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Density-Functional Theory
innbundet,
2024,
Engelsk,
ISBN 9781118941348
Density-functional theory (DFT) is a computational modelling tool used to describe molecules and materials. Different functions are used to determine the properties of electrons …
Molecular Electronic-Structure Theory
innbundet,
2000,
Engelsk,
ISBN 9780471967552
Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent …