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 ...

New theoretical physics research introduces a simulation method of machine-learning-based effective Hamiltonian for super-large-scale atomic structures. This effective Hamiltonian method could ...

The world of cells is surprisingly noisy. Each cell carries unique genetic information, but when we try to measure cellular activity, signals can be lost or blurred, and differences between ...

Although much of its discovery process is descriptive and qualitative, chemistry is fundamentally a quantitative science. It serves a wide range of human needs, activities, and concerns. The ...

Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...

Optimization models do an excellent job of ensuring products get where they are needed in the most efficient way possible, ...

Cardiovascular health research is increasingly shaped by advances in bioinformatics, artificial intelligence (AI), machine ...