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

Abstract

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

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

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

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