An all‐electron numerical method for solving the local density functional for polyatomic molecules
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Electronic structure of small copper oxide clusters: From Cu 2 O to Cu 2 O 4Silicene nanomeshAssembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complexStuffing Improves the Stability of Fullerenelike Boron ClustersRoom-temperature giant magnetoresistance over one billion percent in a bare graphene nanoribbon deviceFurther developments in the local-orbital density-functional-theory tight-binding methodCharge Distribution and Stability of Charged Carbon NanotubesStructure Determination of Isolated Metal Clusters via Far-Infrared SpectroscopyInvestigating the latent polymorphism of maleic acidPromotion of iron oxide reduction and extracellular electron transfer in Shewanella oneidensis by DMSOEfficient Synthesis of Ethanol from CH4 and Syngas on a Cu-Co/TiO2 Catalyst Using a Stepwise ReactorElectric field enhanced hydrogen storage on polarizable materials substratesEvidence of hollow golden cagesDFT study of the mechanism of the reaction of aminoguanidine with methylglyoxalPhotochemistry of 6-amino-2-azido, 2-amino-6-azido and 2,6-diazido analogues of purine ribonucleosides in aqueous solutionsRole of heme iron coordination and protein structure in the dynamics and geminate rebinding of nitric oxide to the H93G myoglobin mutant: implications for nitric oxide sensors.Structure of pleiotrophin- and hepatocyte growth factor-binding sulfated hexasaccharide determined by biochemical and computational approaches.Superconductivity in Bismuth. A New Look at an Old Problem.Visualizing cyclic peptide hydration at the single-molecule levelControl of crystallographic orientation in diamond synthesis through laser resonant vibrational excitation of precursor moleculesLow-density nanoporous phases of group-III nitrides built from sodalite cage clusters.Direct exfoliation and dispersion of two-dimensional materials in pure water via temperature control.Water-Soluble Derivatives of Octanuclear Iron-Oxo-Pyrazolato Complexes; An Experimental and Computational Study.A computational study of carbon dioxide adsorption on solid boron.Interplay between water uptake, ion interactions, and conductivity in an e-beam grafted poly(ethylene-co-tetrafluoroethylene) anion exchange membrane.Data mining for materials design: a computational study of single molecule magnet.Stability and magnetic properties of transition metal atoms endohedral BnNn (n=12-28) cages.No quenching of magnetic moment for the GenCo (n=1-13) clusters: first-principles calculations.Kondo effect in single cobalt phthalocyanine molecules adsorbed on Au(111) monoatomic steps.Guanine binding to gold nanoparticles through nonbonding interactions.Electronic and magnetic properties of manganese and iron-doped Ga(n)As(n) nanocages (n=7-12).Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions.Detection of the nanomolar level of total Cr[(iii) and (vi)] by functionalized gold nanoparticles and a smartphone with the assistance of theoretical calculation models.Structural growth behavior and polarizability of Cd(n)Te(n) (n=1-14) clusters.Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surface.Binding and docking interactions of NO, CO and O₂in heme proteins as probed by density functional theoryRemarkably efficient photocurrent generation based on a [60]fullerene-triosmium cluster/Zn-porphyrin/boron-dipyrrin triad SAM.Piezochromism and hydrochromism through electron transfer: new stories for viologen materials.The active site structure and catalytic mechanism of arsenite oxidaseA theoretical study of single-atom catalysis of CO oxidation using Au embedded 2D h-BN monolayer: a CO-promoted O₂ activation.
P2860
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P2860
An all‐electron numerical method for solving the local density functional for polyatomic molecules
description
im Januar 1990 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 1990
@uk
name
An all‐electron numerical meth ...... ional for polyatomic molecules
@en
An all‐electron numerical meth ...... ional for polyatomic molecules
@nl
type
label
An all‐electron numerical meth ...... ional for polyatomic molecules
@en
An all‐electron numerical meth ...... ional for polyatomic molecules
@nl
prefLabel
An all‐electron numerical meth ...... ional for polyatomic molecules
@en
An all‐electron numerical meth ...... ional for polyatomic molecules
@nl
P356
P1476
An all‐electron numerical meth ...... ional for polyatomic molecules
@en
P2093
P304
P356
10.1063/1.458452
P407
P577
1990-01-01T00:00:00Z