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1. Full Text Lithium/Oxygen Incorporation and Microstructural Evolution during Synthesis of Li‐Rich Layered Li[Li0.2Ni0.2Mn0.6]O2 Oxides
by Hua, Weibo and Chen, Mingzhe and Schwarz, Björn and Knapp, Michael and Bruns, Michael and Barthel, Juri and Yang, Xiushan and Sigel, Florian and Azmi, Raheleh and Senyshyn, Anatoliy and Missiul, Alkesandr and Simonelli, Laura and Etter, Martin and Wang, Suning and Mu, Xiaoke and Fiedler, Andy and Binder, Joachim R and Guo, Xiaodong and Chou, Shulei and Zhong, Benhe and Indris, Sylvio and Ehrenberg, Helmut
Advanced Energy Materials, ISSN 1614-6832, 02/2019, Volume 9, Issue 8, pp. 1803094 - n/a
As promising cathode materials, the lithium‐excess 3d‐transition‐metal layered oxides can deliver much higher capacities (>250 mAh g−1 at 0.1 C) than the... 
oxygen uptake | formation mechanism | lithiation reaction | monoclinic layered phase | heterostructure | high performance | Electrochemistry | Oxides | Annealing | Batteries | Electrochemical analysis | Transition metals | Phase composition | Lithium | Cobalt compounds | Rechargeable batteries | Lithium-ion batteries | Electrode materials | Oxygen atoms | Synthesis | Precursors | Coprecipitation | Cathodes
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2. Full Text Modeling of Li diffusion in nanocrystalline Li-Si anode material
by Tang, F.W and Song, X.Y and Hou, C and Liu, X.M and Wang, H.B and Nie, Z.R
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
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3. Full Text Isolation of the Metalated Ylides [Ph3P−C−CN]M (M=Li, Na, K): Influence of the Metal Ion on the Structure and Bonding Situation
by Schwarz, Christopher and Scharf, Lennart T and Scherpf, Thorsten and Weismann, Julia and Gessner, Viktoria H
Chemistry – A European Journal, ISSN 0947-6539, 02/2019, Volume 25, Issue 11, pp. 2793 - 2802
The isolation and structural characterization of the cyanido‐substituted metalated ylides [Ph3P−C−CN]M (1‐M; M=Li, Na, K) are reported with lithium, sodium,... 
lithium | ylides | structure elucidation | bond theory | alkali metals | solid-state structures | COORDINATION CHEMISTRY | DATIVE BONDS | HYDROGEN-BOND | CORRELATION-ENERGY | CRYSTAL-STRUCTURES | DIVALENT CARBON CHEMISTRY | CHEMISTRY, MULTIDISCIPLINARY | MEDIATED ZINCATION | CHEMICAL VALENCE | MAIN-GROUP COMPOUNDS | NATURAL ORBITALS | Density functionals | Specific gravity | Lithium compounds | Infrared spectroscopy | Free electrons | Lithium | Nitrogen | Carbon | Sodium | Computer applications | Chemical bonds | Density functional theory | Cations | Base metal | Potassium | Bonding | Metal ions | Structural analysis | Full Paper | Full Papers
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4. Full Text A large-scale simulation method on complex ternary Li–Mn–O compounds for Li-ion battery cathode materials
by Kong, Fantai and Zhang, Hengji and Longo, Roberto C and Lee, Byeongchan and Yeon, Dong-Hee and Yoon, Jaegu and Park, Jin-Hwan and Doo, Seok-Gwang and Cho, Kyeongjae
Computational Materials Science, ISSN 0927-0256, 02/2016, Volume 112, pp. 193 - 204
To meet the requirement of large-scale simulation technics for Li-ion battery electrode materials, we introduce the charge-transfer modified embedded-atom... 
Li2MnO3 | Charge transfer | Cathode materials | CT-MEAM | Modified embedded atomic method | Semiempirical potential | Li | MnO | OXIDE | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | ELECTRODES | MOLECULAR-DYNAMICS SIMULATION | EMBEDDED-ATOM-METHOD | METHOD INTERATOMIC POTENTIALS | SURFACES | Methods | Batteries | Usage | Transition metal compounds | Analysis | Oxides | Design and construction | Lithium-ion batteries | Parametrization | Electrode materials | Computer simulation | Mathematical models | Rechargeable batteries | Cathodes
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5. Full Text Li-Decorated Metal-Organic Framework 5: A Route to Achieving a Suitable Hydrogen Storage Medium
by A. Blomqvist and C. Moysés Araújo and P. Srepusharawoot and R. Ahuja and Skolan för industriell teknik och management (ITM) and KTH and Materialvetenskap
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
A significant improvement in molecular hydrogen uptake properties is revealed by our ab initio calculations for Li-decorated metal-organic framework 5. We have... 
Molecules | Thermodynamics | Adsorption | Hydrogen | Binding energy | Molecular interactions | Atoms | Molecular dynamics | Electrostatics | Carbon | Molecular adsorption | First-principles calculations | Porous materials | first-principles calculations | DESIGN | ENERGY | molecular adsorption | MULTIDISCIPLINARY SCIENCES | molecular dynamics | MOLECULES | CRYSTALS | SURFACE | SITES | porous materials | BINDING | DOPED CARBON NANOTUBES | Evaluation | Storage | Mechanical properties | Chemical properties | Research | Physical Sciences | crystals | surface | molecules | binding | sites | doped carbon nanotubes | dynamics | design | molecular | energy
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6. Full Text Polarization of Li(nd -> 2p, n=3-5) emission resulting from He2+-Li collisions
by Liu, L and Wang, JG and Janev, RK
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
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7. Full Text Molecular Double‐Bond Covalent Radii for Elements Li–E112
by Pyykkö, Pekka and Atsumi, Michiko
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
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8. Full Text Microstructural evolution during ageing of Al–Cu–Li–x alloys
by Araullo-Peters, Vicente and Gault, Baptiste and Geuser, Frederic de and Deschamps, Alexis and Cairney, Julie M
Acta Materialia, ISSN 1359-6454, 03/2014, Volume 66, pp. 199 - 208
In this study, atom probe tomography was used to investigate the microstructure of the alloy AA2198 (Al–1.35 Cu–3.55 Li–0.29 Mg–0.08 Ag) over a range of ageing... 
