Publications associées à A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database

Publications associées (7)

Structural phase transition in NH₄F under extreme pressure conditions

Ammonium fluoride (NH₄F) exhibits a variety of crystalline phases depending on temperature and pressure. By employing Raman spectroscopy and synchrotron X-ray diffraction beyond megabar pressures (up to 140 GPa), we have here observed a novel dense solid p ...

2024

Synthesis and crystal structure of Fe[SeO4]OH and prediction of polytypes in the extended R[MO4]Z family

Arnaud Magrez, Alla Arakcheeva, Wen Hua Bi, Benoît Guilhem Michel Binh Truc

Single crystals of Fe[SeO4]OH have been synthesized by hydrothermal treatment. The Fe[SeO4]OH structure was investigated using the superspace approach. It is shown that the structure belongs to a family of compounds including kieserite-like and pauflerite- ...

ROYAL SOC CHEMISTRY2023

Observation of a Plastic Crystal in Water-Ammonia Mixtures under High Pressure and Temperature

Livia Eleonora Bove Kado

Solid mixtures of ammonia and water, the so-called ammonia hydrates, are thought to be major components of solar and extra-solar icy planets. We present here a thorough characterization of the recently reported high pressure (P)-temperature (T) phase VII o ...

AMER CHEMICAL SOC2023

Ruthenium(II)-Arene Complexes with Glycosylated NHC-Carbene Co-Ligands: Synthesis, Hydrolytic Behavior, and Binding to Biological Molecules

Paul Joseph Dyson, Rosario Scopelliti, Farzaneh Fadaei Tirani, Daniel Ortiz Trujillo, Mouna Hadiji

Ruthenium(II) complexes with a three-legged piano-stool structure based on an arene ring, an N-heterocyclic carbene (NHC)-carbene ligand with a peracetylated glucose moiety and two chlorides or one bidentate ligand, were prepared and characterized by spect ...

AMER CHEMICAL SOC2023

Identification of new FK866 analogues with potent anticancer activity against pancreatic cancer

Pierre Vogel, Somi Reddy Majjigapu, Jianfei Bai

Pancreatic ductal adenocarcinoma (PDAC) is one of the most lethal diseases for which chemotherapy has not been very successful yet. FK866 ((E)-N-(4-(1-benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide) is a well-known NAMPT (nicotinamide phosphoribos ...

ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER2022

Ba-5(IO6)(2): crystal structure evolution from room temperature to 80 K

Arnaud Magrez, Priya Ranjan Baral

The crystal structure of Ba-5(IO6)(2), pentabarium bis(orthoperiodate), has been re-investigated at room temperature based on single-crystal X-ray diffraction data. In comparison with a previous crystal structure determination by the Rietveld method, an im ...

2021

Organic-inorganic hybrid perovskite CH3NH3PbI3: structural consequences of water absorption

László Forró, Endre Horvath, Alla Arakcheeva, Massimo Spina

IUCr/Wiley2016