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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... 
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
Chemistry – A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, pp. 5124 - 5133
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2017, Volume 38, Issue 19, pp. 1661 - 1667
Experimentally characterized endohedral metallofullerenes are of current interest in expanding the range of viable fullerenic structures and their... 
main group | endohedral | DFT | carbon | fullerene
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 | ELECTROCHEMISTRY | SINGLE-CRYSTAL SURFACES | PLATINUM | ELECTROCATALYSTS | DIAGRAMS | CATHODE | ACID-SOLUTIONS | POINTS | ALLOY | WATER | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article
ChemPhysChem, ISSN 1439-4235, 08/2018, Volume 19, Issue 15, pp. 1846 - 1851
Exploring the versatility of atomically precise clusters is a relevant issue in the design of functional nanostructures. Superatomic clusters offer an ideal... 
gold | density functional calculations | nanoclusters | superatoms | computational chemistry | or physical chemistry | Inorganic chemistry | Chemical Sciences | Theoretical and
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a key component of the... 
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
Journal of Physical Chemistry C, ISSN 1932-7447, 2018, Volume 123, Issue 13, pp. 7810 - 7817
Results of photoelectron spectroscopy measurements and density functional theory complemented with correction scheme calculations on electron binding energy... 
ANIONS | ALUMINUM CLUSTERS | APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | ALLOY CLUSTERS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | METAL | PHOTOELECTRON-SPECTROSCOPY
Journal Article
Computational Materials Science, ISSN 0927-0256, 2003, Volume 28, Issue 2, pp. 259 - 273
To study solid materials on the atomic scale one often starts with an ideal crystal at zero temperature and calculates its electronic structure by means of... 
Electronic structure | WIEN2k | Density functional theory (DFT) | DENSITY | PLANE-WAVE METHOD | 1ST-PRINCIPLES | APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | electronic structure | density functional theory (DFT) | ELECTRIC-FIELD-GRADIENT | EXCHANGE
Journal Article
Dyes and Pigments, ISSN 0143-7208, 2010, Volume 84, Issue 1, pp. 36 - 53
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2018, Volume 14, Issue 2, pp. 710 - 725
Benchmarking is an every-day task in computational chemistry, yet making meaningful comparisons between different methods is nontrivial. Benchmark studies... 
CHARGE-TRANSFER CHARACTER | WAVE-FUNCTIONS | EXCITATION-ENERGIES | ELECTRONIC-TRANSITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | ABSORPTION-SPECTRA | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | POLARIZATION PROPAGATOR | TD-DFT
Journal Article
Chemical science, ISSN 2041-6520, 10/2015, Volume 6, Issue 10, pp. 5891 - 5903
The macrocyclic [Fe (L1)Cl ] ( , L1 = , '-dimethyl-2,11-diaza[3,3](2,6)pyridinophane) complex is an active catalyst for the oxidation of water to oxygen using... 
Journal Article