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

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Density functional theory an advanced course by Engel, Eberhard 1959-

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Statistical complexity applications in electronic structure

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

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

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

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

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

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A brief guide to molecular mechanics and quantum chemical calculations