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Science, ISSN 0036-8075, 2016, Volume 351, Issue 6280, pp. 1415 - U81
Journal Article
Nano Energy, ISSN 2211-2855, 07/2016, Volume 25, pp. 203 - 210
Journal Article
Chemical Communications, ISSN 1359-7345, 2/2013, Volume 49, Issue 25, pp. 2539 - 2541
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. We find that at low overpotentials... 
Reaction mechanism | Oxygen reduction reaction | DFT | ELECTROLYSIS | DIAGRAMS | ELECTROCHEMISTRY | PHASE | SINGLE-CRYSTAL SURFACES | PLATINUM | ALLOY | WATER | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article
Applied Catalysis B: Environmental, ISSN 0926-3373, 12/2016, Volume 198, pp. 295 - 302
The active sites for metal-free carbocatalysis in environmental remediation are intricate compared to those for traditional metal-based catalysis. In this... 
Carbon spheres | Catalytic oxidation | DFT | Active sites | Sulfate radicals | REDUCED GRAPHENE OXIDE | CHEMISTRY, PHYSICAL | AQUEOUS-SOLUTION | ENGINEERING, CHEMICAL | ORGANIC POLLUTANTS | FACILE SYNTHESIS | ENGINEERING, ENVIRONMENTAL | RATE CONSTANTS | CATALYTIC-OXIDATION | DEGRADATION | METAL-FREE CARBON | DOPED GRAPHENE | Density functionals | Refining | Petroleum
Journal Article
Chemistry of Materials, ISSN 0897-4756, 06/2011, Volume 23, Issue 11, pp. 2979 - 2986
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 04/2017, Volume 8, Issue 7, pp. 1449 - 1457
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 12/2011, Volume 14, Issue 1, pp. 257 - 261
The electronic structures and band gaps of silicene (the Si analogue of graphene) adsorbed with halogen elements are studied using the density functional... 
Approximation | Graphene | Mathematical analysis | Halogens | Density functional theory | Bonding | Density | Energy gaps (solid state)
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2008, Volume 78, Issue 8
First-principles calculations of magnetic and, to a lesser extent, electronic properties of the LaFeAsO-based superconductors show substantial apparent... 
ORDER | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | SUPERCONDUCTIVITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | LANTHANUM OXIDES | DENSITY FUNCTIONAL METHOD | ARSENIC OXIDES | MAGNETIC MOMENTS | MATERIALS SCIENCE | INTERACTION RANGE | IRON OXIDES | PNICTIDES | GROUND STATES | SUPERCONDUCTORS
Journal Article
Dalton Transactions, ISSN 1477-9226, 12/2014, 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... 
Energy use | Mathematical analysis | Electronics | Grounds | Density functional theory | Ligands | Orientation | Isomers
Journal Article
Scripta Materialia, ISSN 1359-6462, 09/2018, Volume 154, pp. 134 - 138
Journal Article