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ISSN 1463-9076, 2/2017, Volume 19, Issue 6, pp. 4447 - 4453
Present fuel cells must increase the activity of the oxygen reduction reaction (ORR) on platinum (or Pt alloy) electrodes. Detailed simulation analyses can... 
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 05/2018, Volume 122, Issue 18, pp. 9804 - 9810
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 6, pp. 4447 - 4453
Present fuel cells must increase the activity of the oxygen reduction reaction (ORR) on platinum (or Pt alloy) electrodes. Detailed simulation analyses can... 
SITE | ACID | HYDROGEN OXIDATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SURFACE | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | MOLECULAR-DYNAMICS SIMULATION | 1ST PRINCIPLES | Reduction | Oxygen | Platinum base alloys | Simulation | Mathematical analysis | Protonation | Voltammetry | Activation energy
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 17, pp. 11586 - 11591
We report the result of a large-scale first-principles molecular dynamics simulation under different electric biases performed to understand the charge... 
First principles | Bias | Electron transfer | Molecular dynamics | Lithium | Molecular chains | Electrodes | Coupling (molecular) | Propylene | Solvation | Silicon | Charge transfer | Deposition
Journal Article
Electrochimica Acta, ISSN 0013-4686, 09/2017, Volume 248, pp. 585 - 592
Journal Article
Applied Physics Letters, ISSN 0003-6951, 08/2014, Volume 105, Issue 8, p. 83901
Stable battery operation of a bulk-type all-solid-state lithium-sulfur battery was demonstrated by using a LiBH4 electrolyte. The electrochemical activity of... 
ELECTROCHEMICAL REACTIONS | PHYSICS, APPLIED | CARBON | CONDUCTION | IONIC LIQUID ELECTROLYTE | REVERSIBILITY | COMPOSITES | LI/S BATTERY | HYDROGEN STORAGE | Electrodes | Solid state | Cold pressing | Deformation | Flux density | Electrolytes | Lithium | Formability | Sulfur | Lithium sulfur batteries
Journal Article
Journal of Electroanalytical Chemistry, ISSN 1572-6657, 09/2017, Volume 800, pp. 13 - 18
Journal Article
Journal of the Physical Society of Japan, ISSN 0031-9015, 2008, Volume 77, Issue 2, pp. 024802 - 024802
Journal Article
Chemistry of Materials, ISSN 0897-4756, 08/2015, Volume 27, Issue 15, pp. 5407 - 5416
Journal Article
Applied Physics Letters, ISSN 0003-6951, 03/2017, Volume 110, Issue 10, p. 103901
In the present work, we developed highly sodium-ion conductive Na2B10H10-Na2B12H12 pseudo-binary complex hydride via mechanically ball-milling admixtures of... 
SUPERIONIC CONDUCTIVITY | NA2B12H12 | DESIGN | PHYSICS, APPLIED | LITHIUM | ELECTROLYTES | Electrodes | Solid state | First principles | Sodium | Molecular dynamics | Ion currents | Admixtures | Ball milling | Hydrides | Electric batteries | Discharge | Rechargeable batteries
Journal Article
Journal of the Japan Petroleum Institute, ISSN 1346-8804, 2011, Volume 54, Issue 3, pp. 159 - 167
Journal Article
Journal of the Japan Petroleum Institute, ISSN 1346-8804, 05/2011, Volume 54, Issue 3, p. 159
  Physical and chemical properties of supercritical water were investigated by first principles molecular dynamics (FPMD). Hydrogen bonds are present in... 
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 09/2018, Volume 122, Issue 35, pp. 20135 - 20143
Journal Article
Physical Review Letters, ISSN 0031-9007, 03/2004, Volume 92, Issue 11, pp. 1 - 115507
Size- and temperature-dependent structural transitions in gold nanoparticles were revealed with morphology statistics obtained by high-resolution electron... 
LENNARD-JONES CLUSTERS | NANOCLUSTERS | POPULATION | EVOLUTION | HREM | NONCRYSTALLINE STRUCTURE | PARTICLES | PHYSICS, MULTIDISCIPLINARY | ELECTRON-DIFFRACTION | RARE-GAS | ARGON CLUSTERS
Journal Article
Scientific Reports, ISSN 2045-2322, 03/2017, Volume 7, Issue 1, pp. 44253 - 44253
Ninefold coordination of hydrogen is very rare, and has been observed in two different hydride complexes comprising rhenium and technetium. Herein, based on a... 
AUGMENTED-WAVE METHOD | MOLECULAR-DYNAMICS | SUPERCONDUCTIVITY | ANION | TEMPERATURE | CRYSTAL-STRUCTURE | MULTIDISCIPLINARY SCIENCES | BONDS | POTASSIUM RHENIUM HYDRIDE | X-RAY-DIFFRACTION | Conduction | Compression | Tantalum | Hydrogen | Temperature effects | Tungsten | Lithium | Technetium | Cations | Rhenium | Gaps | Molybdenum
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 05/2015, Volume 54, Issue 19, pp. 5650 - 5653
Despite many exploratory studies over the past several decades, the presently known transition metals that form homoleptic transition‐metal hydride complexes... 
hydrides | chromium | hydride ligands | transition metals | structure elucidations | DYNAMICS | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE | Chromium | Hydrogen | Nuclear energy | Neutrons | Transition metals | Neutron diffraction | Coordination numbers | Mathematical analysis | Atomic properties | Formations | Hydrides | Boundaries | Bonding
Journal Article
ISSN 1463-9076, 5/2018, Volume 2, Issue 17, pp. 11586 - 11591
We report the result of a large-scale first-principles molecular dynamics simulation under different electric biases performed to understand the charge... 
Journal Article
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