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2009, 1. Aufl., ISBN 9780470373170, xii, 238
Demonstrates how anyone in math, science, and engineering can master DFT calculationsDensity functional theory (DFT... 
Quantum chemistry | Density functionals | Mathematical physics | Condensed Matter | Physics | SCIENCE
Book
The Journal of chemical physics, ISSN 1089-7690, 2012, Volume 136, Issue 15, pp. 150901 - 150901-9
Journal Article
Science (American Association for the Advancement of Science), ISSN 1095-9203, 2017, Volume 355, Issue 6320, pp. 49 - 52
The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution... 
PARAMETRIZATION | APPROXIMATIONS | THERMOCHEMISTRY | MULTIDISCIPLINARY SCIENCES | EXCHANGE-CORRELATION FUNCTIONALS | Density functionals | Usage | Methods | Chemical research | Density functional theory | Fittings | Accuracy | Theorems | Functionals | Mathematical analysis | Electron density | Density
Journal Article
Applied surface science, ISSN 0169-4332, 2019, Volume 465, pp. 172 - 179
... (H2S, SO2, SOF2, and SO2F2). Due to the affluent active d electronic of Pd transition metal, the density functional theory has been used to analyze the adsorption properties of Pd(1 1 1... 
Surface adsorption | SF6 decomposition components | Pd(1 1 1) adsorbent | DFT calculations | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | Pd adsorbent | CHEMISTRY, PHYSICAL | MATERIALS SCIENCE, COATINGS & FILMS | SURFACES
Journal Article
International journal of quantum chemistry, ISSN 0020-7608, 2012, Volume 112, Issue 23, pp. 3661 - 3684
Journal Article
Annual review of physical chemistry, ISSN 1545-1593, 2012, Volume 63, Issue 1, pp. 287 - 323
Journal Article
Corrosion science, ISSN 0010-938X, 2015, Volume 99, pp. 1 - 30
Journal Article
Journal of catalysis, ISSN 0021-9517, 2019, Volume 373, pp. 322 - 335
Journal Article
Electrochimica acta, ISSN 0013-4686, 2010, Volume 55, Issue 27, pp. 7975 - 7981
We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations... 
Reaction mechanism | Oxygen reduction reaction | DFT | ELECTROLYSIS | DIAGRAMS | ELECTROCHEMISTRY | PHASE | Pt | SINGLE-CRYSTAL SURFACES | PLATINUM | ALLOY | WATER | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article