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19 November 2016 Some equivalent two-dimensional weavings at the molecular scale in 2D and 3D metal–organic frameworks.
New method of generation of three-periodic interpenetrated networks was proposed. The method uses embedding of weaving two-periodic interpenetrated networks to curved hyperbolic surfaces. The technique suggests a simple scheme for generating and cataloguing MOF weavings via two-dimensional surfaces, regardless of their apparent dimensionality.
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17 November 2016 Optimization of Reaction Conditions towards Multiple Types of Framework Isomers and Periodic-Increased Porosity: Luminescence Properties and Selective CO2 Adsorption over N2.
Synthesis and structural analysis of three new supramolecular isomers of coordination polymers were presented. Unlike classical isomers, two interpenetrated structures with tetragonal network topology demonstrated a rare example of entanglement isomerism.
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15 November 2016 Unravelling Ultraslow Lithium-Ion Diffusion in γ-LiAlO2: Experiments with Tracers, Neutrons, and Charge Carriers.
The cause of high energy of diffusion activation in LiAlO2 (ion-conducting material with a migration barrier of 0.72(5) eV) has been explained. Scrutinous crystal-chemical considerations revealed diffusion pathways to be strongly curved and to run between adjacent lithium positions. The findings were confirmed with tracer-diffusion experiments and by modelling using ToposPro software package.
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13 November 2016 Preparation and electrochemical properties of Li2MoO3/C composites for rechargeable Li-ion batteries.
Layered Li2MoO3, a potential candidate for a high-capacity positive electrode material for Li-ion batteries, was synthesized and studied. The Li2MoO3/C composite delivers approximately 230 mA h g−1 of initial discharge capacity in a voltage range of 1.5–4.3 V. The electronic conductivity of the composite is enhanced to more than 1000 times higher than that of bare Li2MoO3.
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11 November 2016 Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces.
DFT computations (VASP) and high-dimensional neural network potential were employed to investigate water–copper interfaces as a prototypical case. Solid–liquid interfaces have received considerable attention in recent years due to their central role in many technologically relevant fields. Thus, understanding the structural and dynamical properties of the interfacial water molecules is of vital importance.
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11 November 2016 When Density Functional Approximations Meet Iron Oxides.
Comparative analysis of three density functional approximations (DFAs), PBE, PBE+U, and Heyd–Scuseria–Ernzerhof (HSE) was conducted. They were employed to investigate how calculated physical properties of four iron oxides (α-FeOOH, α-Fe2O3, Fe3O4, and FeO) change depending on a functional used. It was found that HSE functional reproduces observable parameters in the best way, and PBE+U provides a good agreement between predicted and experimental data.
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1 November 2016 Extension of the Universal Force Field for Metal–Organic Frameworks.
Universal Force Field has been extended by including the fourth and fifth row transition metals and lanthanides. Such extension can be valuable for MOF modelling and the parameters will be most useful for the generation and rapid prototyping of hypothetical MOF structures.
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17 October 2016 The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion.
The workflow for a diffusion coefficient in crystal matters based on ab initio computation in VASP was developed. The article presents specification of the developed software MAST (MAterials Simulation Toolkit) and describes the algorithm.
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26 September 2016 Phase Transformation of Ce3+-Doped MnO2 for Pseudocapacitive Electrode Materials.
The phase transformation of MnO2 from β- to α-phase has been proven by doping Ce3+ ions. The capacitive performance indicated that the specific capacitance of Ce-doped MnO2 electrode materials increased 10-fold, while the charge transfer resistance of Ce-doped MnO2 decreased. The present results show that rare earth ions can be used as a promising dopant to modify the crystallization behavior and electrochemical performance of MnO2 electrode materials.
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21 September 2016 Machine learning energies of 2 million elpasolite (ABC2D6) crystals.
A machine-learning model to calculate density functional theory quality formation energies of elpasolite structures (AlNaK2F6 prototype) has been reported. Elpasolite crystals with a formula ABC2D6 that can be made up from main-group elements (up to bismuth) have been studied and the influence of a structure on stability has been analyzed.
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19 September 2016 Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered LiMnO2.
The British scientists have been studied how trivalent dopants (Al3+, Cr3+, Fe3+, Ga3+, Sc3+, and In3+) affect Mn migration during the initial stage of the layered to spinel transformation in Li0.5MnO2. They have also analyzed how the dopants influence Li diffusion activation energy.
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8 September 2016 Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite.
A search for a series of candidate structures for hydrous wadsleyite applying the AIRSS approach (Ab-initio random structure search) was performed. The AIRSS approach adopted provides the crucial link between atomic-scale structure and experimental studies. As a result, 819 candidate structures were generated, 103 geometries were then subjected to more accurate optimisation under periodic DFT.
