Benjamin André René Meyer

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Related publications (18)

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

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

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

Combining machine learning models and Sabatier's principle to predict the activity of homogeneous catalysts

Anne-Clémence Corminboeuf, Benjamin André René Meyer, Anatole von Lilienfeld, Boodsarin Sawatlon

AMER CHEMICAL SOC2019

(Un)supervised learning for the screening and classification of homogeneous catalysts

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

AMER CHEMICAL SOC2019

Learning (from/about) the ground-state electron density

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

AMER CHEMICAL SOC2019

Transferable Machine-Learning Model of the Electron Density

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

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

Anne-Clémence Corminboeuf, Benjamin André René Meyer, Anatole von Lilienfeld, Boodsarin Sawatlon

The application of modern machine learning to challenges in atomistic simulation is gaining attraction. We present new machine learning models that can predict the energy of the oxidative addition process between a transition metal complex and a substrate ...

2018

Analyzing Fluxional Molecules Using DORI

Laurent Alexis Clément Vannay, Michele Ceriotti, Benjamin André René Meyer, Riccardo Petraglia, Giuseppe Sforazzini

2018

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

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