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 …

Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations

W Mi, K Luo, SB Trickey, M Pavanello - Chemical Reviews, 2023‏ - ACS Publications
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

The analysis of electron densities: From basics to emergent applications

D Koch, M Pavanello, X Shao, M Ihara… - Chemical …, 2024‏ - ACS Publications
The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Cobalt-embedded hierarchically-porous hollow carbon microspheres as multifunctional confined reactors for high-loading Li-S batteries

L Su, J Zhang, Y Chen, W Yang, J Wang, Z Ma, G Shao… - Nano Energy, 2021‏ - Elsevier
The shuttle effect of dissolved polysulfides migrating to and depositing on anodes often
leads to low round-trip efficiency and short cycle life for lithium-sulfur (Li-S) batteries. Herein …

Self-consistent equations including exchange and correlation effects

W Kohn, LJ Sham - Physical review, 1965‏ - APS
From a theory of Hohenberg and Kohn, approximation methods for treating an
inhomogeneous system of interacting electrons are developed. These methods are exact for …

Relativistic Hartree–Bogoliubov theory: static and dynamic aspects of exotic nuclear structure

D Vretenar, AV Afanasjev, GA Lalazissis, P Ring - Physics reports, 2005‏ - Elsevier
We present a review of recent applications of self-consistent relativistic mean-field models to
exotic nuclear structure. Based on concepts of non-renormalizable effective relativistic field …

Theory of metal surfaces: charge density and surface energy

ND Lang, W Kohn - Physical Review B, 1970‏ - APS
The first part of this paper deals with the jellium model of a metal surface. The theory of the
inhomogeneous electron gas, with local exchange and correlation energies, is used. Self …

Semiclassical approximations in wave mechanics

MV Berry, KE Mount - Reports on Progress in Physics, 1972‏ - iopscience.iop.org
We review various methods of deriving expressions for quantum-mechanical quantities in
the limit when hslash is small (in comparison with the relevant classical action functions). To …

Density functional theory

M Orio, DA Pantazis, F Neese - Photosynthesis research, 2009‏ - Springer
Density functional theory (DFT) finds increasing use in applications related to biological
systems. Advancements in methodology and implementations have reached a point where …

Inhomogeneous electron gas

AK Rajagopal, J Callaway - Physical Review B, 1973‏ - APS
This work is a generalization of the Hohenberg—Kohn—Sham theory of the inhomogeneous
electron gas, with emphasis on spin effects. An argument based on quantum …