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Geometries, Stabilities and Electronic Properties Study of Small Xnk(X=Mn, Fe, Co; N=1-8) Clusters Studied by Density Functional Theory

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Geometries, stabilities, and electronic properties of small GanTi(0,±1) (n=1–10) clusters studied by density functional theory
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Clusters of transition-metal atoms
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Alkali ions secure hydrides for catalytic hydrogenation
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Non-directed C–H arylation of electron-deficient arenes by synergistic silver and Pd 3 cluster catalysis
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The effects of nitrogen on the configurations and magnetic moments of small iron, cobalt and nickel clusters
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Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K)n (n = 1, 2) clusters
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Di-iron and nickeliron
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Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms
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Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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A study of the low-lying electronic states of Fe2 and Co2 by negative ion photoelectron spectroscopy
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Collision-induced dissociation of Fen+ (n=2–19) with Xe: Bond energies, geometric structures, and dissociation pathways
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Effective core potential methods for the lanthanides
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Density-functional thermochemistry. III. The role of exact exchange
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Collision-induced dissociation of Co+n (n=2–18) with Xe: Bond energies of cationic and neutral cobalt clusters, dissociation pathways, and structures
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Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
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Studying the impact of diagonal-doping on thermal stability of main-group metal clusters via Born Oppenheimer molecular dynamics
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Configurations, Electronic Structure and Magnetic Ordering of Small Manganese Clusters
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Equilibrium geometries, electronic structure and magnetic properties of small manganese clusters
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Density-functional study of lanthanum, ytterbium, and lutetium dimers
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Self-interaction correction to density-functional approximations for many-electron systems
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Extended-x-ray-absorption-fine-structure study of small Fe molecules isolated in solid neon
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Mass-spectrometric investigation of the stabilities and structures of Mn-O and Mn-Mg-O clusters
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Magnetic transition in Mnn (n=2–8) clusters
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Fully unconstrained density-functional study of the structures and magnetic moments of small Mnn clusters (n=2–7)
inferredcites →https://doi.org/10.1103/physrevb.75.214433openalex-extracted
Emergence of noncollinear magnetic ordering in small magnetic clusters: Mnn and As@Mnn
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Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms
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Effect of sulphur doping on manganese clusters: an ab initio study
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Geometrical, electronic, and magnetic properties of small ConAu (n = 1–9) clusters
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AB INITIO STUDY OF STRUCTURAL STABILITY AND MAGNETIC PROPERTIES OF Co n(n = 2 - 10): A STUDY BASED ON PSEUDOPOTENTIALS DFT
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Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters
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Equilibrium geometries, electronic structure and magnetic properties of ConSn (n = 1–12) clusters from density functional calculations
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Recent Advances in Mn, Fe, Co, and Ni-Catalyzed Organic Reactions
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σ-Holes on Transition Metal Nanoclusters and Their Influence on the Local Lewis Acidity
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