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A van der Waals density functional study00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37454]], camposKey:1932-7447 2015-05-21 Structural, vibrational, and magnetic properties of FeCoO<inf>n</inf><sup>0/+</sup> (n = 1-6) bimetallic oxide clusters1120011209, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37460]], camposKey:1463-9076 2014-09-17 Structure, fragmentation patterns, and magnetic properties of small cobalt oxide clusters2173221741, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37461]], camposKey:0021-9606 2014-05-07 Titanium embedded cage structure formation in AlnTi+ clusters and their interaction with Ar00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37462]], camposKey:1089-5639 2014-04-24 Structural and electronic properties of TMn[(BN) 3H6]m complexes with TM = Co (n, m = 1-3) and with TM = Fe, Ni, Ru, Rh, Pd (n = m = 1-3)29762983, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37465]], camposKey:0021-9606 2013-12-07 Theoretical study of AlnV+ clusters and their interaction with Ar00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37466]], camposKey:1463-9076 2013-09-14 Antiferromagnetic-like coupling in the cationic iron cluster of thirteen atoms1445814464, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70378]], camposKey:0254-0584 2013-04-15 Adsorption of H, H2, and H2O inside and outside of (M@Si16F)6 tubelike aggregates and wires (M = V, Ta). 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N = 1,4-7; M = 1-2)510519, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70382]], camposKey:0020-7608 2011-02-01 Theoretical study of the structural and electronic properties of aggregates, wires, and bulk phases formed from M@Si16 superatoms (M = Sc-, Ti, V+)444462, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70383]], camposKey:1932-7447 2011-01-20 Study of the structural and electronic properties of [Ti@Si 16]n, [Sc@Si16K] n, and [V@Si 16F] n (n ¿ 9) aggregates from first principles335350, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70384]], camposKey:0259-9791 2010-07-01 Trends in the formation of aggregates and crystals from M@Si16 clusters: A study from first principle calculations109117, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37492]], camposKey:1089-5639 2009-12-01 Study of the structural and electronic properties of RhN and RuN clusters (N < 20) within the density functional theory1348313491, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=3966]], camposKey:1434-6060 2009-04-01 European Physical Journal D: Preface00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70385]], camposKey:1434-6060 2009-01-01 Theoretical study of the coadsorption of CO and O2 on doped cationic gold clusters MAun + (M = Ti, Fe, Au; N = 1, 6, 7)135138, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70386]], camposKey:1089-5639 2008-07-24 Theoretical study of oxygen adsorption on pure Aun-1+ and doped MAun+ cationic gold clusters for M = Ti, Fe and n = 3-766786689, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70387]], camposKey:1098-0121 2007-05-16 Theoretical study of isoelectronic Sin M clusters (M= Sc-, Ti, V+; N=14-18)00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70388]], camposKey:0927-0256 2007-05-01 Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates587592, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70389]], camposKey:1472-7978 2007-01-01 Structure and relative stability of Sin, Sin-, and doped SinM clusters (M =Sc-, Ti, V+) in the range n=14-18241256, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70390]], camposKey:1098-0121 2006-07-05 Planar and cagelike structures of gold clusters: Density-functional pseudopotential calculations00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70391]], camposKey:1520-6106 2006-06-01 Theoretical study of CO adsorption on gold/alumina substrates1044910454, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70392]], camposKey:1862-6300 2006-05-01 Theoretical study of CO adsorption on Au/alumina substrates12771283, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70393]], camposKey:1098-0121 2005-12-14 Theoretical study of structural, electronic, and magnetic properties of Aun M+ clusters (M=Sc, Ti, V, Cr, Mn, Fe, Au; N¿9)00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70394]], camposKey:0217-9792 2005-07-10 Structural properties of bimetallic clusters from density functional calculations23392344, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70395]], camposKey:0009-2614 2005-06-17 Theoretical study of O2 and CO adsorption on Aun clusters (n = 5-10)252257, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70397]], camposKey:0370-1972 2005-03-01 Adsorption and dissociation of water on relaxed alumina clusters: A first principles study807809, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=70396]], camposKey:0370-1972 2005-03-01 Density functional study of the stability and magnetic behaviour of Au nTM+ clusters (TM = Au, Sc, Ti, V, Cr, Mn, Fe; 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ifccomptador=70406]], camposKey:0953-8984 