X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (6) 6
pseudopotentials (6) 6
austausch (4) 4
dichtefunktionaltheorie (4) 4
nanoparticles (4) 4
physics, atomic, molecular & chemical (4) 4
sauerstoff (4) 4
stöchiometrie (4) 4
zerstückelung (4) 4
clusters (3) 3
density functional theory (3) 3
grundzustand (3) 3
magnetisches moment (3) 3
oxid (3) 3
reactivity (3) 3
stoichiometry (3) 3
analysis (2) 2
cations (2) 2
cobalt-oxide (2) 2
cobaltoxid (2) 2
comminution (2) 2
density functionals (2) 2
dft calculations (2) 2
dissociation (2) 2
dissoziation (2) 2
eigentum (2) 2
engineered nanomaterials (2) 2
evaporation (2) 2
flugzeit (2) 2
fragment (2) 2
fragmentation (2) 2
gas-phase (2) 2
ionenbeweglichkeit (2) 2
ionization (2) 2
isomer (2) 2
laser (2) 2
lasers (2) 2
light (2) 2
magnetic properties (2) 2
mass-spectrometry (2) 2
massenmessung (2) 2
massenspektrometrie (2) 2
massenspektroskopie (2) 2
mathematical analysis (2) 2
mobility mass-spectrometry (2) 2
nickel (2) 2
nickeloxid (2) 2
o-ring (2) 2
organic chemistry (2) 2
oxidation (2) 2
oxide (2) 2
oxides (2) 2
oxygen (2) 2
photodissociation (2) 2
photodissoziation (2) 2
separating (2) 2
separation (2) 2
structure (2) 2
teoría del funcional de densidad (2) 2
theoretische untersuchung (2) 2
time-of-flight (2) 2
verdunstung (2) 2
adiabatic flow (1) 1
agcu (1) 1
agni (1) 1
almacenamiento de hidrógeno (1) 1
atomic structure (1) 1
atomic/molecular structure and spectra (1) 1
baugruppe (1) 1
beta decay (1) 1
bindungsenergie (1) 1
channels (1) 1
charge transfer (1) 1
chemical composition (1) 1
chemistry (1) 1
couplings (1) 1
density (1) 1
density-functional-theory (1) 1
dft (1) 1
dft-berechnung (1) 1
dichte-funktional-theorie (1) 1
electrochemistry (1) 1
electron capture (1) 1
electron localization (1) 1
electron spin (1) 1
electronic properties (1) 1
electronic structure (1) 1
electronic, and energetic properties (1) 1
electronic-properties (1) 1
elektroneneinfang (1) 1
elektronenkonfiguration (1) 1
elektronische struktur (1) 1
energetic properties (1) 1
energy & fuels (1) 1
estructura electrónica (1) 1
ferromagnetikum (1) 1
ferromagnetism (1) 1
gas sensors (1) 1
generalized gradient approximation (1) 1
geometrischer parameter (1) 1
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 08/2018, Volume 119, pp. 175 - 182
We studied the structural, energetics, and electronic properties of free-standing (TiO ) nano-wires with different cross sections. The DFT SIESTA code is used... 
Transition-metal clusters | Oxides | Structure | DFT calculations | Electronic, and energetic properties
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 12/2019, Volume 135, p. 109107
We report the structural, energetics, and electronic properties of free-standing binary clusters (TiO ) with substitutional metallic and non-metallic... 
Electronic properties | Impurities | Structure | Energetic properties | DFT calculations
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 08/2018, Volume 119, p. 175
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.jpcs.2018.03.043 We... 
Analysis | Density functionals | Oxides | Investigations | Nanotechnology
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 01/2019, Volume 44, Issue 2, pp. 1021 - 1033
We performed standard and van der Waals-corrected density functional theory calculations to investigate the hydrogen storage capacity of a phase of borophene... 
Quantum chemical topology analysis | Van der Waals-corrected DFT | Hydrogen storage on Li-decorated borophene | ELECTROCHEMISTRY | ENERGY & FUELS | CHEMISTRY, PHYSICAL | ELECTRON LOCALIZATION
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2017, Volume 19, Issue 4, pp. 3366 - 3383
We report a comprehensive theoretical study of the structural and electronic properties of neutral and charged nickel oxide clusters, NinOm0/ plus or minus (n... 
Nickel oxides | Couplings | Mathematical analysis | Ionic mobility | Clusters | Nickel | Photodissociation | Mass spectrometry
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 04/2014, Volume 118, Issue 16, pp. 2976 - 2983
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 03/2019, Volume 474, pp. 551 - 562
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 4, pp. 3366 - 3383
We report a comprehensive theoretical study of the structural and electronic properties of neutral and charged nickel oxide clusters, Ni(n)O(m)0/+/- (n = 3-8... 
ENGINEERED NANOMATERIALS | OXIDATION | NANOPARTICLES | PSEUDOPOTENTIALS | LIGHT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 09/2014, Volume 16, Issue 39, pp. 21732 - 21741
The favorable stoichiometry of Co sub()n sub()m super(+)clusters has been recently determined by means of multiphoton dissociation of oxide cluster beams... 
Stoichiometry | Oxygen atoms | Mathematical analysis | Clusters | Density | Channels | Magnetic properties | Fragmentation
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2014, Volume 16, Issue 39, pp. 21732 - 21741
The favorable stoichiometry of Co n O m + clusters has been recently determined by means of multiphoton dissociation of oxide cluster beams coming from laser... 
PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | REACTIVITY | CHEMISTRY, PHYSICAL | MOBILITY MASS-SPECTROMETRY | CATIONS
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2018, Volume 137, Issue 4, pp. 1 - 17
Journal Article
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.