf, Peng Chen, Ang Li

2019

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

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon

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 ...

AMER CHEMICAL SOC2019

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