AA2198 | T1 phase | Precipitation hardening | Crystallography | Atom probe tomography | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | STRENGTH | MICROSCOPY | T-1 PHASE | DEFORMATION | PRECIPITATION | NUCLEATION | Rain and rainfall | Alloys | Mechanical engineering | Precipitation (Meteorology) | Aluminum base alloys | Nucleation | Phases | Precursors | Segregations | Aging | Evolution | Microstructure | Dislocations | Physics - Materials Science | Material chemistry | Chemical Sciences
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9. Full Text Investigation of micro-yield strength and coefficient of thermal expansion of Al-Cu-Mg-Li-Sc-Ag alloys with various contents of Li
by Yang, RB and Yang, JR and Xie, K and Liu, ZX and Zhang, GT
JOURNAL OF MATERIALS RESEARCH, ISSN 0884-2914, 08/2019, Volume 34, Issue 15, pp. 2714 - 2726
In this study, the effects of lithium(Li) content (1.0, 1.5, 2.0, and 2.5 wt%) on the microstructure, micro-yield strength (MYS) and coefficient of thermal... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | METAL-MATRIX COMPOSITES | DIMENSIONAL STABILITY BEHAVIOR | HEAT-TREATMENT | Al-Cu-Mg-Li-Sc-Ag alloy | micro-yield strength | Li content | MECHANICAL-PROPERTIES | PRECIPITATION | TEMPERATURE | CTE | DEFORMATION-BEHAVIOR | MICROSTRUCTURE EVOLUTION | STRESS | Aluminum | Lithium | Precipitation hardening | Thermal stability | Dislocation mobility | Aging | Magnesium | Behavior | Dislocation pinning | Copper | Silver base alloys | Random vibration | Stress concentration | Scanning electron microscopy | Transition temperature | Chemical precipitation | Alloys | Mechanical properties | Atoms & subatomic particles | Precipitates | Thermal expansion | Scandium | Yield strength | Thermal cycling | Yield stress | Residual stress
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10. Full Text Interatomic Potential of Li-Mn-O and Molecular Dynamics Simulations on Li Diffusion in Spinel Li(1-x)Mn(2)O4
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
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11. Full Text Tetrel–Hydride Interaction between XH3F (X = C, Si, Ge, Sn) and HM (M = Li, Na, BeH, MgH)
by Li, Qing-Zhong and Zhuo, Hong-Ying and Li, Hai-Bei and Liu, Zhen-Bo and Li, Wen-Zuo and Cheng, Jian-Bo
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
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12. Full Text Enhancing Hydrogen Evolution Activity in Water Splitting by Tailoring Li⁺-Ni(OH)₂-Pt Interfaces
by Ram Subbaraman and Dusan Tripkovic and Dusan Strmcnik and Kee-Chul Chang and Masanobu Uchimura and Arvydas P. Paulikas and Vojislav Stamenkovic and Nenad M. Markovic
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
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13. Full Text A second nearest-neighbor embedded atom method interatomic potential for Li–Si alloys
by Cui, Zhihua and Cui, Zhiwei and Gao, Feng and Qu, Jianmin
Journal of Power Sources, ISSN 0378-7753, 06/2012, Volume 207, pp. 150 - 159
► A 2NN MEAM potential for Li–Si alloys is developed. ► The potential is based on PSO method and calculations. ► Transition is employed to prove the robustness... 
Li–Si alloy | Modified embedded atom method | Particle swarm optimization | Li-ion battery | Disordered–ordered transition | Disordered-ordered transition | Li-Si alloy | ELECTROCHEMISTRY | RECHARGEABLE BATTERIES | ENERGY & FUELS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ELASTIC BAND METHOD | SILICON THIN-FILM | 1ST PRINCIPLES | MINIMUM ENERGY PATHS | DIFFUSION-INDUCED STRESS | LITHIUM-ION BATTERIES | HIGH-CAPACITY | NEGATIVE ELECTRODE | Mathematical optimization | Analysis | Methods | Alloys
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14. Full Text Diffusion of Li + ion on graphene: A DFT study
by Zheng, Jiming and Ren, Zhaoyu and Guo, Ping and Fang, Li and Fan, Jun
Applied Surface Science, ISSN 0169-4332, 2011, Volume 258, Issue 5, pp. 1651 - 1655
► The electronic structure of boron doped graphene and the potential barrier of lithium diffusion on the different number of boron doped graphene are studied... 
Diffusion path | First principle method | Adsorption | Charge transfer | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | BORON | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | CARBON-FILMS | ATOM | METALS | NITROGEN | ORBITAL-MOLECULAR DYNAMICS | POLYIMIDE | MATERIALS SCIENCE, COATINGS & FILMS | WAVE BASIS-SET | Ion diffusion | Graphene | Electronics | Density functional theory | Diffusion | Bonding | Carbon | Potential barriers
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