The independent gradient model: a new approach for probing strong and weak interactions in molecules from wave function calculations
C Lefebvre, H Khartabil, JC Boisson… - …, 2018 - Wiley Online Library
Extraction of the chemical interaction signature from local descriptors based on electron
density (ED) is still a fruitful field of development in chemical interpretation. In a previous …
density (ED) is still a fruitful field of development in chemical interpretation. In a previous …
Pressure-induced phase transitions in sesquioxides
Pressure is an important thermodynamic parameter, allowing the increase of matter density
by reducing interatomic distances that result in a change of interatomic interactions. In this …
by reducing interatomic distances that result in a change of interatomic interactions. In this …
Coexistence of plastic and partially diffusive phases in a helium-methane compound
Helium and methane are major components of giant icy planets and are abundant in the
universe. However, helium is the most inert element in the periodic table and methane is …
universe. However, helium is the most inert element in the periodic table and methane is …
Disorder–order transitions in the perovskite metal–organic frameworks [(CH 3) 2 NH 2][M (HCOO) 3] at high pressure
High-pressure single-crystal X-ray diffraction was performed on dimethylammonium metal
formates (DMAMF),[(CH3) 2NH2][M (HCOO) 3] where M= Mn2+, Fe2+, and Cu2+, in order to …
formates (DMAMF),[(CH3) 2NH2][M (HCOO) 3] where M= Mn2+, Fe2+, and Cu2+, in order to …
Structural and vibrational study of combining high-pressure experiments and density-functional theory
We report a characterization of the high-pressure behavior of zinc iodate, Zn (IO 3) 2. By the
combination of x-ray diffraction, Raman spectroscopy, and first-principles calculations we …
combination of x-ray diffraction, Raman spectroscopy, and first-principles calculations we …
Pressure-induced topological phase transition in the polar semiconductor BiTeBr
A Ohmura, Y Higuchi, T Ochiai, M Kanou, F Ishikawa… - Physical Review B, 2017 - APS
We performed x-ray diffraction and electrical resistivity measurement up to pressures of 5
GPa and the first-principles calculations utilizing experimental structural parameters to …
GPa and the first-principles calculations utilizing experimental structural parameters to …
The role of fluids in high-pressure polymorphism of drugs: different behaviour of β-chlorpropamide in different inert gas and liquid media
BA Zakharov, YV Seryotkin, NA Tumanov, D Paliwoda… - RSC …, 2016 - pubs.rsc.org
The hydrostatic compression of β-chlorpropamide gives different high-pressure phases,
depending on the choice of pressure-transmitting fluid (paraffin, neon and helium). This is …
depending on the choice of pressure-transmitting fluid (paraffin, neon and helium). This is …
Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides
The cubic antifluorite structure comprises a fcc sublattice of anions with cations on the
tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li 2 …
tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li 2 …
Hybrid Double Perovskite Containing Helium: [He2][CaZr]F6
AJ Lloyd, BR Hester, SJ Baxter, S Ma… - Chemistry of …, 2021 - ACS Publications
Perovskites are of great technological and geological importance, in large part, due to their
considerable compositional and structural flexibility. However, the formation of perovskites …
considerable compositional and structural flexibility. However, the formation of perovskites …
Structural and electrical study of the topological insulator SnBi2Te4 at high pressure
We report high-pressure X-ray diffraction and electrical measurements of the topological
insulator SnBi 2 Te 4 at room temperature. The pressure dependence of the structural …
insulator SnBi 2 Te 4 at room temperature. The pressure dependence of the structural …