Machine Learning-accelerated Density Functional Theory (ML-DFT) screening of bimetallic transition metal surfaces based on single-atom adsorption energy predictions de réir 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... de réir Serraon, Ace Christian F.

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

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

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

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