Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids.
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LOBSTER: A tool to extract chemical bonding from plane-wave based DFTElectronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN2 (TM = Ti, Zr, and Hf).Electronic hybridisation implications for the damage-tolerance of thin film metallic glasses.Theoretical characterization of the surface composition of ruthenium nanoparticles in equilibrium with syngas.Prediction of superconducting iron-bismuth intermetallic compounds at high pressure.The synthesis of unconventional stoichiometric compounds in the K-Br system at high pressures.Optically excited structural transition in atomic wires on surfaces at the quantum limit.High-Pressure NiAs-Type Modification of FeN.Polymorphism and electronic structure of polyimine and its potential significance for prebiotic chemistry on TitanA Review on Disorder-Driven Metal-Insulator Transition in Crystalline Vacancy-Rich GeSbTe Phase-Change Materials.A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems.Shape, electronic structure and steric effects of organometallic nanocatalysts: relevant tools to improve the synergy between theory and experiment.Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites.Phase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: a first-principles study.First-Principles Study of Chemical Mixtures of CaCl2 and MgCl2 Hydrates for Optimized Seasonal Heat Storage.Tensorial elastic properties and stability of interface states associated with Σ5(210) grain boundaries in Ni3(Al,Si).A novel stable binary BeB₂ phase [corrected].New quaternary arsenide oxides with square planar coordination of gold(I) - structure, (197)Au Mössbauer spectroscopic, XANES and XPS characterization of Nd10Au3As8O10 and Sm10Au3As8O10.Superconductivity Induced by Oxygen Doping in Y2 O2 Bi.Origin of extraordinary stability of square-planar carbon atoms in surface carbides of cobalt and nickel.Scaling Relations for Acidity and Reactivity of Zeolites.Characterizing the geometric and electronic structure of defects in the "29" copper surface oxide.Unexpected Ge-Ge Contacts in the Two-Dimensional Ge4 Se3 Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function.Cesium Platinide Hydride 4Cs2 Pt⋅CsH: An Intermetallic Double Salt Featuring Metal Anions.Two-Dimensional Haeckelite NbS2 : A Diamagnetic High-Mobility Semiconductor with Nb4+ Ions.Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition.Electronic and Magnetic Properties of Encapsulated MoS2 Quantum Dots: The Case of Noble Metal Nanoparticle Dopants.Automated first-principles mapping for phase-change materials.Theoretical and experimental investigation on structural, electronic and magnetic properties of layered Mn5O8.Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate.Domain overlap matrices from plane-wave-based methods of electronic structure calculation.Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.A combined computational and experimental investigation of Mg doped α-Fe2O3.Ultrastrong Boron Frameworks in ZrB12 : A Highway for Electron Conducting.How molecular is the chemisorptive bond?A DFT+U study on the contribution of 4f electrons to oxygen vacancy formation and migration in Ln-doped CeO2.A projection-free method for representing plane-wave DFT results in an atom-centered basis.The development of two dimensional group IV chalcogenides, blocks for van der Waals heterostructures.Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts.High-throughput exploration of thermoelectric and mechanical properties of amorphous NbO2 with transition metal additions
P2860
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P2860
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
@zh-hant
name
Analytic projection from plane ...... al-bonding analysis in solids.
@en
Analytic projection from plane ...... al-bonding analysis in solids.
@nl
type
label
Analytic projection from plane ...... al-bonding analysis in solids.
@en
Analytic projection from plane ...... al-bonding analysis in solids.
@nl
prefLabel
Analytic projection from plane ...... al-bonding analysis in solids.
@en
Analytic projection from plane ...... al-bonding analysis in solids.
@nl
P2860
P356
P1476
Analytic projection from plane ...... al-bonding analysis in solids.
@en
P2093
Andrei L Tchougréeff
Stefan Maintz
P2860
P304
P356
10.1002/JCC.23424
P577
2013-09-10T00:00:00Z