Research Articles
The Invisible Engineers: How Machine Learning is Revolutionizing the Science of Surfaces
Exploring how machine learning is transforming computational surface science and enabling breakthroughs in materials design
The Invisible Skin of a Wonder Material: A Theoretical Journey into Zinc Oxide
Explore the fascinating world of zinc oxide surfaces through theoretical science, computational experiments, and quantum mechanics.
Bridging the Complexity Gap in Computational Heterogeneous Catalysis with Machine Learning
Explore how machine learning is revolutionizing catalyst design by bridging the gap between computational accuracy and efficiency in heterogeneous catalysis.
The Invisible World That Builds Our Future: A Journey into Multiscale Modeling
Explore how first-principles based multiscale, multiparadigm methods are revolutionizing material science and chemical engineering through computational simulation.
The Invisible Engine: How Computer Simulations Power Our Chemical World
Explore how Density Functional Theory (DFT) revolutionizes catalyst design and drives innovation in chemical processes through computational simulations.
DeMon2k: The Digital Alchemist Transforming Molecular Simulations
Explore how deMon2k computational chemistry software revolutionizes molecular simulations using DFT, ADFT and QM/MM methodologies