Machine Learning-accelerated Density Functional Theory (ML-DFT) screening of bimetallic transition metal surfaces based on single-atom adsorption energy predictions Tekijä Tomacruz, Jan Goran T.

Abstract

Towards a new class of computationally predicted carbon-based two-dimensional nanomaterials: a density functional theory (DFT) study on alkaline earth doped graphene for oxygen red... Tekijä Serraon, Ace Christian F.

Abstract

Density functional theory an advanced course Tekijä Engel, Eberhard, Dreizler, Reiner M.

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Statistical complexity applications in electronic structure

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Density functional theory a practical introduction Tekijä Sholl, David S., Steckel, Janice A.

Density functional study of three dimensional water hexamers in the quantum cluster equilibrium model Tekijä Geronimo, Inacrist M.

Electronic structure calculations for solids and molecules theory and computational methods. Tekijä Kohanoff, Jorge

Solvent effects on chemical shielding CSGT-DFT studies using the polarizable continuum model Tekijä Manalo, Marlon N.

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A brief guide to molecular mechanics and quantum chemical calculations

Chemical applications of density-functional theory

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