X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (51) 51
materials science, multidisciplinary (46) 46
adsorption (44) 44
nanoscience & nanotechnology (41) 41
physics, atomic, molecular & chemical (31) 31
chemistry, multidisciplinary (27) 27
metal-organic frameworks (21) 21
physics, condensed matter (20) 20
carbon nanotubes (18) 18
physics, applied (17) 17
basis-sets (16) 16
hydrogen (15) 15
hydrogen storage (14) 14
clusters (13) 13
nanotubes (13) 13
computer simulation (12) 12
storage (12) 12
design (11) 11
ab-initio (10) 10
atoms (10) 10
carbon (10) 10
energy (10) 10
analysis (9) 9
approximation (9) 9
index medicus (8) 8
molecular simulation (8) 8
walled carbon nanotubes (8) 8
chemical properties (7) 7
chemistry (7) 7
gaussian-basis sets (7) 7
hydrogen - chemistry (7) 7
models, chemical (7) 7
monte carlo method (7) 7
carbon dioxide (6) 6
graphite (6) 6
h-2 storage (6) 6
monte-carlo-simulation (6) 6
nanostructure (6) 6
particle size (6) 6
physisorption (6) 6
porosity (6) 6
separation (6) 6
activated carbon (5) 5
binding (5) 5
binding molecular-dynamics (5) 5
capture (5) 5
chemistry, inorganic & nuclear (5) 5
models, molecular (5) 5
mofs (5) 5
molecular-hydrogen (5) 5
nanostructures - chemistry (5) 5
nanotechnology (5) 5
ropes (5) 5
silicon (5) 5
spectroscopy (5) 5
speicherkapazität (5) 5
stability (5) 5
benzene (4) 4
bindungsenergie (4) 4
c-6 (4) 4
chemistry, organic (4) 4
complexes (4) 4
computer-simulation (4) 4
correlated molecular calculations (4) 4
covalent organic frameworks (4) 4
density (4) 4
density-functional theory (4) 4
force-field (4) 4
functional-group (4) 4
functionalization (4) 4
funktionelle gruppe (4) 4
gas-adsorption (4) 4
gas-phase (4) 4
hydrogen - isolation & purification (4) 4
lithium (4) 4
metal-organic-framework (4) 4
methane (4) 4
monte-carlo simulations (4) 4
organic frameworks (4) 4
porous materials (4) 4
research (4) 4
simulation (4) 4
simulations (4) 4
spectra (4) 4
temperature (4) 4
thermodynamics (4) 4
wasserstoffspeicherung (4) 4
ab initio (3) 3
ab initio calculations (3) 3
ab-initio-berechnung (3) 3
adsorption-isotherm (3) 3
adsorptionsisotherme (3) 3
argon (3) 3
atomic properties (3) 3
atoms li (3) 3
benzol (3) 3
binding-energy (3) 3
boron-nitride nanotubes (3) 3
bundles (3) 3
c: energy conversion and storage (3) 3
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


by Aalseth, C E and Acerbi, F and Agnes, P and Albuquerque, I F. M and Alexander, T and Alici, A and Alton, A K and Antonioli, P and Arcelli, S and Ardito, R and Arnquist, I J and Asner, D M and Ave, M and Back, H O and Barrado Olmedo, A I and Batignani, G and Bertoldo, E and Bettarini, S and Bisogni, M G and Bocci, V and Bondar, A and Bonfini, G and Bonivento, W and Bossa, M and Bottino, B and Boulay, M and Bunker, R and Bussino, S and Buzulutskov, A and Cadeddu, M and Cadoni, M and Caminata, A and Canci, N and Candela, A and Cantini, C and Caravati, M and Cariello, M and Carlini, M and Carpinelli, M and Castellani, A and Catalanotti, S and Cataudella, V and Cavalcante, P and Cavuoti, S and Cereseto, R and Chepurnov, A and Cicalò, C and Cifarelli, L and Citterio, M and Cocco, A G and Colocci, M and Corgiolu, S and Covone, G and Crivelli, P and D’Antone, I and D’Incecco, M and D’Urso, D and Da Rocha Rolo, M D and Daniel, M and Davini, S and de Candia, A and De Cecco, S and De Deo, M and De Filippis, G and De Guido, G and De Rosa, G and Dellacasa, G and Della Valle, M and Demontis, P and Derbin, A and Devoto, A and Di Eusanio, F and Di Pietro, G and Dionisi, C and Dolgov, A and Dormia, I and Dussoni, S and Empl, A and Fernandez Diaz, M and Ferri, A and Filip, C and Fiorillo, G and Fomenko, K and Franco, D and Froudakis, G E and Gabriele, F and Gabrieli, A and Galbiati, C and Garcia Abia, P and Gendotti, A and Ghisi, A and Giagu, S and Giampa, P and Gibertoni, G and Giganti, C and Giorgi, M A and Giovanetti, G K and Gligan, M L and Gola, A and Gorchakov, O and ... and Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States) and Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
The European Physical Journal Plus, ISSN 2190-5444, 3/2018, Volume 133, Issue 3, pp. 1 - 129
Journal Article
Nano Letters, ISSN 1530-6984, 10/2008, Volume 8, Issue 10, pp. 3166 - 3170
A multiscale theoretical approach was used to investigate hydrogen storage in a novel three-dimensional carbon nanostructure. This novel nanoporous material... 