2000-05-15 Linear response to spin-dependent and spin-independent fields of alkali metal clusters43654380, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=30179]], camposKey:1098-0121 2000-01-01 Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems1363913646, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=139]], camposKey:0022-2488 1999-06-01 Slater sum for central field problems characterized by its s-wave component alone26712679, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=30200]], camposKey:1098-0121 1998-01-01 Unusual effect of interatomic interactions on magnetism: Rh adatoms on the Ag(001) surface1402014023, 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1997-01-01 Magnetism of Co nanoparticles supported on the Cu(111) substrate: Size and environment dependence445451, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=3986]], camposKey:1133-0376 1996-12-01 Density functional study of atomic ions using non-local exchange and local correlation functionals39, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1706]], camposKey:0031-9007 1996-01-01 Ab initio photoabsorption spectra and structures of small semiconductor and metal clusters247250, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=3985]], camposKey:0031-9007 1996-01-01 Erratum: Ab initio photoabsorption spectra and structures of small semiconductor and metal clusters (Physical Review Letters (1996) 77 (247))00, 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the average Hartree-Fock exchange potential for atoms91102, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37818]], camposKey:1364-2812 1994-01-01 Density functional calculation of the photoabsorption spectrum of simple metal clusters: Beyond the local-density approximation and jellium model10371044, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=3994]], camposKey:0020-7608 1994-01-01 Ionization potentials of atoms calculated with a nonlocal exchange and a local correlation functional9931010, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37575]], camposKey:0163-1829 1994-01-01 Magnetic and electronic properties of substitutional FeN cluster impurities in Cr: Transition from antiferromagnetic to ferromagnetic FeN38993906, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1766]], camposKey:0020-7608 1994-01-01 Nonlocal exchange and kinetic energy density functionals with correct asymptotic behavior for electronic systems171184, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=62854]], camposKey:0927-0256 1994-01-01 Optical response of bimetallic and doped alkali clusters509518, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=62853]], camposKey:0178-7683 1994-01-01 Optical response of bimetallic LixNa8-x(0¿x¿8) and of doped Na8Zn clusters269273, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37577]], camposKey:0163-1829 1994-01-01 Topological antiferromagnetism at Cr surfaces and interfaces1279712800, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37579]], camposKey:0021-8979 1993-12-01 Vanadium: From cluster to semi-infinite crystal62076209, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37580]], camposKey:0011-4626 1993-09-01 Geometrical and chemical environment effects on the magnetism of stepped surfaces of V and V over Fe10451050, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37581]], camposKey:0304-8853 1993-03-02 Magnetic properties of very thin V films adsorbed on Fe substrate177179, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37584]], camposKey:0163-1829 1993-01-01 Calculated sp-electron and spd-hybridization effects on the magnetic properties of small FeN clusters47424746, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37582]], camposKey:0965-9773 1993-01-01 Magnetic properties of small 3-d transition metal clusters: Role of the sp-electrons and spd-hybridization359363, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1697]], camposKey:0009-2614 1993-01-01 Non-local exchange and local Coulomb correlation energy density functionals for finite many-electron systems348353, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1720]], camposKey:0178-7683 1993-01-01 Photoabsorption cross sections of sodium clusters: electronic and geometrical effects284286, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, 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camposKey:0375-9601 1983-01-01 RELATION BETWEEN TOTAL ENERGY, ELECTRONIC POTENTIAL AT THE NUCLEUS AND CHEMICAL-POTENTIAL - APPLICATION TO THE HELIUM ISOELECTRONIC SERIES IN HARTREE-FOCK THEORY8991, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1582]], camposKey:0026-8976 1983-01-01 SIMPLE CHARGE-TRANSFER MODEL OF X-RAY-SCATTERING BY 10-ELECTRON MOLECULES789796, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37835]], camposKey:0340-2193 1982-03-01 Electronegativity of positive ions in the density functional theory3137, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1531]], camposKey:0020-7608 1982-01-01 STUDY OF AN APPROXIMATE RELATION BETWEEN THE ENERGY OF AN ATOM AND THE ELECTRONIC POTENTIAL AT THE NUCLEUS989997, 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