Nature

First-Principles Studies of Optical and Electronic Properties in 2D Materials

First-principles investigations of two-dimensional (2D) materials have established a quantitative framework for understanding and predicting electronic band structures, optical absorption spectra and ...
Nature

First-Principles Investigations of Mechanical and Electronic Properties

First-principles methods, particularly density functional theory, have become indispensable for probing the fundamental origins of mechanical resilience and electronic behaviour in crystalline ...
EurekAlert!

Structures and mechanical properties of high-entropy carbides ceramics calculated based on ...

This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...
ISA

Author Q&A: Nonlinear Model-Based Control - Using First-Principles Models in Process Control

Author Dr. R. Russell Rhinehart discusses his new book, Nonlinear Model-Based Control: Using First-Principles Models in Process Control, and explains why nonlinear first-principles models should be ...