Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics
and chemistry that impact the mass transport and energy efficiency in many important …

This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft
pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are …

We present a detailed description and comparison of algorithms for performing ab-initio
quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We …

An approach for electronic structure calculations is described that generalizes both the
pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural …

One of the main stumbling blocks in develo** rational design strategies for heterogeneous
catalysis is that the complexity of the catalysts impairs efforts to characterize their active …

The construction of accurate pseudopotentials with good convergence properties for the first-
row and transition elements is discussed. We show that by combining an improved …

Colossal magnetoresistance—a huge decrease in resistance in response to a magnetic field—
has recently been observed in manganese oxides with perovskite structure. This effect is …

In this review the phenomenon of proton conductivity in materials and the elements of proton
conduction mechanisms proton transfer, structural reorganization and diffusional motion of …