X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemical sciences (117) 117
or physical chemistry (102) 102
theoretical and (102) 102
material chemistry (97) 97
chemistry, physical (66) 66
[chim.theo]chemical sciences/theoretical and/or physical chemistry (60) 60
[chim.mate]chemical sciences/material chemistry (58) 58
adsorption (55) 55
[chim]chemical sciences (47) 47
metal-organic frameworks (42) 42
materials science, multidisciplinary (37) 37
physics, atomic, molecular & chemical (37) 37
chemistry, multidisciplinary (32) 32
thermodynamics (26) 26
condensed matter - materials science (23) 23
pressure (21) 21
nanoscience & nanotechnology (20) 20
stability (18) 18
crystals (17) 17
separation (17) 17
zeolites (17) 17
molecular dynamics (16) 16
mil-53 (15) 15
model (15) 15
physics (15) 15
flexibility (14) 14
metal-organic framework (14) 14
organisches gerüst (14) 14
molecular simulation (13) 13
porosity (13) 13
force-field (12) 12
mechanical properties (12) 12
physics - materials science (12) 12
density (11) 11
physics - chemical physics (11) 11
simulation (11) 11
structural transition (11) 11
chemistry, inorganic & nuclear (10) 10
gas-adsorption (10) 10
materials science (10) 10
mathematical analysis (10) 10
molecular-dynamics (10) 10
simulations (10) 10
topology (10) 10
water (10) 10
[ chim.theo ] chemical sciences/theoretical and/or physical chemistry (9) 9
ab-initio (9) 9
chemical properties (9) 9
co2 (9) 9
computer simulation (9) 9
condensed matter (9) 9
crystal (9) 9
molecular-dynamics simulations (9) 9
solids (9) 9
structural transitions (9) 9
diffusion (8) 8
index medicus (8) 8
metal-organic-framework (8) 8
metall-organisches gerüst (8) 8
organic-frameworks (8) 8
analysis (7) 7
breathing (7) 7
breathing transitions (7) 7
carbon-dioxide (7) 7
chemical physics (7) 7
chemistry (7) 7
co2 adsorption (7) 7
crystallography (7) 7
dynamics (7) 7
mechanism (7) 7
multidisciplinary sciences (7) 7
nanoporous materials (7) 7
porous materials (7) 7
research (7) 7
röntgendiffraktion (7) 7
zeolitic imidazolate frameworks (7) 7
condensed matter - statistical mechanics (6) 6
crystal structure (6) 6
deformation (6) 6
density functional theory (6) 6
diffraction (6) 6
fluids (6) 6
metals (6) 6
metal–organic frameworks (6) 6
methane (6) 6
monte carlo method (6) 6
porous coordination-polymer (6) 6
x-ray-diffraction (6) 6
behavior (5) 5
compressibility (5) 5
computational chemistry (5) 5
crystal-structure (5) 5
design (5) 5
dichtefunktionaltheorie (5) 5
fluid dynamics (5) 5
glasses (5) 5
ligands (5) 5
mixtures (5) 5
monte-carlo simulations (5) 5
negative thermal-expansion (5) 5
more...
Library Location Library Location
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Chemistry of Materials, ISSN 0897-4756, 01/2017, Volume 29, Issue 1, pp. 199 - 212
We present here the computational chemistry methods our group uses to investigate the physical and chemical properties of nanoporous materials and adsorbed... 
POROUS MATERIALS | MOLECULAR-DYNAMICS | METAL-ORGANIC FRAMEWORKS | MECHANISM | STRUCTURE CHARACTERIZATION TOOLS | MATERIALS SCIENCE, MULTIDISCIPLINARY | DENSITY-FUNCTIONAL CALCULATIONS | CHEMISTRY, PHYSICAL | FORCE-FIELD | TRANSITIONS | SIMULATIONS | ADSORPTION | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 04/2017, Volume 8, Issue 7, pp. 1578 - 1584
Soft microporous materials exhibit properties, such as gated adsorption and breathing, which are highly desirable for many applications. These properties are... 
THIN-FILMS | MIXED-MATRIX MEMBRANES | MIL-53 | MATERIALS SCIENCE, MULTIDISCIPLINARY | CO2 | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CRYSTALS | CHEMISTRY, PHYSICAL | METAL-ORGANIC FRAMEWORK | NANOSCIENCE & NANOTECHNOLOGY | SEPARATION | ADSORPTION | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2009, Volume 131, Issue 10, pp. 3442 - 3443
We rationalize the thermodynamics behind the guest-induced structural transitions of hybrid material MIL-53, showing that the existence of a double transition... 