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6 September 2016 Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered Li0.5MnO2.
British scientists used density functional theory to study how trivalent dopants (Al3+, Cr3+, Fe3+, Ga3+, Sc3+, and In3+) affect Mn migration during the initial stage of the layered to spinel transformation in Li0.5MnO2. They studied structural transformations in Mn intercalation and deintercalation processes and demonstrated that dopants with small ionic radii, such as Al3+ and Cr3+, can increase the barrier for migration.
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24 August 2016 Beyond organic chemistry: aromaticity in atomic clusters.
The article “Beyond organic chemistry: aromaticity in atomic clusters” presents joint experimental and theoretical studies carried out for understanding the structures and chemical bonding of novel atomic clusters, which exhibit aromaticity.
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22 August 2016 Comparative analysis of DFT by the example of NiOOH.
The article “Benchmarking Density Functional Theory Based Methods to Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals” has demonstrated how DFT modeling with considered corrections influence the results: geometry, oxidation degree, electronic structure, etc.
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19 August 2016 In quest of cathode materials for Ca ion batteries.
Basic electrochemical characteristics of several perovskites as cathode materials for Ca ion batteries are investigated using first principles calculations (applying VASP) at the Density Functional Theory level (DFT).
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17 August 2016 Alloy design for aircraft engines.
The article “Alloy design for aircraft engines” has been published. The article gives the review of modern materials for aircraft engines and emphasizes the importance of computer modeling for design of new alloys with advanced properties.
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6 July 2016 New promising NASICON material for sodium-ion batteries.
New promising sodium-ion conductor of NASICON type with the composition Na3+xSc2SixP3-xO12 (0,05 ≤ х ≤ 0,8) was investigated for the first time.
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3 July 2016 All-solid-state lithium-ion battery have been created.
Japanese scientists have fabricated all-solid-state lithium-ion battery with solid electrolyte of Li9.54Si1.74P1.44S11.7Cl0.3.
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17 June 2016 A new method for solar cells production.
A vacuum flash–assisted solution process for fabrication of perovskite solar cells showing a maximum efficiency of 20.5% has been introduced.
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10 June 2016 Method for determination of hydrogen atoms allocation.
A group of scientists from Poland, Germany and Australia have demonstrated that hydrogen atoms can be located accurately and precisely by X-ray crystallography using Hirshfeld atom refinement (HAR).
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31 May 2016 Machine-learning-assisted materials discovery.
American scientists have developed the machine-learning model on the basis of a database collected from archived laboratory notebooks to predict reaction outcomes for the crystallization of templated vanadium selenites.
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24 May 2016 Discovery of “second skin”.
Scientists of Massachusetts Institute of Technology have developed a new polymer based on chains of alternating atoms of silicon and oxygen, cross-linked in polymer layers (XPL). The new material can be applied as a “second skin”.
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22 May 2016 Ultrafine Na7V3(P2O7)4.
The novel Na7V3(P2O7)4 with high-voltage of 4.0 V and superior-performance may be used as a new high-potential cathode material for sodium ion battery.
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18 May 2016 Synthesis of novel MOF.
Novel MOF that may be used as a chiral stationery phase in HPLC enantioseparation has been synthesized.
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16 May 2016 New synthesis method of MIL-100 (Fe). |
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11 May 2016 A new state of the water molecule. |
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4 May 2016 Use of the PIXEL method .
For the first time, the PIXEL method has been used to research gas absorption in a range of metal–organic frameworks (MOFs).
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28 April 2016 Description of electron-coupled Li ion diffusion.
Chinese scientists have developed the new approach to description of electron-coupled Li ion diffusion in LiFePO4.
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21 April 2016 Assessment of materials for calcium ion batteries.
The basic electrochemical characteristics of Si-based anodes in calcium ion batteries have been investigated in the process of charging and discharging.
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18 April 2016 New form of 2D boron. |
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15 April 2016 New elements for solar cells.
New elements, crystals of 1,3,5-tricyano-2,4,6-tricarboxy-benzene, suitable for solar cells have been found.
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7 April 2016 Formation of multimetallic clusters. |
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4 April 2016 Database of molecular crystals.
The database for design of novel crystals with high porosity has been created. It contains 480 structures.
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30 March 2016 Diamond and lonsdaleite by shock compression of graphite.
For the first time, applying ultrafast X-ray diffraction, scientists have recorded the shock-induced transition from graphite to diamond and lonsdaleite.
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28 March 2016 VASP development.
Spanish scientists have reported the implementation of an accelerated multigrid solver-based approach for the treatment of solvation effects in the Vienna ab initio Simulation Package (VASP).
