Publications related to Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination

Related publications (40)

In-situ neutron diffraction revealing microstructure changes during laser powder bed fusion and in-situ laser heat treatments of 316L and 316L-Al1

Roland Logé, Claire Navarre, Shieren Sumarli

The versatility and flexibility in laser-based layer-wise additive manufacturing processes allow for the fabrication of metallic parts with tailorable mechanical properties. Interest in microstructure control during the process has led to varying applicati ...

2025

Multi-scale and multi-energy non-destructive X-ray analysis of the European Retrievable Carrier (EURECA)

Grégoire Gabriel Germain Bourban, Volker Gass, Tobias Bandi

The reduction in costs for space travel and scientific experiments in microgravity raises the question of equipment reusability. This goal can only be achieved if the space travel associated system degradations are fully understood. Non-destructive analysi ...

2025

Non-linear enhancement of ultrafast X-ray diffraction through transient resonances

Christoph Bostedt

Diffraction-before-destruction imaging with ultrashort X-ray pulses can visualize non-equilibrium processes, such as chemical reactions, with sub-femtosecond precision in the native environment. Here, a nanospecimen diffracts a single X-ray flash before it ...

NATURE PORTFOLIO2025

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Amer Chemical Soc2024

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Luciano Andres Abriata

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Royal Soc Chemistry2024

Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

Claudia Cancellieri, Pandula Manura Liyanage

Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

Elsevier2024

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Lorenzo Monacelli, Ji Dai

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Amer Physical Soc2024

Dislocation Hardening in a New Manufacturing Route of Ferritic Oxide Dispersion-Strengthened Fe-14Cr Cladding Tube

Roland Logé

The microstructure evolution associated with the cold forming sequence of an Fe-14Cr-1W-0.3Ti-0.3Y2O3 grade ferritic stainless steel strengthened by dispersion of nano oxides (ODS) was investigated. The material, initially hot extruded at 1100 degrees C an ...

MDPI2024

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

Nicola Marzari, Iurii Timrov, Edward Baxter Linscott, Seyedeh Fatemeh Haddadi Givi

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use PB ...

Amer Physical Soc2024

Structural study of nickelate based heterostructures

Duncan Thomas Lindsay Alexander, Bernat Mundet, Chih-Ying Hsu

Heterostructures consisting of SmNiO3 and NdNiO3 alternating layers with additional LaAlO3 spacer layers were grown and fully characterized by means of x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy. A change in t ...

Aip Publishing2024

Atomic-level structure determination of amorphous molecular solids by NMR

David Lyndon Emsley, Arthur César Pinon, Manuel Cordova, 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

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Anomalous Hall effect and magnetic structure of the topological semimetal (Mn0.78Fe0.22)3Ge

Jian Rui Soh, Jan Persson

Me3+8Ge, being a Weyl semimetal, shows a large anomalous Hall effect (AHE), which decreases slowly with an increase in 8 from 0.1 to 0.4. However, AHE in this compound remains significantly large in the whole range of 8 because of the robust nature of the ...

AMER PHYSICAL SOC2023

Chemical Shift-Dependent Interaction Maps in Molecular Solids

David Lyndon Emsley, Manuel Cordova

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

Murunskite - a new class of functional material

Davor Tolj

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

Melting pseudosymmetry and thermal expansion in 3-benzoylpropionic acid

Tomasz Poreba

The thermal behavior of 3-benzoylpropionic acid (BPA) was investigated using single-crystal and synchrotron powder X-diffraction, as well as differential scanning calorimetry analysis. The study revealed the existence of two subtly distinct structures of B ...

ROYAL SOC CHEMISTRY2023

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Tomasz Poreba

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Royal Soc Chemistry2023

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

Molecular simulation on two-dimensional nanoporous material for energy-efficient separation

Mohammad Tohidivahdat

The energy-consumption by the chemical and petrochemical industry in the European Union (EU) accounts for about quarter of its energy footprint. Approximately half of this energy goes toward chemical separation, currently dominated by thermally-driven pro ...

EPFL2023

Electrochemically CO2 conversion using homogeneous and nanostructured heterogeneous Ru (II) electrocatalysts

Farzaneh Fadaei Tirani

The reduction of carbon dioxide to desirable products is an urgent goal in favour of the environment, the energy-cycle and mankind. We report the electrochemical reduction of CO2 to carbon monoxide by means of the ho-mogeneous electrocatalyst (1), [Ru(bpy) ...

ELSEVIER SCI LTD2022