Publication

SUPERFLIP– a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions

Publications associées (32)

Murunskite - a new class of functional material

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Controlling the crystal structure of succinic acid via microfluidic spray-drying

Aysu Ceren Okur, Esther Amstad

Many properties of materials, including their dissolution kinetics, hardness, and optical appearance, depend on their structure. Unfortunately, it is often difficult to control the structure of low molecular weight organic compounds that have a high propen ...

ROYAL SOC CHEMISTRY2023

In Situ and Time-Resolved Transmission Electron Microscopy of Nanoscale Processes

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Observing the fast dynamics of nanoscale systems is crucial in order to understand and ultimately control their behavior. Characterizing these dynamic processes requires techniques with atomic spatial resolution and a temporal resolution that matches the t ...

EPFL2023

Chemical Shift-Dependent Interaction Maps in Molecular Solids

Manuel Cordova, David Lyndon Emsley

Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

AMER CHEMICAL SOC2023

Atomic-level structure determination of amorphous molecular solids by NMR

Manuel Cordova, Arthur César Pinon, David Lyndon Emsley, Pinelopi Moutzouri

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Nature Portfolio2023

Impact of Annealing on ZrO2 Nanotubes for Photocatalytic Application

Sami Rtimi

This work aims to study the structural, optical, and photocatalytic properties of ZrO2 nanotubes (NTs) that have been synthesized using the electrochemical anodization method. The structural and morphological characteristics of unannealed and annealed (400 ...

MDPI2023

Spin wave spectra of single crystal CoPS3

Henrik Moodysson Rønnow, Mechthild Enderle, Luc Testa, Ursula Bengaard Hansen

The spin waves in single crystals of the layered van der Waals antiferromagnet CoPS3 have been measured using inelastic neutron scattering. The data show four distinct spin wave branches with large (>14 meV) energy gaps at the Brillouin zone center indicat ...

2023

Effect of Mo addition on the mechanical and tribological properties of magnetron sputtered TiN films

Sami Rtimi

Ternary-based titanium nitride (TiN) thin films have drawn attention toward rational applications due to their wear resistance, high hardness, and corrosion resistance. The influence of Mo content on the structural, tribo-logical, and mechanical properties ...

ELSEVIER SCIENCE SA2023

Many-body screening effects in liquid water

Alfredo Pasquarello, Igor Reshetnyak, Arnaud Guillaume Lorin

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

Nature Portfolio2023

Selectively permeable microcapsules

Chuen-Ru Li

Microcapsules are appealing containers for delivering active ingredients, such as drugs and cosmetics, or conducting chemical and biological reactions on a small scale. To control the timing and location of release of these encapsulants, the shells of micr ...

EPFL2023

Spin dynamics, loop formation and cooperative reversal in artificial quasicrystals with tailored exchange coupling

Dirk Grundler, Vinayak Shantaram Bhat, Sho Watanabe

Aperiodicity and un-conventional rotational symmetries allow quasicrystalline structures to exhibit unusual physical and functional properties. In magnetism, artificial ferromagnetic quasicrystals exhibited knee anomalies suggesting reprogrammable magnetic ...

2023