quantum chemistry

AI is fundamentally transforming the way scientific discovery unfolds, shaping research paths and unlocking answers to questions once considered out of reach. Today, as generative AI models mature and their influence stretches from laboratory benches to forests and deep oceans, their potential...

Density Functional Theory (DFT) has long been a foundational computational method, underpinning a vast array of breakthroughs in chemistry, physics, and materials science. At its core, DFT provides a practical means to predict how matter organizes and interacts at the quantum level, delivering...

In the ever-expanding world of computational chemistry, accurate and comprehensive reference datasets form the foundation for reliable predictions and the continual advancement of scientific methods. At the forefront of this revolution is the Microsoft Research Accurate Chemistry Collection...

Density Functional Theory (DFT) has long held a central role in the computational study of molecules and materials, acting as a bridge between quantum mechanics and real-world chemical behavior. Despite its status as a workhorse of computational chemistry, DFT’s true potential has been...

The realm of computational chemistry stands on the threshold of a transformative revolution, thanks to a groundbreaking integration of deep learning with density functional theory (DFT). Long considered the workhorse of atomistic simulation, DFT is central to the predictive modeling of molecular...

Scientific discovery is rarely a solo endeavor. The march of progress is propelled by incremental breakthroughs, paradigm shifts, and the relentless curiosity of generations of scientists. Nowhere is this narrative more evident than in the development of density functional theory (DFT)—a quantum...