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

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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... von Serraon, Ace Christian F.

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Density functional theory an advanced course von 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 von Sholl, David S., Steckel, Janice A.

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

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

Solvent effects on chemical shielding CSGT-DFT studies using the polarizable continuum model von 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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