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chemistry, physical (15) 15
physics, condensed matter (10) 10
augmented-wave method (9) 9
adsorption (8) 8
initio molecular-dynamics (6) 6
materials science, multidisciplinary (6) 6
nanoscience & nanotechnology (6) 6
physics, atomic, molecular & chemical (6) 6
water (6) 6
atoms (5) 5
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chemistry, multidisciplinary (3) 3
condensed matter - materials science (3) 3
copper (3) 3
dissociation (3) 3
ice (3) 3
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0001 surface (2) 2
36 (2) 2
bonding (2) 2
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chains (2) 2
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oberflächenrekonstruktion (2) 2
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scanning tunneling microscope (2) 2
scanning tunneling microscopy (2) 2
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sea-salt (2) 2
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stickoxid (2) 2
surfaces (2) 2
transition (2) 2
tropospheric chemistry (2) 2
water-adsorption (2) 2
0001 face (1) 1
a: molecular structure, quantum chemistry, general theory (1) 1
ab-initio (1) 1
adatoms (1) 1
adsorbate-adsorbate repulsions (1) 1
ambient-temperatures (1) 1
angle-resolved ups (1) 1
atomic steps (1) 1
au (1) 1
banded structure (1) 1
bands (1) 1
beams (1) 1
biphenyl compounds - chemistry (1) 1
bombardment (1) 1
bridges (1) 1
c: surfaces, interfaces, catalysis (1) 1
carbon nanotubes (1) 1
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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 10/2007, Volume 76, Issue 15
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 10/2007, Volume 76, Issue 15
The system p(2x2)-Cs/Cu(111) reveals a manifold of surface localized electronic states, such as image states, quantum well states, and surface resonances. We... 
PHYSICS, CONDENSED MATTER | METAL-SURFACES | GENERALIZED GRADIENT APPROXIMATION
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2009, Volume 113, Issue 2, pp. 493 - 498
Density-functional calculations have been performed to investigate the adsorption of CO2 on defected graphite (0001) represented by a single graphene sheet.... 
A: Molecular Structure, Quantum Chemistry, General Theory | NEUTRON-IRRADIATED GRAPHITE | AUGMENTED-WAVE METHOD | 0001 SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | VACANCY | SIMULATION | FIELD-EMISSION PROPERTIES | DISSOCIATIVE ADSORPTION | CARBON-NANOTUBE BUNDLES | WATER | MOLECULES
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2007, Volume 111, Issue 49, pp. 18258 - 18263
We have performed density-functional calculations to investigate the adsorption of H2O on perfect and defected graphite (0001) represented by a single graphene... 
AUGMENTED-WAVE METHOD | MOLECULAR-DYNAMICS | 0001 SURFACE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ICE | SIMULATION | CARBON NANOTUBES | SEA-SALT | INTERSTELLAR | TROPOSPHERIC CHEMISTRY | PHOTOCHEMISTRY
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2017, Volume 121, Issue 3, pp. 1608 - 1617
The evolution of titanyl–phthalocyanine (TiOPc) thin films on Ag(111) has been investigated using IRAS (infrared absorption spectroscopy), SPA-LEED (low energy... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GRAPHITE | TITANYL PHTHALOCYANINE | MOLECULES | TITANYLPHTHALOCYANINE | FILMS | SPECTROSCOPY | NOBLE-METAL SURFACES | SCANNING-TUNNELING-MICROSCOPY | VANADYL PHTHALOCYANINE | SPECTRA
Journal Article
ACS NANO, ISSN 1936-0851, 04/2015, Volume 9, Issue 4, pp. 3572 - 3578
The motion of D2O monomers is investigated on a NaCl(100) bilayer on Ag(111) between 42.3 and 52.3 K by scanning tunneling microscopy. The diffusion distance... 
INTERFACE STATE | salt | MATERIALS SCIENCE, MULTIDISCIPLINARY | ENERGETICS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | water | STM | CHEMISTRY, MULTIDISCIPLINARY | scanning tunneling microsopcy | diffusion of adsorbates | density functional theory | SURFACES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 03/2016, Volume 18, Issue 14, pp. 9476 - 9483
In a recent study [M. Feng, et al., ACS Nano, 2011, 5, 8877], it was shown that CO molecules adsorbed on the quasi-one-dimensional O(2 1)/Cu(110) surface... 
Adsorption | Surface chemistry | Density functional theory | Dimers | Formations | Cleaning | Copper | Substrates
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 3/2016, Volume 18, Issue 14, pp. 9476 - 9483
In a recent study [M. Feng, et al. , ACS Nano , 2011, 5 , 8877], it was shown that CO molecules adsorbed on the quasi-one-dimensional O(2 × 1)/Cu(110) surface... 