PHYSISORPTION | ENERGY | APPROXIMATION | MOLECULAR-HYDROGEN | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | WALLED CARBON NANOTUBES | CHEMISTRY, MULTIDISCIPLINARY | DENSITY | ATOMS LI | INTERCALATED GRAPHITE | GAUSSIAN-BASIS SETS
Journal Article
NANO LETTERS, ISSN 1530-6984, 06/2008, Volume 8, Issue 6, pp. 1572 - 1576
A combination of quantum and classical calculations have been performed in order to investigate hydrogen storage in metal-organic frameworks (MOFs) modified by... 
DIHYDROGEN | MATERIALS SCIENCE, MULTIDISCIPLINARY | SITES | CATENATION | SURFACE | NANOSCIENCE & NANOTECHNOLOGY | MONTE-CARLO-SIMULATION | ADSORPTION | BINDING | CHEMISTRY, MULTIDISCIPLINARY | SATURATION | FRAMEWORKS
Journal Article
Materials Today, ISSN 1369-7021, 07/2011, Volume 14, Issue 7-8, pp. 324 - 328
Over the last several years, a significant share of the scientific community has focused its attention on the hydrogen storage problem. Since 1997, when carbon... 
COVALENT ORGANIC FRAMEWORKS | ROOM-TEMPERATURE | BORON-NITRIDE NANOTUBES | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | PILLARED GRAPHENE | ADSORPTION | SIMULATION | SILICON-CARBIDE NANOTUBES | DOPED CARBON NANOTUBES | NANOSCROLLS | Analysis | Nanotubes | Hydrogen storage | Nanocomposites | Carbon nanotubes | Nanomaterials | Nanostructure | Carbon | Guidelines
Journal Article
Nano Letters, ISSN 1530-6984, 07/2007, Volume 7, Issue 7, pp. 1893 - 1897
A multiscale theoretical approach was used for the investigation of hydrogen storage in the recently synthesized carbon nanoscrolls. First, ab initio... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOTUBES | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | Nanostructures - chemistry | Hydrogen - pharmacokinetics | Adsorption | Hydrogen - chemistry | Carbon - chemistry | Nanotechnology
Journal Article
Journal Article
Nano Letters, ISSN 1530-6984, 10/2001, Volume 1, Issue 10, pp. 531 - 533
A mixed quantum mechanics/molecular mechanics (QM/MM) model is used for investigating the nature of molecular hydrogen adsorption in pure and... 
STORAGE | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | MONTE-CARLO SIMULATIONS | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 08/2009, Volume 113, Issue 33, pp. 14908 - 14915
The mechanism of hydrogen storage by atomic hydrogen spillover on a Pt-doped graphite (0001) surface was studied by means of density functional theory. The... 
C: Surfaces, Interfaces, Catalysis | STORAGE | ENERGY | CHEMISORPTION | APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | ATOMS | NANOSCIENCE & NANOTECHNOLOGY | BASIS-SETS | ADSORPTION | CLUSTER | CARBON NANOTUBES
Journal Article
Chemical Communications, ISSN 1359-7345, 07/2011, Volume 47, Issue 28, pp. 7933 - 7943
In this feature article, the atomic-scale understanding of the hydrogen spillover mechanism for hydrogen storage in metal-doped carbon materials and... 
