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MRS Bulletin, ISSN 0883-7694, 9/2010, Volume 35, Issue 9, pp. 693 - 701
The idea of first-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics.... 
PHYSICS, APPLIED | CATHODES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHASE-STABILITY | RECHARGEABLE LITHIUM BATTERIES | INTERCALATION | 1ST PRINCIPLES CALCULATIONS | ELECTRONIC-STRUCTURE
Journal Article
Nature, ISSN 0028-0836, 03/2009, Volume 458, Issue 7235, pp. 190 - 193
Journal Article
Chemistry of Materials, ISSN 0897-4756, 01/2012, Volume 24, Issue 1, pp. 15 - 17
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2011, Volume 84, Issue 24
Journal Article
Surface Science, ISSN 0039-6028, 03/2018, Volume 669, Issue C
Journal Article
Surface Science, ISSN 0039-6028, 03/2018, Volume 669, p. 50
Robust ab initio investigations of nanoparticle surface properties require a method to identify candidate low-energy surface facets a priori. By assuming that... 
Hematite | Low energy | Organic chemistry | Algorithms | Anatase | Morphology | Surface properties | Topology | Titanium dioxide | Heuristic
Journal Article
Electrochemistry Communications, ISSN 1388-2481, 01/2014, Volume 38, pp. 79 - 81
NaNi Fe Co O is synthesized by solid-state methods and investigated as a positive electrode material for sodium ion batteries. Galvanostatic cycling of NaNi Fe... 
Na batteries | NaNi | Cathode | Oxidation state | Principles calculations
Journal Article
Nature Communications, ISSN 2041-1723, 2013, Volume 4, Issue 1, p. 2292
The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells. Whereas n-type... 
THIN-FILMS | CUALO2 | SEMICONDUCTOR | MULTIDISCIPLINARY SCIENCES | MODEL | CHALLENGES | SRCU2O2 | ELECTRONIC-STRUCTURE
Journal Article
Nature Materials, ISSN 1476-1122, 08/2015, Volume 14, Issue 10, pp. 1026 - 1031
Lithium solid electrolytes can potentially address two key limitations of the organic electrolytes used in today's lithium-ion batteries, namely, their... 
Lithium | Electrolytes | Materials science | Batteries | Anions | Design improvements | Conductors | Lithium batteries | Transport | Rechargeable batteries
Journal Article
CrystEngComm, ISSN 1466-8033, 07/2017, Volume 19, Issue 31
When a solution is supersaturated with respect to multiple polymorphs, the polymorph with the lowest nucleation barrier will form first. If this is a... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | MATERIALS SCIENCE
Journal Article
Nature, ISSN 0028-0836, 05/2016, Volume 533, Issue 7601, pp. 22 - 25
Journal Article
Journal of the Electrochemical Society, ISSN 0013-4651, 2010, Volume 157, Issue 8, pp. A925 - A931
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 11/2013, Volume 117, Issue 47, pp. 24710 - 24715
Journal Article
Science, ISSN 0036-8075, 2014, Volume 343, Issue 6170, pp. 519 - 522
Nearly all high-energy density cathodes for rechargeable lithium batteries are well-ordered materials in which lithium and other cations occupy distinct sites.... 
ELECTROCHEMISTRY | ION BATTERIES | EXTRACTION | SOLID-SOLUTION | ELECTRODE MATERIALS | MULTIDISCIPLINARY SCIENCES | CHEMISTRY | LIXCOO2 | CATHODE MATERIALS | HIGH-CAPACITY | HIGH-POWER | Composition | Chemical reaction, Rate of | Chemical research | Lithium cells | Oxides | Chemical properties | Research | Identification and classification | Electrodes | Lithium | Batteries | Density | Consumer electronics
Journal Article