The effect of pressure on open-framework silicates: elastic behaviour and crystal–fluid interaction
GD Gatta, P Lotti, G Tabacchi - Physics and Chemistry of Minerals, 2018 - Springer
The elastic behaviour and the structural evolution of microporous materials compressed
hydrostatically in a pressure-transmitting fluid are drastically affected by the potential crystal …
hydrostatically in a pressure-transmitting fluid are drastically affected by the potential crystal …
Photoluminescence tuning via cation substitution in oxonitridosilicate phosphors: DFT calculations, different site occupations, and luminescence mechanisms
Tuning and optimizing luminescent properties of oxonitridosilicates phosphors are important
for white light-emitting diode (WLED) applications. To improve the color rendering index …
for white light-emitting diode (WLED) applications. To improve the color rendering index …
CeO2 Nanoparticle Morphologies and Their Corresponding Crystalline Planes for the Photocatalytic Degradation of Organic Pollutants
RAC Amoresi, RC Oliveira, NL Marana… - ACS Applied Nano …, 2019 - ACS Publications
Currently, numerous properties of semiconducting oxides are correlated to their
morphological characteristics resulting from their exposed surfaces. In the present work, the …
morphological characteristics resulting from their exposed surfaces. In the present work, the …
Simulations of the quartz (1011)/water interface: a comparison of classical force fields, ab initio molecular dynamics, and X-ray reflectivity experiments
Classical molecular dynamics (CMD) simulations of the (101̅1) surface of quartz interacting
with bulk liquid water are performed using three different classical force fields, Lopes et al …
with bulk liquid water are performed using three different classical force fields, Lopes et al …
C ryscor: a program for the post-Hartree–Fock treatment of periodic systems
CRYSCOR is a periodic post-Hartree–Fock program based on local functions in direct
space, ie, Wannier functions and projected atomic orbitals. It uses atom centered Gaussians …
space, ie, Wannier functions and projected atomic orbitals. It uses atom centered Gaussians …
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds …
M De La Pierre, R Orlando, L Maschio… - Journal of …, 2011 - Wiley Online Library
The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and
WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with …
WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with …
Morphological transformations mapping of CaXO4 (X= Mo or W) and their surface stability
JAS Laranjeira, GSL Fabris, AR Albuquerque… - Materials Today …, 2022 - Elsevier
The knowledge about the mechanisms of the morphological control of nanoparticles (NPs) is
directly correlated with the atomic configurations of their exposed surfaces, which can …
directly correlated with the atomic configurations of their exposed surfaces, which can …
High Light Yield of Sr8(Si4O12)Cl8:Eu2+ under X-ray Excitation and Its Temperature-Dependent Luminescence Characteristics
In this work, we first investigate the relationship between temperature and lattice parameters
by means of Rietveld refinement and then demonstrate its impact on the luminescence peak …
by means of Rietveld refinement and then demonstrate its impact on the luminescence peak …
Ferroelectric ZrO 2 phases from infrared spectroscopy
We investigate ferroelectric thin films of ZrO2 experimentally and theoretically using infrared
(IR) absorption spectroscopy coupled with density functional theory (DFT) calculations. The …
(IR) absorption spectroscopy coupled with density functional theory (DFT) calculations. The …
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations
An important concern related to the performance of Li-ion batteries is the formation of a solid
electrolyte interphase on the surface of the anode. This film is formed from the …
electrolyte interphase on the surface of the anode. This film is formed from the …