The Poisson–Nernst–Planck (PNP) model is based on a mean-field approximation of ion
interactions and continuum descriptions of concentration and electrostatic potential. It …

This work presents a few variational multiscale models for charge transport in complex
physical, chemical, and biological systems and engineering devices, such as fuel cells, solar …

Persistent homology has emerged as a popular technique for the topological simplification
of big data, including biomolecular data. Multidimensional persistence bears considerable …

Large chemical and biological systems such as fuel cells, ion channels, molecular motors,
and viruses are of great importance to the scientific community and public health. Typically …

The molecular mechanism of ion channel gating and substrate modulation is elusive for
many voltage gated ion channels, such as eukaryotic sodium ones. The understanding of …

We present an adaptive multilevel Monte Carlo algorithm for solving the stochastic drift–
diffusion–Poisson system with non-zero recombination rate. The a-posteriori error is …

Material interfaces are omnipresent in the real-world structures and devices. Mathematical
modeling of material interfaces often leads to elliptic partial differential equations (PDEs) …

This work extends our earlier two-domain formulation of a differential geometry based
multiscale paradigm into a multidomain theory, which endows us the ability to …

A nanoscale double-gate MOSFET is simulated with an energy-transport subband model for
semiconductors formulated starting from the moment system derived from the Schrödinger …

DFT functionals are of paramount importance for an accurate electronic and structural
description of transition metal systems. In this work, a systematic analysis using some well …