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It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this per

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this per

E. Clot, O. Eisenstein: Agostic Interactions from a Computational Perspective: One Name, many Interpretations.- Robert J. Deet: Recent Developments in Computati

Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the