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

Abstract

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

Available for UP System via Springer Link.

Statistical complexity applications in electronic structure

Available for University of the Philippines Diliman via SpringerLink. Click here to access

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

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

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

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

Full text access requires UP Webmail login

A brief guide to molecular mechanics and quantum chemical calculations

Chemical applications of density-functional theory

Available for University of the Philippines Diliman via ACS Publications. Click here to access
Also available remotely for University of the Philippines Diliman via ACS Publications. Click here to access thru EZproxy