Fluids and electrolytes under confinement in single-digit nanopores

NR Aluru, F Aydin, MZ Bazant, D Blankschtein… - Chemical …, 2023‏ - ACS Publications
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 …

Density functional theory for electrocatalysis

X Liao, R Lu, L ** rational design strategies for heterogeneous
catalysis is that the complexity of the catalysts impairs efforts to characterize their active …

QUANTUM ESPRESSO: a modular and open-source software project for quantumsimulations of materials

P Giannozzi, S Baroni, N Bonini… - Journal of physics …, 2009‏ - iopscience.iop.org
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

Phonons and related crystal properties from density-functional perturbation theory

S Baroni, S De Gironcoli, A Dal Corso… - Reviews of modern Physics, 2001‏ - APS
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

G Kresse, J Furthmüller - Computational materials science, 1996‏ - Elsevier
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 …