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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
2006, Condensed matter physics, nanoscience and mesoscopic physics, ISBN 0521815916, Volume 9780521815918, xxii, 348
.... It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods... 
Density functionals | Condensed matter | Computer simulation | Hartree-Fock approximation
Book
Electrochimica acta, ISSN 0013-4686, 11/2010, 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 | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article
Journal of catalysis, ISSN 0021-9517, 01/2016, Volume 333, pp. 217 - 226
... functional theory based calculations. The kinetic Monte Carlo simulations were carried out at different partial pressures and temperatures... 
Simulations | Mechanisms | Copper surface | Kinetic Monte Carlo | Associative | Microkinetic model | Carboxyl | Redox | Density functional theory | Water gas shift reaction | Engineering | Physical Sciences | Engineering, Chemical | Chemistry | Technology | Chemistry, Physical | Science & Technology | Density functionals | Monte Carlo method | Specific gravity
Journal Article
Catalysis today, ISSN 0920-5861, 10/2013, Volume 215, pp. 36 - 42
.... Density functional theory (DFT) calculations have been carried out to investigate the structural sensitivity of the elementary processes in CO methanation at low coverage... 
Rate limiting step | Methanation | DFT | Structure sensitivity | CO activation | Engineering | Physical Sciences | Engineering, Chemical | Chemistry | Technology | Chemistry, Applied | Chemistry, Physical | Science & Technology | Specific gravity
Journal Article
Computational materials science, ISSN 0927-0256, 06/2011, Volume 50, Issue 8, pp. 2295 - 2310
.... ► We analyze systematic errors in ternary formation enthalpies calculated with GGA. The use of high-throughput density functional theory (DFT... 
GGA | High-throughput computation | Density functional theory | Formation enthalpies | Materials screening | Materials Science | Technology | Materials Science, Multidisciplinary | Science & Technology | Correlation | Approximation | Computation | Mathematical analysis | Infrastructure | Data processing | Materials science
Journal Article
Dalton transactions : an international journal of inorganic chemistry, ISSN 1477-9226, 01/2015, Volume 44, Issue 4, pp. 1503 - 1515
Density functional theory (DFT) results on the geometry, energies and charges of selected Rh-beta-diketonato reactants, products and transition states are discussed... 
Physical Sciences | Chemistry, Inorganic & Nuclear | Chemistry | Science & Technology | Energy use | Mathematical analysis | Electronics | Grounds | Density functional theory | Ligands | Orientation | Isomers
Journal Article
Chemical Society reviews, ISSN 1460-4744, 2013, Volume 42, Issue 3, pp. 845 - 856
Journal Article