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

Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...

Join us online in September 2020 for this virtual addition to our Faraday Discussion series. For over 100 years and 300 meetings, Faraday Discussions have been the forefront of physical chemistry.

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...