Nature

First-Principles Calculations of Mechanical and Thermodynamic Properties

First-principles calculations, rooted in quantum mechanics and executed without recourse to empirical parameters, provide a robust framework for predicting the mechanical and thermodynamic properties ...
EurekAlert!

Defect engineering in two-dimensional materials for photocatalysis: A mini-review of first-principles design

Two-dimensional (2D) materials have emerged as a significant class of materials promising for photocatalysis, and defect ...
insideHPC

First principles material design

The University of Rhode Island recently announced they were installing a small SGI Altix to study the behavior of small systems of atoms. At 10 Itanium 2s, the announcement isn’t the kind that usually ...
Frontiers

Advances in Photovoltaic Materials and Devices Based on Two-Dimensional Systems and Nanomaterials for Solar Energy Conversion

Two-dimensional (2D) materials and nanomaterials have emerged as transformative candidates for next-generation photovoltaic (PV) and solar energy conversion ...
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 ...
EurekAlert!

Thermally drawn flexible fiber sensors: Principles, materials, structures, and applications

The review briefly introduces the principle, material selection criteria, and development of the thermal drawing process. Based on different stimuli, the review comprehensively summarizes the latest ...