New integration lets researchers create, edit, and run simulations through natural language, extending advanced computational chemistry to non-specialistsCAMBRIDGE, Mass. and TOKYO, May 27, 2026 ...

For more than half a century, materials scientists have struggled with how to simulate the complexity of polymer materials.

Temperature adds another challenge. Standard DFT is essentially a zero-temperature approach, so thermal effects must be ...

CAMBRIDGE, Mass., July 16, 2025 (GLOBE NEWSWIRE) -- Matlantis Inc., the U.S. hub of the materials‑discovery arm of Japan’s leading AI company Preferred Networks, Inc. (PFN), today announced a major ...

A monthly overview of things you need to know as an architect or aspiring architect. Unlock the full InfoQ experience by logging in! Stay updated with your favorite authors and topics, engage with ...

Atomistic simulations of mechanical properties in crystalline materials employ computational methods to model interactions at the atomic scale, providing fundamental insight into elastic, plastic and ...

CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview outlines its methods and scope. The CP2K package contains apps and algorithms ...

A computational method combining generative AI with atomistic simulations can identify promising platinum alloy catalyst structures for hydrogen fuel cells, report researchers from Science Tokyo.

Atomistic simulations have become indispensable for elucidating the fundamental mechanisms that govern the behaviour of alloy interfaces and their influence on macroscopic mechanical properties. By ...

Researchers from Radical AI have published a paper describing TorchSim, a next-generation open-source atomistic simulation engine built entirely in PyTorch. By rewriting the core primitives of ...

Continuous downscaling of the critical dimensions in semiconductor devices is the cornerstone of technological revolution. As the technology nodes keep shrinking, innovations in fabrication ...

The global market for 2D materials — already estimated at several billion dollars annually — is growing at a 4 percent rate. This is explained by the importance of these newly synthesized materials, ...