Index of Keywords

ab initio calculations

Phase Stability and Thermoelectric Properties of Alkali-Metal Doped Group IV Clathrate Compounds

Ab Initio Molecular Dynamics Study of the Pressure Induced Phase Transformations in Cristobalite

ab initio electronic structure

New Materials Design.Free-Base Porphyrin and Its Meso-Tetrahalogenated Derivatives

ab initio electronic structure calculations

Theoretical Strength and Onset of Yielding in Nanoindentation

ab initio MD simulation

Investigation of Metal Diffusion into Polymers via ab initio Simulations

ab initio method

Theoretical Studies on Relative Stabilities of C70 Fullerene Dimers

ab initio molecular dynamics

Continuum Solvation Model for ab initio Molecular Dynamics Simulations

First-Principles Molecular-Dynamics Simulations of a Hydrous Silica Melt: Hydrogen Diffusion Mechanisms and Electronic Properties

ab-initio

Multiscale Modeling of Stress-Mediated Diffusion in Silicon, Ab Initio to Continuum

First-principle Study for Neutral Indium Migration in Silicon

Linear scaling techniques for first-principle calculations of large nanowire devices

ab-initio calculation

Ab-initio Calculations of Uniaxially and Biaxially Tensile Stress Effect

ab-initio calculations

Predictive Process Simulation and Ab-initio Calculation of the Physical Volume of Electrons in Silicon

Predictive Process Simulation and Ab-initio Calculation of the Physical Volume of Electrons in Silicon

ab-initio molecular dynamics

Ab-initio Molecular Dynamics of CH3OH at the H2O/Pt interface

Differentiating electro-catalytic reaction of hydride with respect to a non-Pt catalyst morphology based on first-principles: extended surfaces versus nanoparticles

ab-initio pseudopotential calculations

Ab-Initio Pseudopotential Calculations of Boron Diffusion in Silicon

ab. initio

A Quasimolecular Approach to the Field-effect Molecular Transistor: Theory and Application

abductive network

Application of Abductive Network and FEM to Predict the Stress-Strain Curve with strain hardening effect of Bulk Metals by Nanoindentation test

aberration corrector

The Impact of Advanced S/TEM on Atomic-Scale Characterisation and Analysis