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25 March 2016 New 2-D material.
Physicists from the University of Kentucky have discovered a new 2-D extremely stable material that could upstage graphene.
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23 March 2016 Research of hybrid functionals.
American scientists have researched correlations of various hybrid functionals in Density Functional Theory.
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21 March 2016 Ultra-thin bendable glass.
Engineers of Schott, Inc. have developed 25 µm-thin glass bendable with a radius of 9 mm. The innovative glass from Schott can be used for bendable gadgets.
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18 March 2016 New calculations of the adsorption entropy of organic molecules.
British and Japanese scientists have analyzed the applicability of density functional theory (DFT), molecular dynamics (MD) and MP2 methods for calculating the adsorption entropy of organic molecules on the KCl(001) surface.
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16 March 2016 Research of Li-Ion conduction of Li7-3xGaxLa3Zr2O12.
Li-oxide garnets are among the most promising candidates for solid-state electrolytes to be used in next-generation Li-ion batteries. By means of single-crystal X-ray diffraction and NMR spectroscopy structural transformations of Li7La3Zr2O12 (LLZO) garnet under doping with Ga3+ have been studied.
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14 March 2016 New methods of solidification modeling verified by in situ experiments.
Methods of solidification modeling at the mesoscopic scale considering grain and defect formation in a crystal structure have been introduced.
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11 March 2016 New layered cathode materials.
Scientists from Texas (USA) have examined applicability of VOPO4 with a layered structure as a cathode material for Li-ion batteries.
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9 March 2016 New Li and K cathode materials.
A group of Russian and Belgian scientists has performed synthesis and structural analysis of new solid electrolytes of AVPO4 (A=Li, K). It was found that they exhibit favourable performance as cathode materials for Li-ion batteries.
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4 March 2016 A series of isostructural metal–organic frameworks.
Scientists have synthesized a series of metal–organic frameworks and studied how ligand geometry dictates the chemical stability and adsorption properties of MOFs.
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3 March 2016 A new polymorph of aripiprazole.
A new polymorph of aripiprazole has been discovered, making it the most polymorphic drug to date with twelve reported anhydrous forms, and a record-breaking ninth solved crystal structure.
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1 March 2016 Woven organic threads.
By removing the copper(I) ions from metal-organic framework, scientists have created a three-dimensional covalent organic framework (COF-505) which exhibits a tenfold increase in elasticity.
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29 February 2016 Zeolite-coated membranes for flow battery applications.
Chinese scientists have created the zeolite-coated membrane which is suitable for separating ions of different sizes and thus for use in flow battery applications.
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26 February 2016 Carbonized-leaf membrane for sodium-ion battery.
A group of researchers has offered to use natural leaves as a material to prepare carbonized-leaf membranes which are applicable for sodium-ion batteries.
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20 February 2016 First flight powered by solid hydrogen.
The first flight of an aircraft wholly powered by solid hydrogen has been operated. Solid hydrogen pellets turned out three times as light as a comparable lithium battery.
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19 February 2016 Report on extraction properties of graphene.
American scientists have revealed that graphene is capable of extracting cholesterol from cell membranes.
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18 February 2016 Research of the Na+ ion transport property in Na3Ti2P2O10F.
Japan researchers have demonstrated in simulation the 2-D ionic conduction in Na3Ti2P2O10F. The compound is NASICON-type and a recently reported candidate anode material.
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17 February 2016 Research of LLOs.
Chinese scientists have studied the lithium-rich layered oxide materials (LLOs) which have high voltage and high capacity. They comprehensively investigated the origins of good performance characteristics of LLOs.
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16 February 2016 German scientists have researched Ramsdellite Li2Ti3O7.
German scientists have conducted theoretical research of structure and migration pathways of Li in Li2Ti3O7 (ramsdellite), which is an interesting material both for lithium ion batteries and fundamental research of lithium diffusion.
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15 February 2016 American scientists have isolated and characterized a Mackay 55-metal-atom two-shell icosahedron.
Scientists from the University of Wisconsin (Madison, Wisconsin) and Los Alamos National Laboratory (New Mexico) have reported the first successful isolation and crystallographic characterization of a Mackay 55-metal-atom two-shell icosahedron, Pd55L
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12 February 2016 A new method of hydrogen storage.
Scientists from Peking University (China) have presented a simple method for improving the hydrogen storage properties. They’ve developed a new hydrogen storage alloy of Ni–Al@La2Mg17 based on intermetallide La2Mg17 and studied its properties.
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11 February 2016 Scientists from the Republic of Korea researches multiferroic materials RMnO3 (R= Ho- Lu and Y).
