Quantum ESPRESSO toward the exascale
Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
Advanced capabilities for materials modelling with Quantum ESPRESSO
Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …
simulations of materials using state-of-the-art electronic-structure techniques, based on …
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
We describe state of the art methods for the calculation of electronic excitations in solids and
molecules, based on many body perturbation theory, and we discuss some applications of …
molecules, based on many body perturbation theory, and we discuss some applications of …
Aging mechanisms in amorphous phase-change materials
Aging is a ubiquitous phenomenon in glasses. In the case of phase-change materials, it
leads to a drift in the electrical resistance, which hinders the development of ultrahigh …
leads to a drift in the electrical resistance, which hinders the development of ultrahigh …
Screening of excitons by organic cations in quasi-two-dimensional organic–inorganic lead-halide perovskites
Interlayer organic cations in quasi-two-dimensional halide perovskites are a versatile tuning
vehicle for the optoelectronic properties of these complex systems, but chemical intuition for …
vehicle for the optoelectronic properties of these complex systems, but chemical intuition for …
Proton transfer and structure-specific fluorescence in hydrogen bond-rich protein structures
Protein structures which form fibrils have recently been shown to absorb light at energies in
the near UV range and to exhibit a structure-specific fluorescence in the visible range even …
the near UV range and to exhibit a structure-specific fluorescence in the visible range even …
Theoretical approaches to excited-state-related phenomena in oxide surfaces
To the general public, metal oxides are surely synonymous with corrosion and therefore
considered mostly as undesirable materials. To chemists and to materials science …
considered mostly as undesirable materials. To chemists and to materials science …
Bismuth iodide perovskite materials for solar cell applications: electronic structure, optical transitions, and directional charge transport
Cesium and methylammonium bismuth iodides (Cs3Bi2I9 and MA3Bi2I9) are new low-toxic
and air stable compounds in the perovskite solar cell family with promising characteristics …
and air stable compounds in the perovskite solar cell family with promising characteristics …
Molecular jackhammers eradicate cancer cells by vibronic-driven action
Through the actuation of vibronic modes in cell-membrane-associated aminocyanines,
using near-infrared light, a distinct type of molecular mechanical action can be exploited to …
using near-infrared light, a distinct type of molecular mechanical action can be exploited to …
Map** the energy-momentum dispersion of hBN excitons and hybrid plasmons in hBN-WSe2 heterostructures
Heterostructures obtained by combining two-dimensional (2D) sheets are widely
investigated as a platform for designing new materials with customised characteristics …
investigated as a platform for designing new materials with customised characteristics …