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Langmuir, ISSN 0743-7463, 08/2007, Volume 23, Issue 18, pp. 9320 - 9329
In this article, we report the functionalization of alkyne-terminated alkyl monolayers on Si(100) using “click” chemistry, specifically, the Cu(I)-catalyzed... 
ALKYL MONOLAYERS | THIN-FILMS | ORGANIC MONOLAYERS | SELF-ASSEMBLED MONOLAYERS | ELECTRON-TRANSFER | PROTEIN ADSORPTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | SILICON 111 | CHEMISTRY, PHYSICAL | CHEMISTRY, MULTIDISCIPLINARY | SI SURFACES | IMMOBILIZATION
Journal Article
Applied Surface Science, ISSN 0169-4332, 03/2019, Volume 471, pp. 566 - 586
Journal Article
ACS Applied Materials & Interfaces, ISSN 1944-8244, 08/2017, Volume 9, Issue 31, pp. 26107 - 26117
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 02/2019, Volume 123, Issue 5, pp. 2911 - 2921
Identifying and characterizing the atomic-scale interaction of methanol with oxidized Cu surfaces is of fundamental relevance to industrial reactions, such as... 
OXIDATION | NANOCLUSTERS | DEHYDROGENATION | DFT | PD 111 | MATERIALS SCIENCE, MULTIDISCIPLINARY | GAS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | STM | WATER
Journal Article
Langmuir, ISSN 0743-7463, 12/2017, Volume 33, Issue 51, pp. 14599 - 14607
H–Si­(111)-terminated surfaces were alkenylated via two routes: through a novel one-step gas-phase hydrosilylation reaction with short alkynes (C3 to C6) and... 
Laboratorium voor Organische chemie | Laboratory for Organic Chemistry | Organische Chemie | VLAG | Organic Chemistry | THERMAL-STABILITY | MONO LAYERS | PASSIVATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | SILICON 111 SURFACES | HYDROSILYLATION | CHEMISTRY, PHYSICAL | CHEMISTRY, MULTIDISCIPLINARY | FUNCTIONALIZATION | ORGANIC MONOLAYERS | SI-C BONDS | H-SI | NANOWIRES
Journal Article
Nano Letters, ISSN 1530-6984, 03/2019, Volume 19, Issue 3, pp. 1743 - 1748
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 07/2013, Volume 4, Issue 14, pp. 2256 - 2263
Density functional theory (DFT) calculations are used to identify correlations among reactivity, structural stability, cohesion, size, and morphology of small... 
Surfaces, Interfaces, Porous Materials, and Catalysis | 111 | Au clusters | CeO | Mars van Krevelen pathway | density functional theory | GOLD | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | VACANCY | NOBLE | OXYGEN | SITES | CEO2 | NUCLEATION | POINTS | CATALYSTS
Journal Article
Surface Science, ISSN 0039-6028, 10/2015, Volume 640, Issue C, pp. 104 - 111
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2012, Volume 116, Issue 12, pp. 7073 - 7082
The influence of water on the redox properties of ceria is pivotal to its widespread exploitation spanning a variety of applications. Ab initio simulation... 
DEFECT STRUCTURE | H2O | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | MECHANISMS | SIMULATION | NICKEL-OXIDE | CEO2 111 | HYDROGEN | REDUCTION | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE
Journal Article
Surface Science, ISSN 0039-6028, 02/2016, Volume 644, pp. 86 - 90
The realization of atomically flat side-surfaces, which are vertical planes on a substrate, would make an enormous contribution to a paradigm shift from... 
Three-dimensional (3D) | Side-surface | Si{111}7 × 7 | Reflection high-energy electron diffraction (RHEED) | Diffraction patterns | Flats | Spots | Images | Silicon substrates | Nanostructure | Substrates | Three dimensional
Journal Article
Electrochemistry Communications, ISSN 1388-2481, 07/2016, Volume 68, pp. 62 - 66
The thermodynamic character and dynamic behavior of vacancies in a passivated copper surface were investigated by calculations and experiments, and the data... 
Point Defect Model | Ab initio calculation | Copper | Diffusion coefficient | Copper vacancy | ELECTROCHEMISTRY | ELECTRONIC-PROPERTIES | AUSTENITIC STAINLESS-STEELS | CU2O 111 SURFACE | ADSORPTION | CU2O | DENSITY | FILMS | 1ST-PRINCIPLES | NICKEL | Copper products | Thermodynamics | Analysis | Corrosion and anti-corrosives
Journal Article
Catalysis Today, ISSN 0920-5861, 2011, Volume 164, Issue 1, pp. 9 - 15
Ceria plays an important role in catalysis, due to its ability to store and release oxygen depending on the condition present in the catalyst environment. To... 
Chemical reaction dynamics | Catalysts | Hydrogen | UA-QCMD | Ceria | COMPOSITE CATALYSTS | BEHAVIOR | CHEMISTRY, PHYSICAL | CEO2 111 | ENGINEERING, CHEMICAL | METHANE | CARBON-MONOXIDE | TOTAL OXIDATION | CHEMISTRY, APPLIED | DENSITY-FUNCTIONAL THEORY | MICROSCOPIC OBSERVATIONS | CEO2 SURFACES
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 05/2013, Volume 87, Issue 19
We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This technique allows one to automatically explore stable... 
CLEAN SURFACES | PHYSICS, CONDENSED MATTER | OXIDE 111 | FILMS | DIAMOND | CRYSTAL-STRUCTURE | ALGORITHM | TOTAL-ENERGY CALCULATIONS | MODEL | Physics - Materials Science
Journal Article
ACS Applied Materials & Interfaces, ISSN 1944-8244, 03/2015, Volume 7, Issue 11, pp. 6109 - 6117
Crystal facet engineering of semiconductors has been proven to be an effective strategy to increase photocatalytic performances. However, the mechanism... 
polar {111} surfaces | visible-light | charge separation | CoO octahedrons | photocatalytic activity | PERFORMANCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOCRYSTALS | ELECTRODES | SINGLE-CRYSTALLINE NANOSHEETS | NANOSCIENCE & NANOTECHNOLOGY | 001 FACETS | THERMAL-DECOMPOSITION | NANOPARTICLES | SUBSTRATE | MICROCRYSTALS | PHOTOREACTIVITY
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 11/2013, Volume 25, Issue 44, p. 445008
A set of effective chemical potentials (ECPs) are derived that connect energies of (Co, Fe, Ni, Zn)Fe2O4 spinels and oxides calculated at 0 K from density... 
THIN-FILMS | PHYSICS, CONDENSED MATTER | TRANSPORT-PROPERTIES | FUEL CRUD | PARTIAL MOLAL PROPERTIES | MAGNETITE | ADSORPTION | NICKEL-OXIDE | POLAR 111 SURFACE | ATOMISTIC SIMULATION | INITIO MOLECULAR-DYNAMICS
Journal Article
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