Since 2000, semiconductor manufacturing has increasingly depended on advanced computational techniques, notably first principles calculations and machine learning, with quantum computing anticipated ...

Figure 1. This figure depicts the four categories of protein druggability target screening tools discussed in this section, which include structure-based methods, sequence-based methods, machine ...

Researchers from The University of New Mexico and Los Alamos National Laboratory have developed a novel computational framework that addresses a longstanding challenge in statistical physics. The ...

Low-rank approximation and dimensionality reduction techniques form the backbone of modern computational methods by enabling the efficient representation of large and high‐dimensional datasets. These ...

The new method can determine crystal structures underlying experimental data thus far difficult to analyze. A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has ...

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...