MOLECULAR SIMULATION | POWDER DIFFRACTION | FLEXIBILITY | SOLIDS | ZEOLITES | ORGANIC FRAMEWORK MATERIALS | CHEMISTRY, MULTIDISCIPLINARY | Thermal properties | Measurement | Enthalpy | Analysis | Alkanes | Chemical properties | Phase transformations (Statistical physics) | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Chemical Science, ISSN 2041-6520, 09/2019, Volume 10, Issue 37, pp. 8589 - 8599
In order to better understand the mechanical properties of crystalline materials, we performed a large-scale exploration of the elastic properties of 13 621... 
or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Acta Crystallographica Section B, ISSN 2052-5206, 12/2015, Volume 71, Issue 6, pp. 585 - 586
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 04/2019, Volume 15, Issue 4, pp. 2420 - 2432
Journal Article
Dalton Transactions, ISSN 1477-9226, 3/2016, Volume 45, Issue 1, pp. 4113 - 4126
The wide-ranging properties of metal organic frameworks (MOFs) rely in many cases on the presence of defects within their structures and the disorder that is... 
Correlation | Disorders | Electronics | Mechanical properties | Ligands | Cations | Physical properties | Metal-organic frameworks | Defects
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2018, Volume 120, Issue 26
Journal Article
Dalton Transactions, ISSN 1477-9226, 2016, Volume 45, Issue 10, pp. 4136 - 4140
We study here the behavior of flexible adsorbent materials, or soft porous crystals, when used in practical applications as nanostructured composites such as... 
THIN-FILMS | PRESSURE | POLYMERS | METAL-ORGANIC FRAMEWORKS | CRYSTALS | ZEOLITES | GAS-SEPARATION | MODEL | STRUCTURAL TRANSITIONS | PORES | CHEMISTRY, INORGANIC & NUCLEAR | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Soft Matter, ISSN 1744-683X, 08/2015, Volume 11, Issue 30, pp. 6125 - 6133
We study the interplay between transport and adsorption in porous systems under a fluid flow, based on a lattice Boltzmann scheme extended to account for... 
LATTICE-BOLTZMANN SIMULATIONS | TRANSPORT | POLYMER SCIENCE | REMOVAL | PHYSICS, MULTIDISCIPLINARY | DISPERSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | DYNAMICS | CHEMISTRY, PHYSICAL | DIFFUSION | MODEL | Heterogeneity | Fluids | Fluid dynamics | Adsorption | Lattices | Adsorbates | Fluid flow | Density | Material chemistry | Chemical Sciences
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 08/2018, Volume 122, Issue 33, pp. 19171 - 19179
A highly porous metal–organic framework DUT-48, isoreticular to DUT-49, is reported with a high surface area of 4560 m2·g–1 and methane storage capacity up to... 
STRUCTURAL TRANSITION | PRESSURE | MIL-53 | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | FORCE-FIELD | NANOSCIENCE & NANOTECHNOLOGY | PERFORMANCES | or physical chemistry | Condensed Matter | Materials Science | Physics | Chemical Sciences | Theoretical and
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2018, Volume 122, Issue 12, pp. 6730 - 6736
Metal–organic frameworks are chemically versatile materials and are excellent candidates for many applications from carbon capture to drug delivery, through... 
MECHANISM | ZIFS | MATERIALS SCIENCE, MULTIDISCIPLINARY | AMORPHIZATION | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SILICEOUS ZEOLITE | GLASSES | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 12/2018, Volume 57, Issue 23, pp. 15009 - 15022
Azobenzene has become a ubiquitous component of functional molecules and polymeric materials because of the light-induced trans → cis isomerization of the... 
METAL-ORGANIC FRAMEWORKS | MECHANISM | PHOTOISOMERIZATION | ISOMERIZATION | COMPLEXES | DISCRETE METALLOCYCLE | PROOF | NETWORKS | LIGAND | FLUORESCENT AZOBENZENES | CHEMISTRY, INORGANIC & NUCLEAR | Physics - Materials Science | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Chemical Communications, ISSN 1359-7345, 06/2014, Volume 50, Issue 44, pp. 5867 - 5870
Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal-Organic Frameworks (MOFs), CAU-13 and... 
PRESSURE | TRANSITIONS | CHEMISTRY, MULTIDISCIPLINARY | MIL-53 | Simulation | Mathematical analysis | Breathing | Topology | Racks | Flexibility | Metal-organic frameworks | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Nature Chemistry, ISSN 1755-4330, 05/2016, Volume 8, Issue 5, pp. 442 - 447
The solid phases of gold(I) and/or silver(I) cyanides are supramolecular assemblies of inorganic polymer chains in which the key structural degrees of... 
SPIN | PHASE-TRANSITIONS | AB-INITIO | ANTIFERROMAGNETISM | SILVER | CHEMISTRY | DISORDER | CRYSTAL | LATTICE | CHEMISTRY, MULTIDISCIPLINARY | SCATTERING | Physics - Materials Science | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
Chemistry of Materials, ISSN 0897-4756, 06/2015, Volume 27, Issue 12, pp. 4422 - 4430
We investigate the feasibility of four-connected nets as hypothetical zinc cyanide polymorphs, as well as their thermal and mechanical properties, through... 
STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | EXPANSION | ZN(CN) | DYNAMICS | CHEMISTRY, PHYSICAL | CRYSTAL | AUXETIC BEHAVIOR | FRAMEWORKS | or physical chemistry | Material chemistry | Chemical Sciences | Theoretical and
Journal Article
No results were found for your search.

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