Research Articles
Bridging Worlds: How Quantum and Classical Computers Unite to Solve Chemistry's Toughest Puzzles
Exploring the hybrid quantum-classical computing approach that enhances computational chemistry through AFQMC with quantum-generated trial wave functions.
The Digital Alchemist: How Scientists Test the Invisible Rules of Molecules
Explore how computational chemists benchmark and test the Local Density Approximation (LDA) method to predict molecular behavior accurately.
The Invisible World of Atomic Blends: How Computer Simulations Are Designing Tomorrow's Materials
Explore how computational investigations of Ag₂AuN nanoalloy clusters are revolutionizing materials science through quantum simulations and atomic-level design.
Seeing the Invisible: A New Window on the Electronic World of Molecules
Explore how scientists can now visually explore the intricate dance of electrons that dictates molecular behavior through web-based visualization tools.
Digital Alchemists: How Computers Are Designing the Future of Materials
Explore how computational methods like DFT and machine learning are revolutionizing materials science, enabling the design of functional materials with unprecedented properties.
When Computers Decode Matter: The Legacy of FOMMS 2006
Exploring the pivotal role of molecular modeling and simulation in modern scientific discovery, from the FOMMS 2006 conference to current applications in medicine, energy, and materials science.
Seeing the Invisible: How AI is Painting a New Picture of Molecular Worlds
Explore how AI and massive datasets are revolutionizing our ability to visualize molecular potentials, transforming drug discovery and materials science.
Just How Ab Initio is Ab Initio Quantum Chemistry? The Quest to Compute Reality from First Principles
Exploring the reality behind ab initio quantum chemistry - how truly first-principles are these calculations in practice?
The Ultimate Molecular Movie: How Computers Capture Chemistry in Action
Explore how Molecular Dynamics simulations reveal the dynamic world of molecules, from enzyme catalysis to drug design through computational chemistry.
The Quiet Revolution: How Theoretical Chemistry is Recombining Science's Building Blocks
Explore how theoretical chemistry is transforming scientific discovery through computational advances and interdisciplinary fusion.