Nature

Computational Chemistry and Density Functional Theory

Computational chemistry encompasses the simulation and theoretical modelling of chemical systems, providing insights into reaction dynamics, electronic structure, and molecular interactions. Density ...
C&EN

Machine learning helps density functional theory model molecules accurately

Trained on quantum data, a new model makes computations more accurate while keeping computer costs low ...

New approach improves accuracy of quantum chemistry simulations using machine learning

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...