Seoul National University scientists have demonstrated interrelation between hexagonal crystal structure of multiferroics RMnO3 (R = Ho - Lu и Y) and their antiferromagnetic and ferroelectric properties.
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10 February 2016 Advances in graphene research.
The influence of molecular interaction on energetics, electronic and polarization properties of the graphene-C60 and grapheme- NB (nucleobases) complexes has been studied.
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8 February 2016 K2Sr(MoO4)2 crystals. |
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5 February 2016 Chemical reaction flipped back and forth under scanning probe microscope.
A single molecule chemical reaction has been switched back and forth by researchers in Switzerland, using voltage pulses applied to the needle tip of a scanning tunnelling microscope (STM).
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4 February 2016 Solid electrolyte NASICON.
Scientists from the Republic of Korea have demonstrated the stability of Na ion-conducting ceramic as solid electrolyte for rechargeable seawater batteries.
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3 February 2016 New zeolite-like materials.
Chinese scientists have reported the unique structure and multifunctions of lanthanide zeolites (1·Gd, 1·Tb, 1·Dy), featuring 60 nuclear [Ln60] nanocages as building blocks and ultrastrong alkali-resisting.
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2 February 2016 New advances in creation of a “smart” battery.
Scientists from the USA have reported on a lithium-ion battery structure, the ‘all-climate battery’ cell, that heats itself up from below zero degrees Celsius without requiring external heating devices or electrolyte additives.
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1 February 2016 Four chemical elements added to periodic table. |
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29 January 2016 A study on the interactions of amino acids with nitrogen doped graphene.
Iranian scientist has studied the binding properties of twenty amino acids with nitrogen-doped graphene structures using docking, MD simulation, and QM/MM methods.
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27 January 2016 Photocatalytic properties of graphene have been revealed. |
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25 January 2016 $329 billion invested in renewable energy resources. |
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22 January 2016 The Laboratory of Crystallography of Geneva University performed the analysis of borohydrides.
Applying Topos software program, researchers from the Laboratory of Crystallography, Geneva University have analyzed borohydrides containing 1, 2 or 3 various metals as cations as well as molecular cations.
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21 January 2016 New 2D materials – stanene and borophene. |
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20 January 2016 A new composite based on Mg-SiC alloy has been created.
A new composition material based on Mg-SiC alloy, which demonstrates the best characteristics of strength among known alloys, has been created by physicists from the USA.
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19 January 2016 Li-O2 battery prototype has been created. |
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18 January 2016 A group of Chinese scientists has predicted two planar carbon allotropes Cy и Cz. |
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18 January 2016 The synthesis of two ‘unfeasible’ zeolites.
The synthesis of two ‘unfeasible’ zeolites through the assembly–disassembly–organization–reassembly mechanism has been demonstrated.
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11 January 2016 A structure of unprecedented high topological density among 4-coordination metal-organic compounds has been synthesized.
Scientists from Samara, China and Belgium have synthesized a structure of unprecedented high topological density among 4-coordination metal-organic compounds.
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24 December 2015 The structure of tropical forests and sphere packings.
Scientists from the Helmholtz Centre for Environmental Research (UFZ) using the methods of Crystal Chemistry have developed a new mathematical model which can be used to explain the tree size distribution in natural forests.
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17 December 2015 A natural single crystal of FeCrO3 has been found for the first time..
A natural single crystal of the ferrimagnetic oxide FeCrO3 of the ilmenite-type (topological type cor) has been found. Until the present time samples of FeCr2O4 of the spinel structure were known.
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10 December 2015 Researchers from North Carolina State University have discovered Q-carbon.
Researchers from North Carolina State University have discovered a new phase of solid carbon, called Q-carbon which is distinct from the known phases of graphite and diamond.
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21 November 2015 New algorithm cracks graph isomorphism problem.
A new algorithm efficiently solves the graph isomorphism problem, computer scientist László Babai announced November 10 at a Combinatorics and Theoretical Computer Science seminar at the University of Chicago.
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20 November 2015 American scientists have applied machine learning methods for perovskite structure classification. |
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13 November 2015 The Boeing Company has released about the lightest metal ever.
The Boeing Company has released a video that demonstrates the lightest metal ever made, called microlattice. It was developed by HRL Laboratories, Caltech and UCI.
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9 November 2015 Japan scientists synthesized stable, crystalline, porous, covalent organic frameworks.
Japan scientists reported the synthesis of stable, crystalline, porous, covalent organic frameworks and demonstrated its utility as a material platform for structural design and functional development.
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9 November 2015 A group of scientists simulated Li-ion battery degradation.
A group of scientists from several American universities simulated degradation of Li-ion batteries in the course of operation.
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