DESORPTION | CHEMISORPTION | METAL-ORGANIC FRAMEWORKS | QUANTUM | GAS-PHASE | H-ATOMS | GRAPHITE SURFACE | CATALYST | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | CARBON NANOTUBES
Journal Article
SCIENTIFIC REPORTS, ISSN 2045-2322, 09/2019, Volume 9, Issue 1, pp. 1 - 8
The structural and electronic properties of molecularly pillared graphene sheets were explored by performing Density Functional based Tight Binding... 
OXIDE-FRAMEWORK | TRANSPORT | MEMBRANE | MULTIDISCIPLINARY SCIENCES | DYNAMICS | PILLARED-GRAPHENE | TIGHT-BINDING | SIMULATIONS | THERMAL-CONDUCTIVITY | GAS SEPARATION | WATER | Conduction | Graphene | Chemical composition
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/2009, Volume 131, Issue 42, pp. 15133 - 15135
DFT modeling was used to understand the role of epoxide (C−O−C) and hydroxyl (C−OH) functional groups on the spillover mechanism for hydrogen storage on... 
CHEMISTRY, MULTIDISCIPLINARY | Usage | Hydrogen | Analysis | Epoxy compounds | Graphite | Density functionals | Atomic properties | Oxidation-reduction reaction | Chemical properties | Structure
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 12/2009, Volume 113, Issue 50, pp. 21253 - 21257
To enhance the hydrogen storage ability of covalent-organic framework materials (COFs), we have Studied the insertion of lithium alkoxide groups in these... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | NETWORKS | MICROPOROUS POLYMER | ADSORPTION | H-2 STORAGE | HIGH-SURFACE-AREA | CONJUGATED POLYMERS | CRYSTALLINE | BINDING | POTENTIAL ADSORBENTS | RETICULAR SYNTHESIS
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 05/2008, Volume 112, Issue 18, pp. 7290 - 7294
By means of Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) computational techniques, the effect of Li doping on the hydrogen storage... 
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2008, Volume 112, Issue 24, pp. 9095 - 9098
A multiscale theoretical approach is used for the investigation of hydrogen storage in three-dimensional covalent organic frameworks (3D-COFs). First, ab... 
C: Energy Conversion and Storage | GASES | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOTUBES | NANOSCIENCE & NANOTECHNOLOGY | BASIS-SETS | ADSORPTION
Journal Article
Chemical Communications, ISSN 1359-7345, 2016, Volume 52, Issue 69, pp. 10559 - 10562
A novel NbO-type MOF is reported based on a palladated organic linker, showing a remarkable gravimetric and volumetric CO2 uptake, reaching 201.8 cm(3) g(-1)... 
FUNCTIONALIZATION | STORAGE | HIGH H-2 ADSORPTION | SORPTION | CHEMISTRY | SEPARATION | ORGANIC FRAMEWORKS | CAPTURE | SELECTIVITY | MOIETIES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 01/2014, Volume 53, Issue 2, pp. 679 - 681
The sulfone-functionalized Zr- and Hf-UiO-67 metal–organic frameworks with hierarchical mesopores were successfully synthesized using the ligand 4,4′-dibenzoic... 
POROUS MATERIALS | STORAGE | METAL-ORGANIC FRAMEWORKS | GAS-ADSORPTION | STABILITY | INCREASE | UIO-66 | SEPARATION | CAPTURE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Chemical Communications, ISSN 1359-7345, 2010, Volume 46, Issue 19, pp. 3292 - 3294
The synthesis and spectral pro. le of a "turn-on" fluorescent sensor selective for Hg2+ ions in aqueous media is described. 
ENERGY | BASIS-SETS | TOXICOLOGY | APPROXIMATION | CHEMISTRY, MULTIDISCIPLINARY | Fluorescent Dyes - chemical synthesis | Fluorescent Dyes - chemistry | Mercury - analysis | Models, Chemical | Computer Simulation | Ions - analysis | Water - chemistry | Coumarins - chemistry
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2017, Volume 685, pp. 114 - 118
With the goal in mind of developing new and much-improved drug anchoring regimes, we strategically modified the organic linker of IRMOF-16 by introducing... 
Drug delivery | IRMOF-16 | Gemcitabine | DFT calculations | GCMC simulations | Metal Organic Frameworks | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | BASIS-SETS | Drugs | Monte Carlo method | Drug delivery systems | Vehicles
Journal Article
No results were found for your search.

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