CHEMISTRY, PHYSICAL | CLOSE-PACKED TRANSITION | NOBLE-METAL SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2/2013, Volume 15, Issue 9, pp. 3233 - 3242
Density functional theory calculations have been used to analyze the electronic and magnetic properties of ultrathin zigzag graphene nanoribbons (ZGNRs) with... 
SELF-ASSEMBLED MONOLAYERS | FORM | SIZE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SULFUR | CHEMICAL NANOLITHOGRAPHY | INITIO MOLECULAR-DYNAMICS | Gold | Ribbons | Graphene | Saturation | Electronics | Nanomaterials | Nanostructure | Sulfur
Journal Article
Surface Science, ISSN 0039-6028, 2003, Volume 532, pp. 166 - 172
The structure of water layers on the close-packed surface of graphite has been studied using electronic structure total energy computations. At all coverages,... 
Water | Chemisorption | Density functional calculations | Physical adsorption | Graphite | density functional calculations | chemisorption | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | INTERSTELLAR | CHEMISTRY, PHYSICAL | physical adsorption | TOTAL-ENERGY CALCULATIONS | ICE | graphite | water
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 04/2013, Volume 25, Issue 13, pp. 135003 - 10
The O(2 x 1)/Cu(110) surface reconstruction of the Cu(110) surface is induced by 0.5 ML of oxygen adsorption and is formed by Cu-O chains running along the... 
ANGLE-RESOLVED UPS | OXYGEN | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | RECONSTRUCTION | ADSORPTION | BANDS | INITIO MOLECULAR-DYNAMICS | ELECTRONIC-STRUCTURE | Electronic structure | Fermi surfaces | Condensed matter | Mathematical analysis | Banded structure | Surface chemistry | Chains | Copper
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2010, Volume 12, Issue 7, pp. 1578 - 1584
We have performed a density functional theory study of the possible layered geometries occurring after dehydrogenation of a self-assembled monolayer (SAM) of... 
AUGMENTED-WAVE METHOD | THIOLS | METALS | BEAMS | BRIDGES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SURFACE | CHEMISTRY, PHYSICAL | PACKING | EXCHANGE | CHEMICAL NANOLITHOGRAPHY | INITIO MOLECULAR-DYNAMICS | Gold - chemistry | Quantum Theory | Adsorption | Surface Properties | Sulfhydryl Compounds - chemistry | Biphenyl Compounds - chemistry | Hydrogenation | Electrons
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 03/2012, Volume 85, Issue 12
A minimal model based on density-functional theory is proposed and solved to explain the unusual chemisorption properties of carbon-monooxide (CO) molecules on... 
PHYSICS, CONDENSED MATTER | ATOMS | METAL-SURFACES | ADATOMS | ELECTRONIC-STRUCTURE
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2010, Volume 82, Issue 12
Density functional theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | CLUSTERS | SPECTROSCOPY | DISSOCIATION | AB-INITIO | LIQUID WATER | METAL-SURFACES | HYDROGEN-BOND NETWORKS | INITIO MOLECULAR-DYNAMICS
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 10/2008, Volume 78, Issue 15
Using density-functional theory we found that, depending on coverage, coadsorbed oxygen can act both as a promoter and as an inhibitor of the dissociation of... 
SURFACE | PHYSICS, CONDENSED MATTER | SCANNING-TUNNELING-MICROSCOPY | COVERAGE
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2007, Volume 76, Issue 20
We present a combined theoretical and experimental study of water adsorption on Ru(0001) precovered with 0.25 ML (monolayer) of oxygen forming a (2x2)... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | SCANNING TUNNELING MICROSCOPE | MOLECULAR-DYNAMICS | H2O
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 12/2006, Volume 110, Issue 48, pp. 24559 - 24564
At low coverage and temperature the water−surface interaction determines the adsorption geometry of the water molecule on the NaCl(100) surface. However, at... 
SALT | AUGMENTED-WAVE METHOD | INTERFACE | SURFACE | NACL | CHEMISTRY | CHEMISTRY, PHYSICAL | POTENTIALS | MOLECULAR-DYNAMICS SIMULATION
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2010, Volume 82, Issue 7
Low-temperature scanning tunneling microscopy and density-functional theory (DFT) were used to study the adsorption of water on a Ru(0001) surface covered with... 
AUGMENTED-WAVE METHOD | LEED-IV | PHYSICS, CONDENSED MATTER | ENERGY | COADSORPTION | DISSOCIATION | ATOMS | ADSORPTION | INITIO MOLECULAR-DYNAMICS | HONEYCOMB STRUCTURES | 36 | HEATING | ENERGY ACCOUNTING | PERIODICITY | OXYGEN | HYDROGEN | DESORPTION | FUNCTIONALS | SCANNING TUNNELING MICROSCOPY | WATER
Journal Article
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