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Geometrically Balanced Metal Detector Based on Optimized Frequencies and Spatial Phase Profile Responses to Discriminate Different Metal Rods Features

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Dipolar-stabilized first and second-order antiskyrmions in ferrimagnetic multilayers

Dirk Grundler, Ping Che

Skyrmions and antiskyrmions are topologically protected spin structures with opposite vorticities. Particularly in coexisting phases, these two types of magnetic quasi-particles may show fascinating physics and potential for spintronic devices. While skyrm ...

Nature Research2021

Defect formation and mitigation during laser powder bed fusion of copper

Carl Tore Viktor Lindström

Additive manufacturing (AM) is a group of processing technologies which has the potential to revolutionize manufacturing by allowing easy manufacturing of complex shapes and small series. One AM-method which is of high interest for processing of metals is ...

EPFL2021

Copper(ii) complexes with tridentate halogen-substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving groups and ligand flexibility on antiproliferative activities

Rosario Scopelliti

To investigate the effect of different halogen substituents and leaving groups and the flexibility of ligands on the anticancer activity of copper complexes, sixteen copper(ii) complexes with eight different tridentate Schiff-base ligands containing pyridi ...

ROYAL SOC CHEMISTRY2021

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Frédéric Célerse, Théo Pierre Jaffrelot Inizan

Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...

AMER CHEMICAL SOC2021

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

Anne-Clémence Corminboeuf, Ksenia Briling, Alberto Fabrizio

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 ...

AMER INST PHYSICS2021

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Michele Ceriotti, David Mark Wilkins, Max David Veit, Yang Yang

The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...

AMER INST PHYSICS2020

Electron Beam Induced Copper Deposition from Carboxylate Precursors and the Study of Underlying Growth Mechanisms

Luisa Berger

The fabrication of defined and high-quality metal nanostructures is an ongoing topic of research. Direct-write deposition of copper nanostructures is of great value for many fields of research and industrial applications. Focused electron beam induced depo ...

EPFL2020

Instantaneous radiation from time-varying electric and magnetic dipoles

Romain Christophe Rémy Fleury, Mohammad Sajjad Mirmoosa

Radiation from magnetic and electric dipole moments is a key subject in the theory of electrodynamics. Although people treat the problem thoroughly in the context of the frequency domain, the problem is still not well understood in the context of the time ...

2020

Multimodal Response to Copper Binding in Superoxide Dismutase Dynamics

David Lyndon Emsley

Copper/zinc superoxide dismutase (SOD) is a homodimeric metalloenzyme that has been extensively studied as a benchmark for structure-function relationships in proteins, in particular because of its implication in the familial form of the neurodegenerative ...

AMER CHEMICAL SOC2020

Activation of small molecules promoted by multimetallic complexes supported by redox active ligands

Davide Toniolo

The activation of small molecule is a topic of high current interest. A variety of homogeneous end heterogeneous catalysts have been studied to be able to promote chemical transformation of industrial relevance under mild condition and therefore decrease t ...

EPFL2020

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Copper(ii) complexes with tridentate halogen-substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving groups and ligand flexibility on antiproliferative activities

Rosario Scopelliti

ROYAL SOC CHEMISTRY2021

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Frédéric Célerse, Théo Pierre Jaffrelot Inizan

AMER CHEMICAL SOC2021

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

Anne-Clémence Corminboeuf, Ksenia Briling, Alberto Fabrizio

AMER INST PHYSICS2021

Activation of small molecules promoted by multimetallic complexes supported by redox active ligands

Davide Toniolo

EPFL2020