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 ...

Dr. Albert Solé-Daura and Prof. Feliu Maseras have explored the application of the Marcus theory, traditionally used to model electron transfer, to estimate the free-energy barriers underlying energy ...

Computational psychiatry has grown rapidly, but modeling approaches remain fragmented and inconsistently implemented across labs. Differences in code, assumptions, and documentation can make results ...

Quantum researchers in the twenty-first century are part of an international network that requires a great deal of interaction and communication. Around one hundred publications on the topic are ...

Computational thermodynamics has emerged as a cornerstone of modern materials engineering by providing quantitative predictions of phase stability, transformation pathways and thermophysical ...

Algebraic number theory explores the arithmetic of algebraic numbers, emphasising both theoretical structures and computational strategies that enable explicit determination of key invariants. At its ...

Soon after it was released a few short years ago, I began to delve into Steven Wolfram's new book, "A Fundamental Theory of Physics." I have followed his work since the early '90s when I first used ...

All proposals must be submitted in accordance with the requirements specified in the funding opportunity and in the Proposal & Award Policies & Procedures Guide (PAPPG) and its supplements. All NSF ...