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Chemistry : a European journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, pp. 5124 - 5133
The performance of relativistic density functional theory (DFT) methods has been investigated for the calculation of the recently measured hyperfine coupling constants of hexafluorido complexes [ReF6]2− and [IrF6]2... 
density functional calculations | magnetic properties | EPR spectroscopy | electronic structure | hyperfine coupling constants | Density functionals | Specific gravity | Analysis | Magnetic properties | Mathematical analysis | Correlation analysis | Relativistic theory | Relativism | Density functional theory | Constants | Coupling | Methods | Relativistic effects | Full Paper | Full Papers
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
Journal of chemical theory and computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, pp. 1412 - 1432
The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential... 
ACCURATE | DESIGN | CONTINUUM SOLVATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | ELECTROSTATICS | MOLECULAR-DYNAMICS SIMULATIONS | DENSITY-FUNCTIONAL THEORY | ITERATIVE MINIMIZATION | DFT CALCULATIONS | EQUATION
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 2016, Volume 287, pp. 448 - 455
The graphene oxides (GOs) have been studied extensively in multidisciplinary areas owing to their excellent physicochemical properties. The high theoretical... 
DFT calculation | U(VI) | Graphene oxides | Surface complexation | AQUEOUS-SOLUTIONS | NANOSHEETS | GRAPHITE OXIDE | DENSITY-FUNCTIONAL THERMOCHEMISTRY | ADSORPTION | CARBON NANOTUBES | EXAFS | ENGINEERING, CHEMICAL | URANIUM(VI) | REMOVAL | ENGINEERING, ENVIRONMENTAL | EFFICIENT ENRICHMENT | Graphene | Oxides | Graphite
Journal Article
Dyes and pigments, ISSN 0143-7208, 2010, Volume 84, Issue 1, pp. 36 - 53
Journal Article
Chemical Society reviews, ISSN 1460-4744, 2013, Volume 42, Issue 3, pp. 845 - 856
Journal Article
Computational materials science, ISSN 0927-0256, 2003, Volume 28, Issue 2, pp. 259 - 273
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 | ACTIVATION | HYDROGENATION | CHEMISTRY, PHYSICAL | ADSORPTION | ENGINEERING, CHEMICAL | DISSOCIATION | NICKEL | CARBON-MONOXIDE | FLAT | FISCHER-TROPSCH SYNTHESIS | CHEMISTRY, APPLIED | COBALT | Specific gravity
Journal Article
Sensors and actuators. B, Chemical, ISSN 0925-4005, 12/2015, Volume 220, pp. 641 - 651
•We theoretically studied the interaction of the SO2, NH3, H2O, CO, CH4 and CO2 with 3PPy.•The geometrical as well as the electronic structures of 3PPy before... 
B3LYP | Ab-initio | Gas sensor | DFT | Polypyrrole | ELECTROCHEMISTRY | CHEMISTRY, ANALYTICAL | INSTRUMENTS & INSTRUMENTATION | POLYANILINE | ADSORPTION | Sensors | Mathematical analysis | Carbon dioxide | Spices | Molecular orbitals | Polypyrroles | Spectra | Carbon monoxide | Gas sensors
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 2017, Volume 310, pp. 292 - 299
[Display omitted] •Sulfonated graphene oxide (SGO) was synthesized successfully.•The SGO had high sorption capacity of U(VI) at ultralow pH.•The interaction of... 
Interaction mechanism | DFT calculation | U(VI) | Sulfonated graphene oxide | AQUEOUS-SOLUTIONS | EXAFS TECHNIQUES | DENSITY-FUNCTIONAL THERMOCHEMISTRY | EXFOLIATED GRAPHITE OXIDE | ENGINEERING, CHEMICAL | URANYL ADSORPTION | SULFATED GRAPHENE | ENGINEERING, ENVIRONMENTAL | BACILLUS-SUBTILIS | NANOSCALE ZEROVALENT IRON | MODELING TECHNIQUES | DOPED GRAPHENE | Graphene | Analysis | Graphite
Journal Article
CrystEngComm, ISSN 1466-8033, 2018, Volume 20, Issue 20, pp. 2812 - 2821
We report the synthesis and X-ray characterization of four new Pb( ) complexes of nicotinoylhydrazone and picolinoylhydrazone-based ligands and three different... 
Surface analysis (chemical) | Nitrogen | Crystallography | Molecular chains | Sums | Single crystals | Covalence | Mathematical analysis | Lead | Ligands | Dimers | Assemblies | Crystal structure
Journal Article