First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view

C Bonhomme, C Gervais, F Babonneau… - Chemical …, 2012 - ACS Publications
First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …

Phosphorus promotion and poisoning in zeolite-based materials: synthesis, characterisation and catalysis

HE van der Bij, BM Weckhuysen - Chemical Society Reviews, 2015 - pubs.rsc.org
Phosphorus and microporous aluminosilicates, better known as zeolites, have a unique but
poorly understood relationship. For example, phosphatation of the industrially important …

P-site structural diversity and evolution in a zeosil catalyst

SK Jain, T Tabassum, L Li, L Ren, W Fan… - Journal of the …, 2021 - ACS Publications
Phosphorus-modified siliceous zeolites, or P-zeosils, catalyze the selective dehydration of
biomass derivatives to platform chemicals such as p-xylene and 1, 3-butadiene. Water …

Structural effects of phosphorus inclusion in bioactive silicate glasses

A Tilocca, AN Cormack - The Journal of Physical Chemistry B, 2007 - ACS Publications
Molecular dynamics simulations of four bioactive silicate glasses containing between 0 (P0)
and 12 (P12) mol% P2O5 have been carried out in order to elucidate the structural role of …

Revealing the Bro̷nsted Acidic Nature of Penta-Coordinated Aluminum Species in Dealuminated Zeolite Y with Solid-State NMR Spectroscopy

M Zheng, Q Wang, Y Chu, X Tan… - Journal of the …, 2024 - ACS Publications
The inevitable dealumination process of zeolite Y is closely related to ultrastabilization,
enhanced Bro̷nsted acidity, and deactivation throughout its life cycle, producing complex …

Fast magic‐angle‐spinning NMR reveals the evasive hepatitis B virus capsid C‐terminal domain

M Callon, AA Malär, L Lecoq, M Dujardin… - Angewandte …, 2022 - Wiley Online Library
Experimentally determined protein structures often feature missing domains. One example is
the C‐terminal domain (CTD) of the hepatitis B virus capsid protein, a functionally central …

[HTML][HTML] Molecularly modified aluminum phosphates as support materials for Ru nanoparticles in selective hydrogenation

W Fang, Y Zhang, L Kang, S DeBeer, W Leitner… - Journal of …, 2025 - Elsevier
Abstract Modified aluminum phosphate (APO-5) proved suitable as zeotype support for the
preparation of imidazolium-based supported ionic liquid phase material, ie SILP (APO-5) …

In situ synthesis of organic–inorganic hybrids or nanocomposites from sol–gel chemistry in molten polymers

V Bounor-Legaré, P Cassagnau - Progress in Polymer Science, 2014 - Elsevier
This survey is dedicated to the synthesis of nanocomposites and organic–inorganic hybrids
from sol–gel chemistry under polymer processing. Depending on the nature and reactivity of …

Interaction of metakaolin-phosphoric acid and their structural evolution at high temperature

M Khabbouchi, K Hosni, M Mezni, C Zanelli… - Applied Clay …, 2017 - Elsevier
In the present study metakaolin (MK), prepared by calcination of a natural tunisian kaolin at
750° C, was mixed with different amounts of phosphoric acid (11–48 wt% P 2 O 5) and …

Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations

JK Christie, A Pedone, MC Menziani… - The journal of physical …, 2011 - ACS Publications
Fluorinated bioactive glasses (FBGs) combine the antibacterial properties of fluorine with the
biological activity of phosphosilicate glasses. Because their biomedical application depends …