Protein− nanoparticle interactions: opportunities and challenges
In recent years, the fabrication of nanomaterials and exploration of their properties have
attracted the attention of all branches of science, such as physics, chemistry, biology, and …
attracted the attention of all branches of science, such as physics, chemistry, biology, and …
Overview of constitutive laws, kinematics, homogenization and multiscale methods in crystal plasticity finite-element modeling: Theory, experiments, applications
This article reviews continuum-based variational formulations for describing the elastic–
plastic deformation of anisotropic heterogeneous crystalline matter. These approaches …
plastic deformation of anisotropic heterogeneous crystalline matter. These approaches …
First-principles calculations for defects and impurities: Applications to III-nitrides
First-principles calculations have evolved from mere aids in explaining and supporting
experiments to powerful tools for predicting new materials and their properties. In the first …
experiments to powerful tools for predicting new materials and their properties. In the first …
Hydrogen as a cause of do** in zinc oxide
CG Van de Walle - Physical review letters, 2000 - APS
Zinc oxide, a wide-band-gap semiconductor with many technological applications, typically
exhibits n-type conductivity. The cause of this conductivity has been widely debated. A first …
exhibits n-type conductivity. The cause of this conductivity has been widely debated. A first …
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
A Kokalj - Computational Materials Science, 2003 - Elsevier
The role of computer graphics in different aspects of simulating matter on the atomic scale is
discussed. The computer graphics is useful in specifying and examining chemical structures …
discussed. The computer graphics is useful in specifying and examining chemical structures …
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
M Fuchs, M Scheffler - Computer Physics Communications, 1999 - Elsevier
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to
density-functional theory total-energy calculations for a multitude of elements throughout the …
density-functional theory total-energy calculations for a multitude of elements throughout the …
Effective Work Functions of the Elements: Database, Most probable value, Previously recommended value, Polycrystalline thermionic contrast, Change at critical …
H Kawano - Progress in surface science, 2022 - Elsevier
As a much-enriched supplement to the previous review paper entitled the “Effective work
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …
Universal alignment of hydrogen levels in semiconductors, insulators and solutions
Hydrogen strongly affects the electronic and structural properties of many materials. It can
bind to defects or to other impurities, often eliminating their electrical activity: this effect of …
bind to defects or to other impurities, often eliminating their electrical activity: this effect of …
Second-order optical response in semiconductors
We present a new general formalism for investigating the second-order optical response of
solids, and illustrate it by deriving expressions for the second-order susceptibility tensor χ 2 …
solids, and illustrate it by deriving expressions for the second-order susceptibility tensor χ 2 …
Electrostatic interactions between charged defects in supercells
Most theoretical calculations for point defects employ the supercell approach. The supercell
consists of a few dozen or 100 atoms of the bulk material with a single defect, and is subject …
consists of a few dozen or 100 atoms of the bulk material with a single defect, and is subject …