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1. Full Text Dimer-mediated cation diffusion in the stoichiometric ionic conductor Li3NElectronic supplementary information (ESI) available: Movie S1. [010] view showing 2.5 ps of a diffusion process at 100 K involving the formation of a vertical dimer at a Li(2) site in Li3N. The green and blue circles represent the two Li+ cations that form the dimer. The blue and green points are their traces with each point representing a time window of 1 fs. The red circles represent the N3− anions. Movie S2. 2.7 ps of a Li+ diffusion process at 200 K involving the formation of a horizontal dimer at a Li(1) site in Li3N. The green and blue circles are Li+ cations. The red circles represent the N3− anions. Each point in the trace represents a time window of 1 fs. Movie S3. 2 ps of an interlayer diffusion process in Li3N via a Li(1) site at 600 K. The red and blue circles represent N3− and Li+ ions, respectively. The green circle is the diffusing lithium atom. Each coloured point in the trace represents a 1 fs time window. Movie S4. 2.5 ps of an interlayer diffusion process in Li3N at 600 K. The red and blue circles represent N3− and Li+ ions respectively. The green circle is the diffusing lithium atom which is seen to pass through the edge of a Li(1)3 triangle. Each coloured point in the trace represents a 1 fs time window. Movie S5. The diffusion trace of a single Li+ cation (green) through the N3− sub-lattice (red) of Li3N over a period of 100 ps at 100 K viewed (a) along [001] and (b) along [010]. Each black point represents 100 fs of the Li+ cation trajectory. Movie S5. The diffusion trace of a single Li+ cation (green) through the N3− sub-lattice (red) of Li3N over a period of 100 ps at 400 K viewed along [010]. Each black point represents 100 fs of the Li+ cation trajectory. Movie S7. [001] view of 2.7 ps of a Li+ diffusion process at 200 K involving the formation of a horizontal dimer at a Li(1) site in Li3N. The green and blue circles are Li+ cations. The red circles represent the N3− anions. Each point in the trace represents a time window of 1 fs. See DOI: 10.1039/c5cp07625k
ISSN 1463-9076, 2/2016, Volume 18, Issue 7, pp. 565 - 5613
Non-equilibrium molecular dynamics has been used to model cation diffusion in stoichiometric Li 3 N over the temperature range 50 < T /K < 800. The resulting... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 33, pp. 21470 - 21475
The use of non-equilibrium molecular dynamics facilitates the calculation of the cation diffusion constant of Li2O at temperatures too low to be accessible by... 
LITHIUM-OXIDE | MIGRATION | TRANSPORT | BEHAVIOR | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGETICS | CHEMISTRY, PHYSICAL | SIMULATIONS | POTENTIALS | 1ST PRINCIPLES | ATOMIC-DIFFUSION
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 09/2015, Volume 17, Issue 33, pp. 21470 - 21475
The use of non-equilibrium molecular dynamics facilitates the calculation of the cation diffusion constant of Li2O at temperatures too low to be accessible by... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 07/2015, Volume 17, Issue 33, pp. 21470 - 21475
Journal Article
5. Full Text Diffusion in Li2O studied by non-equilibrium molecular dynamics for 873 < T/K < 1603Electronic supplementary information (ESI) available: Movies of diffusion events extracted from NEMD simulations of Li2O. The black dots represent the trace of the Li+ cations throughout the movie. Movie 1: 490 ps trace of one Li+ cation (green) diffusing through the oxide sublattice (red) at 973 K. Here and in Movie 2 the lower part of the movie shows a projection down [010], the upper part is projected down [100] and each point on the trace represents a time window of 200 fs. Movie 2: 490 ps trace of one Li+ cation (green) diffusing through the oxide sublattice (red) at 1373 K. Movie 3: A 2 ps section of Movie 1 showing the concerted nearest-neighbour mechanism. Here and in Movie 4 the green sphere is the Li+ cation seen in Movie 1, blue spheres represent neighbouring Li cations and each point on the trace represents 2 fs. Movie 4: A 1.6 ps section of Movie 1 showing the octahedral interstitial mechanism operating in the low temperature regime. Movie 5: A 5 ps section of Movie 2 showing the octahedral interstitial mechanism operating in the high-temperature regime. The movie also includes a 〈110〉 hop. The green sphere is the Li+ cation seen in Movie 2 and the blue spheres represent neighbouring Li+ cations. The purple trace represents Li+ ions that do not hop during the movie, but are shown for completeness. Each point on the trace represents 2 fs. See DOI: 10.1039/c5cp02628h
ISSN 1463-9076, 8/2015, Volume 17, Issue 33, pp. 2147 - 21475
The use of non-equilibrium molecular dynamics facilitates the calculation of the cation diffusion constant of Li 2 O at temperatures too low to be accessible... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2008, Volume 129, Issue 22, pp. 224701 - 224701-11
Molecular hydrogen adsorption between two Li, K-doped coronene molecules (taken as local environment of carbon microporous materials) is studied by... 
adsorption | ENERGY | potassium | MECHANISM | MOLECULAR-HYDROGEN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | doping | CHEMISTRY, PHYSICAL | hydrogen | SIMULATION | HYDROGEN STORAGE | lithium | polarisability | ab initio calculations | 1ST-PRINCIPLES | charge exchange | carbon | dissociation | FULLERENE | density functional theory | voids (solid) | NANOTUBES | porous materials | molecule-surface impact
Journal Article
Physical Review Letters, ISSN 0031-9007, 03/2017, Volume 118, Issue 9
We present angle-resolved photoemission spectroscopy measurements of the quasi-one-dimensional superconductor K sub(2) Cr sub(3) As sub(3). We find that the... 
Band spectra | Electronic structure | Liquids | Fermi surfaces | Dispersions | Signatures | Unconventional superconductivity | Power law
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 08/2015, Volume 17, Issue 33, pp. 21470 - 21475
The use of non-equilibrium molecular dynamics facilitates the calculation of the cation diffusion constant of Li sub(2)O at temperatures too low to be... 
Accessibility | Physical chemistry | Molecular dynamics | Constants | Mathematical models | Cations | Diffusion | Diffusion coefficient
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 129, Issue 22, p. 224701
Molecular hydrogen adsorption between two Li, K-doped coronene molecules (taken as local environment of carbon microporous materials) is studied by... 
Journal Article
Science, ISSN 0036-8075, 2016, Volume 351, Issue 6280, pp. 1415 - U81
Journal Article
Geochimica et Cosmochimica Acta, ISSN 0016-7037, 01/2013, Volume 101, pp. 222 - 232
Hexagonal birnessite, a layer-type Mn(IV) oxide, ubiquitous in nature from the ocean floor to topsoil, functions as an important sorbent for transition metals.... 
GEOCHEMISTRY & GEOPHYSICS | MANGANESE OXIDES | SURFACE COMPLEXATION | SPECIATION | X-RAY-FLUORESCENCE | CRYSTALS | DIFFRACTION | ABSORPTION | K-RICH BIRNESSITE | HIGH-TEMPERATURE DECOMPOSITION | SORBED BIRNESSITE | Zinc compounds
Journal Article
Computer Physics Communications, ISSN 0010-4655, 2000, Volume 126, Issue 3, pp. 310 - 329
Moldy is a highly portable C program for performing molecular-dynamics simulations of solids and liquids using periodic boundary conditions. It runs in serial... 
SPACE | PHASE | SF6 | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | BUTANE | ALGORITHM | EWALD SUM | SYSTEMS | MODEL | TRANSITIONS | PHYSICS, MATHEMATICAL
Journal Article
Geochimica et Cosmochimica Acta, ISSN 0016-7037, 2010, Volume 74, Issue 23, pp. 6731 - 6740
Natural hexagonal birnessite is a poorly crystalline layer type Mn(IV) oxide precipitated by bacteria and fungi which has a particularly high adsorption... 
GEOCHEMISTRY & GEOPHYSICS | MOLECULAR-DYNAMICS | SPECTROSCOPY | PSEUDOMONAS-PUTIDA | CRYSTAL-STRUCTURE | METAL SORBED BIRNESSITE | AB-INITIO | X-RAY-DIFFRACTION | DENSITY-FUNCTIONAL THEORY | MANGANESE OXIDE | Nanoparticles | Nuclear weapons plants | Adsorption | Analysis | Spectroscopy | Stability | X-rays | Surface chemistry | Bacteria | Mathematical models | Optimization
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2018, Volume 8, Issue 1, pp. 3210 - 10
High performance batteries based on the movement of Li ions in Li CoO have made possible a revolution in mobile electronic technology, from laptops to mobile... 
X-ray scattering | Sodium | Neutron scattering | Diffusion | Cellular telephones | Energy storage | Physics
Journal Article
American Mineralogist, ISSN 0003-004X, 07/2015, Volume 100, Issue 7, pp. 1509 - 1517
Naturally occurring mackinawite (tetragonal FeS) with incorporated transition metals is an important precursor to the formation of metal sulfides in ore... 
phonon calculations | metal sulfides | quantum mechanical calculations | thermodynamics | mackinawite | phase transition | Crystal structure | STABILITY | AB-INITIO | GEOCHEMISTRY & GEOPHYSICS | NICKELIAN MACKINAWITE | VLAKFONTEIN | DYNAMICS | STRUCTURAL-PROPERTIES | MINERALOGY | Sulfide minerals | Transition metals | Chemical properties | Identification and classification
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2010, Volume 105, Issue 8, p. 085504
We report the synthesis, structure, and properties of novel bulk rhenium nitrides, hexagonal Re2N, and Re3N. Both phases have very high bulk moduli of >400... 
HIGH-PRESSURE | CARBON | CARBIDE | FILMS | PHYSICS, MULTIDISCIPLINARY | DIAMOND | PULSED-LASER DEPOSITION | PLATINUM | HIGH-TEMPERATURE SYNTHESIS
Journal Article
Physical Review Letters, ISSN 0031-9007, 04/2008, Volume 100, Issue 14, p. 146601
Enhanced photoconductivity of layered Mn(IV)O-2 containing protonated Mn(IV) vacancy defects has been recently demonstrated, suggesting new technological... 
OXIDATION | FILMS | 1ST-PRINCIPLES | MECHANISM | PHYSICS, MULTIDISCIPLINARY | NANOSHEETS | MODEL | TIO2
Journal Article
Nature Communications, ISSN 2041-1723, 12/2019, Volume 10, Issue 1, pp. 637 - 8
Pyrochlore systems are ideally suited to the exploration of geometrical frustration in three dimensions, and their rich phenomenology encompasses topological... 
DYNAMICS | PYROCHLORES | MULTIDISCIPLINARY SCIENCES | Oxygen | Vacancies | Liquid phases | Variations | Neutrons | Ground state | Phase transitions | Ferromagnetic phases | Defects | Phenomenology | Magnetic monopoles | Spin liquid | Ytterbium | Ferromagnetism | Frustration | Physics - Strongly Correlated Electrons
Journal Article
JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 06/2019, Volume 31, Issue 25
The crystal structure of the low-temperature delta phase of crystalline malononitrile, CH2(CN)(2) (stable phase below 260 K), has been determined using... 
RAMAN-SPECTRA | PHYSICS, CONDENSED MATTER | malononitrile | phase transitions | neutron diffraction | lattice dynamics | MODEL | DFT calculations
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2006, Volume 73, Issue 15
The application of variational density functional perturbation theory (DFPT) to lattice dynamics and dielectric properties is discussed within the plane-wave... 
PHYSICS, CONDENSED MATTER | ENERGY | ALPHA-QUARTZ | SOLIDS | SYMMETRY PROPERTIES | CRYSTAL | EFFECTIVE CHARGES | BASIS-SET | SIMULATION | GENERALIZED GRADIENT APPROXIMATION | NORMAL VIBRATIONS
Journal Article
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