Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …
calculations and materials modeling, based on density-functional theory, plane waves, and …
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 …
[BOOK][B] Glasses, glass-ceramics and ceramics for immobilization of highly radioactive nuclear wastes
The reprocessing of nuclear spent fuel generates highly radioactive liquid wastes (HLW) that
must be isolated from the biosphere in very durable solid matrices. In the first part of this …
must be isolated from the biosphere in very durable solid matrices. In the first part of this …
Voronoi dipole moments for the simulation of bulk phase vibrational spectra
We present the Voronoi tessellation of electron density data to obtain molecular dipole
moments in bulk phase ab initio molecular dynamics simulations for the calculation of …
moments in bulk phase ab initio molecular dynamics simulations for the calculation of …
Boroxol Rings in Liquid and Vitreous from First Principles
We investigate the structural and vibrational properties of glassy B 2 O 3 using first-
principles molecular dynamics simulations. In particular, we determine the boroxol rings …
principles molecular dynamics simulations. In particular, we determine the boroxol rings …
Networks under pressure: the development of in situ high-pressure neutron diffraction for glassy and liquid materials
The pressure-driven collapse in the structure of network-forming materials will be
considered in the gigapascal (GPa) regime, where the development of in situ high-pressure …
considered in the gigapascal (GPa) regime, where the development of in situ high-pressure …
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many
experimental laboratories, thanks to their fast and non-destructive nature able to capture …
experimental laboratories, thanks to their fast and non-destructive nature able to capture …
Roles of MnO and MgO on structural and thermophysical properties of SiO2-MnO-MgO-B2O3 welding Fluxes: A molecular dynamics study
Abstract Partially substituting MnO with MgO appears to be a promising approach to
enhance the overall performance of SiO 2–MnO–MgO–B 2 O 3 fluxes towards submerged …
enhance the overall performance of SiO 2–MnO–MgO–B 2 O 3 fluxes towards submerged …
Hidden polymorphs drive vitrification in B2O3
Understanding the conditions that favour crystallization or vitrification of liquids has been a
long-standing scientific problem,,. Another connected, and not yet well understood question …
long-standing scientific problem,,. Another connected, and not yet well understood question …