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

Abstract

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

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

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

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