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Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 10, pp. 7132 - 7139
To quantify the Li diffusion behavior in nanocrystalline anode materials for lithium-ion batteries (LIBs), a hybrid model of the first principles calculation... 
NANOPARTICLES | ENERGY | THERMODYNAMICS | BEHAVIOR | SOLIDS | SILICON | GROWTH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | PHASE-STABILITY | LITHIUM | Lithium-ion batteries | Grain size | First principles | Electrode materials | Electronic structure | Nanocrystals | Diffusion barriers | Amorphization | Diffusion coefficient | Anodes | Coarsening | Rechargeable batteries
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 12/2007, Volume 104, Issue 51, pp. 20173 - 20176
Journal Article
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, ISSN 0953-4075, 10/2015, Volume 48, Issue 19, p. 195201
The excitation of a ground state Li atom to its 1s(2)nd (n = 3-5) excited states in a collision with He2+ is investigated using the two-center atomic orbital... 
LIGHT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IONS | ATOM COLLISIONS | collision | IMPACT | excitation | CHARGE-EXCHANGE SPECTROSCOPY | polarization | OPTICS | IONIZATION | ELECTRON-CAPTURE | TOKAMAK
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 11/2009, Volume 15, Issue 46, pp. 12770 - 12779
The previous systems of triple‐bond and single‐bond self‐consistent, additive covalent radii, R(AB)=r(A)+ r(B), are completed with a fit for σ2π2... 
double bonds | ab initio calculations | heavy metals | covalent radii | Ab initio calculations | Double bonds | Heavy metals | Covalent radii | APPROXIMATION | COMPLEXES | REACTIVITY | FISCHER CARBENES | CHEMISTRY, MULTIDISCIPLINARY | INFRARED-SPECTRUM | SYSTEMS | ATOMS | BI ISOMERS | MULTIPLE BONDS
Journal Article
Journal Article
by Lee, E and Lee, KR and Lee, BJ
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 06/2017, Volume 121, Issue 24, pp. 13008 - 13017
An interatomic potential of the Li-Mn-O ternary system has been developed on the basis of the second-nearest-neighbor modified embedded-atom method(2NN MEAM)... 
SYSTEM | REAXFF | LITHIUM ION | MATERIALS SCIENCE, MULTIDISCIPLINARY | LIMN2O4 SPINEL | LIMNO2 | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | EMBEDDED-ATOM POTENTIALS | BATTERIES | ATOMISTIC SIMULATION | CATHODE MATERIAL
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 11, pp. 2217 - 2224
A tetrel–hydride interaction was predicted and characterized in the complexes of XH3F···HM (X = C, Si, Ge, Sn; M = Li, Na, BeH, MgH) at the MP2/aug-cc-pVTZ... 
HALOGEN BONDS | HYDROGEN-BOND | DONOR | METHYL-GROUP | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | DIHYDROGEN BOND | INTERMOLECULAR INTERACTIONS | REGULATING FUNCTION | MOLECULES
Journal Article
Science, ISSN 0036-8075, 12/2011, Volume 334, Issue 6060, pp. 1256 - 1260
Improving the sluggish kinetics for the electrochemical reduction of water to molecular hydrogen in alkaline environments is one key to reducing the high... 
Electrodes | Metal oxides | Molecules | Adsorption | Hydrogen | Surface areas | REPORTS | Atoms | Materials science | Kinetics | Home energy ratings | Water | Chemical bonds | Molecular chemistry | Catalysts
Journal Article
Applied Surface Science, ISSN 0169-4332, 2011, Volume 258, Issue 5, pp. 1651 - 1655
Journal Article