First-principles simulation: ideas, illustrations and the CASTEP code - Wikidata - awgldk - TriplyDB

First-principles simulation: ideas, illustrations and the CASTEP code

First-principles simulation: ideas, illustrations and the CASTEP code

http://www.wikidata.org/entity/Q56168767

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Ab initio studies of solid bromine under high pressure Graphane: A two-dimensional hydrocarbon Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson's ratio.Superhard Monoclinic Polymorph of Carbon Atomic Layering, Intermixing and Switching Mechanism in Ge-Sb-Te based Chalcogenide Superlattices Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations MnPSe3 Monolayer: A Promising 2D Visible-Light Photohydrolytic Catalyst with High Carrier Mobility.Super-radiant mode in InAs-monolayer-based Bragg structures.The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric.A new thiophenyl pyrazoline fluorescent probe for Cu2+ in aqueous solution and imaging in live cell.A new phase of solid iodine with different molecular covalent bonds Structure and thermal fluctuation of one-dimensional AgO chains on Ag(110) surfaces studied with density functional theory and Monte Carlo simulations.Photonic-plasmonic hybrid single-molecule nanosensor measures the effect of fluorescent labels on DNA-protein dynamics Ab initio quantum chemistry: methodology and applications Structure and Electronic Properties of Transition Metal Doped Kaolinite Nanoclay Does the Dirac cone exist in silicene on metal substrates?Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations.Tl(VO)2O2(IO3)3: a new polar material with a strong SHG response.A lead-halide perovskite molecular ferroelectric semiconductor Modeling of switching mechanism in GeSbTe chalcogenide superlattices.Structural, mechanical, and electronic properties of Rh2B and RhB2: first-principles calculations.Bottom-Up Fabrication of Single-Layered Nitrogen-Doped Graphene Quantum Dots through Intermolecular Carbonization Arrayed in a 2D Plane.K2 Au(IO3)5 and β-KAu(IO3)4: Polar Materials with Strong SHG Responses Originating from Synergistic Effect of AuO4 and IO3 Units.Design Principles of Inert Substrates for Exploiting Gold Clusters' Intrinsic Catalytic Reactivity.Investigating the Interaction of Fe Nanoparticles with Lysozyme by Biophysical and Molecular Docking Studies.Synthesis of one-molecule-thick single-crystalline nanosheets of energetic material for high-sensitive force sensor Structure and mechanical properties of tantalum mononitride under high pressure: A first-principles study.Elastic, magnetic and electronic properties of iridium phosphide Ir2P Partial Oxidized Arsenene: Emerging Tunable Direct Bandgap Semiconductor.Catalytic Effects of Cr on Nitridation of Silicon and Formation of One-dimensional Silicon Nitride Nanostructure.Use of Single-Layer g-C3N4/Ag Hybrids for Surface-Enhanced Raman Scattering (SERS).Multilayer Dye Aggregation at Dye/TiO2 Interface via π…π Stacking and Hydrogen Bond and Its Impact on Solar Cell Performance: A DFT Analysis Investigation of low-resistivity from hydrogenated lightly B-doped diamond by ion implantation Approaching an organic semimetal: Electron pockets at the Fermi level for a p-benzoquinonemonoimine zwitterion.First-principles study of the electronic and optical properties of a new metallic MoAlB.Nitrogen concentration driving the hardness of rhenium nitrides.Nano-photocatalytic materials: possibilities and challenges.Aqueous solutions: state of the art in ab initio molecular dynamics.Self-Ordered Titanium Dioxide Nanotube Arrays: Anodic Synthesis and Their Photo/Electro-Catalytic Applications.

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P2860

First-principles simulation: ideas, illustrations and the CASTEP code

http://www.wikidata.org/entity/Q56168767

description

im März 2002 veröffentlichter wissenschaftlicher Artikel

@de

wetenschappelijk artikel

@nl

наукова стаття, опублікована в березні 2002

@uk

name

First-principles simulation: ideas, illustrations and the CASTEP code

@en

First-principles simulation: ideas, illustrations and the CASTEP code

@nl

type

label

First-principles simulation: ideas, illustrations and the CASTEP code

@en

First-principles simulation: ideas, illustrations and the CASTEP code

@nl

prefLabel

First-principles simulation: ideas, illustrations and the CASTEP code

@en

First-principles simulation: ideas, illustrations and the CASTEP code

@nl

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P1433

Journal of Physics: Condensed Matter

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First-principles simulation: ideas, illustrations and the CASTEP code

@en

P2093

M C Payne

http://www.w3.org/2001/XMLSchema#string

M D Segall

http://www.w3.org/2001/XMLSchema#string

M J Probert

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P J Hasnip

http://www.w3.org/2001/XMLSchema#string

Philip J D Lindan

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S J Clark

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2717-2744

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scholarly article

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10.1088/0953-8984/14/11/301

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11

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14

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Chris J Pickard

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2002-03-08T00:00:00Z

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230955572

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