The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
T Charpentier - Solid state nuclear magnetic resonance, 2011 - Elsevier
In 2001, Mauri and Pickard introduced the gauge including projected augmented wave
(GIPAW) method that enabled for the first time the calculation of all-electron NMR …
(GIPAW) method that enabled for the first time the calculation of all-electron NMR …
Link between medium and long-range order and macroscopic properties of silicate glasses and melts
DR Neuville, C Le Losq - Reviews in Mineralogy and …, 2022 - pubs.geoscienceworld.org
The two first chapters of this volume focus on the structure of magmas at different scales:
short and medium range order. A quick review of the glass literature, from the 90's or older …
short and medium range order. A quick review of the glass literature, from the 90's or older …
Synchronous recycling of multi-source solid wastes for low-carbon geopolymer preparation: Primary factors identification and feasibility assessment
Z Ji, G Zhang, Y Chen, R Liu, J Qu, H Liu - Journal of Cleaner Production, 2023 - Elsevier
Exploring efficient utilization technology for solid wastes is important for the sustainable
development, and the geopolymer preparation is a potential strategy for the utilization of …
development, and the geopolymer preparation is a potential strategy for the utilization of …
Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses
The application of the MD–GIPAW approach to the calculation of NMR parameters, line
widths and shapes of the spectra of oxide glasses is reviewed. Emphasis is given to the …
widths and shapes of the spectra of oxide glasses is reviewed. Emphasis is given to the …
Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles …
Silicon and aluminium chemical environments in silicate and aluminosilicate glasses with
compositions 60SiO 2· 20Na 2 O· 20CaO (CSN), 60SiO 2· 20Al 2 O 3· 20CaO (CAS), 78SiO …
compositions 60SiO 2· 20Na 2 O· 20CaO (CSN), 60SiO 2· 20Al 2 O 3· 20CaO (CAS), 78SiO …
Structure of strontium aluminosilicate glasses from molecular dynamics simulation, neutron diffraction, and nuclear magnetic resonance studies
T Charpentier, K Okhotnikov, AN Novikov… - The Journal of …, 2018 - ACS Publications
The structure of strontium glasses with the composition (SiO2) 1–2 x (Al2O3) x (SrO) x
(R=[SrO]/[Al2O3]= 1) and (SiO2) 1–4 x (Al2O3) x (SrO) 3 x (R= 3) has been explored …
(R=[SrO]/[Al2O3]= 1) and (SiO2) 1–4 x (Al2O3) x (SrO) 3 x (R= 3) has been explored …
Interactions between network cation coordination and non-bridging oxygen abundance in oxide glasses and melts: Insights from NMR spectroscopy
JF Stebbins, J Wu, LM Thompson - Chemical Geology, 2013 - Elsevier
In aluminosilicate glasses, recent experimental work has greatly increased our knowledge of
structural details that go beyond conventional models, such as high-coordinated Al and non …
structural details that go beyond conventional models, such as high-coordinated Al and non …
[HTML][HTML] Probing oxide-based glass structures by solid-state NMR: Opportunities and limitations
M Edén - Journal of Magnetic Resonance Open, 2023 - Elsevier
This Primer critically reviews the possibilities and limitations of probing the short-range
structure of an oxide-based glass by routine magic-angle spinning (MAS) or triple-quantum …
structure of an oxide-based glass by routine magic-angle spinning (MAS) or triple-quantum …
Topological, geometric, and chemical order in materials: insights from solid-state NMR
D Massiot, RJ Messinger, S Cadars… - Accounts of Chemical …, 2013 - ACS Publications
Unlike the long-range order of ideal crystalline structures, local order is an intrinsic
characteristic of real materials and often serves as the key to the tuning of their properties …
characteristic of real materials and often serves as the key to the tuning of their properties …
Evidence of intermediate-range order heterogeneity in calcium aluminosilicate glasses
M Moesgaard, R Keding, J Skibsted… - Chemistry of …, 2010 - ACS Publications
The intermediate-range order in peralkaline calcium aluminosilicate glasses is explored by
two different models using solid-state 29Si MAS NMR spectra as the main experimental …
two different models using solid-state 29Si MAS NMR spectra as the main experimental …