O. Anatole von Lilienfeld First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties International Journal of Quantum Chemistry 113
This tutorial deals with chemical compound space from first principles, that is, the set of variables which characterize chemical compounds and determine all their quantum mechanical properties. Drawing from the periodic table of the elements, the challenge consists of navigating the many possibilities to combine different assemblies of atoms for the purpose of molecular design. Two complementary approaches, based on deductive (variational) and inductive (correlational) reasoning, are discussed.
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