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Journal of Power Sources, ISSN 0378-7753, 03/2016, Volume 308, pp. 166 - 171
Adsorption of Li sub(2)S sub(x) on pristine and defective (Stone-Wales (SW) and vacancy) graphene is studied using density functional theory. Results show that... 
Vacancies | Adsorption | Graphene | Density functional theory | Lithium | Polysulfides | Lithium sulfur batteries | Defects
Journal Article
Scientific reports, 07/2017, Volume 7, Issue 1, p. 5873
We have studied temperature-induced superionic phase transition in Li S, which is one of the most promising Li-S battery cathode material. Concentration of... 
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2017, Volume 7, Issue 1, pp. 1 - 6
We have studied temperature-induced superionic phase transition in Li2S, which is one of the most promising Li-S battery cathode material. Concentration of... 
ION BATTERIES | TRANSPORT | 1ST-PRINCIPLES | SOLID-ELECTROLYTE INTERPHASE | MULTIDISCIPLINARY SCIENCES | FUEL-CELLS | TOTAL-ENERGY CALCULATIONS | DEFECT THERMODYNAMICS | MECHANISMS | SCATTERING | WAVE BASIS-SET | Phase transitions | Phase transition
Journal Article
Journal of Power Sources, ISSN 0378-7753, 03/2016, Volume 308, pp. 166 - 171
Adsorption of Li S on pristine and defective (Stone-Wales (SW) and vacancy) graphene is studied using density functional theory. Results show that the... 
Lithium Polysulfides | Defective graphene | DFT | Li-S batteries | ELECTROCHEMISTRY | CARBON NANOTUBES COMPOSITE | ENERGY & FUELS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | SULFUR | DISSOCIATIVE ADSORPTION | MOLECULES | CATHODE | SURFACE | VACANCIES | DIFFUSION | Density functionals | Chemical properties | Adsorption | Comparative analysis | Graphene | Graphite | Batteries
Journal Article
MRS Communications, ISSN 2159-6859, 06/2018, Volume 8, Issue 2, pp. 591 - 596
Journal Article
Journal of Molecular Catalysis. A, Chemical, ISSN 1381-1169, 01/2017, Volume 426, pp. 1 - 9
Extensive research has been devoted to the assignment of IR bands of CO adsorbed on Pt nanoparticles, which are widely used in heterogeneous and... 
Infrared spectroscopy | EuroPt-1 | Size distribution | CO adsorption | DFT | Platinum nanoparticles | DRIFTS | Size effect | Adsorption sites | PT/SIO2 | FINE-STRUCTURE EXAFS | CHEMISTRY, PHYSICAL | SILICA CATALYST EUROPT-1 | INFRARED-SPECTRA | SPECTROSCOPY | CARBON-MONOXIDE | CELL | ULTRAHIGH-VACUUM | SURFACES | Adsorption
Journal Article
Advanced materials (Deerfield Beach, Fla.), ISSN 0935-9648, 06/2019, Volume 31, Issue 25, p. e1901220
Lithium-sulfur (Li-S) batteries with high sulfur loading are urgently required in order to take advantage of their high theoretical energy density. Ether-based... 
Journal Article
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 01/2013, Volume 117, Issue 1, pp. 510 - 514
The structure and autoionization of water at the water-phospholipid interface are investigated by ab initio molecular dynamics and ab initio Monte Carlo... 
MEMBRANE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | BILAYERS | MOLECULAR-DYNAMICS SIMULATION | PROTON DIFFUSION | PHASE | DIMER | SURFACE | GAS | CONDUCTION | DENSITY-FUNCTIONAL THEORY
Journal Article
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