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 ...

Scientists could have a new way to explore the hidden behavior of matter, thanks to research involving Queen Mary University ...

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 ...

A new computational tool has identified 21 new asthma genes that had been missed by traditional methods, helping researchers ...

Ammonia production burns through roughly 2 percent of the world’s energy. It generates about ...

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 ...

Princeton professor Antony Jameson, whose groundbreaking research transformed how modern aircraft are designed and tested, ...