Density functional theory study of CO2 adsorption on Cu-doped WO3 af Muldong, Renz Mikhail C.

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

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Statistical complexity applications in electronic structure

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

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

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

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

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

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A brief guide to molecular mechanics and quantum chemical calculations