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Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116.The spin and orbital contributions to the total magnetic moments of free Fe, Co, and Ni clusters.Spin densities in two-component relativistic density functional calculations: noncollinear versus collinear approach.Communications: Adsorption of element 112 on the gold surface: many-body wave function versus density functional theory.Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case.Why spin contamination is a major problem in the calculation of spin-spin coupling in triplet biradicals.Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions.Striking reactivity of ylide-like germylene toward terminal alkynes: [4+2] cycloaddition versus C-H bond activation.Spectroscopic, Structural, and Kinetic Investigation of the Ultrafast Spin Crossover in an Unusual Cobalt(II) Semiquinonate Radical Complex.Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials.Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions.The blue Xe4+ cation: experimental detection and theoretical characterization.Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: how to quickly parallelize legacy code.On the use of effective core potentials in the calculation of magnetic properties, such as magnetizabilites and magnetic shieldings.Zero-field splittings from density functional calculations: analysis and improvement of known methods.Numerical instabilities in the computation of pseudopotential matrix elements.Density functional calculations of molecular parity-violating effects within the zeroth-order regular approximation.Electronic ground states of the V2O4+/0/- species from multireference correlation and density functional studies.Relation between different variants of the generalized Douglas-Kroll transformation through sixth order.Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations.A systematic quantum chemical investigation of the C-H bond activation in methane by gas phase vanadium oxide cation VO+.From a stable silylene to a mixed-valent disiloxane and an isolable silaformamide-borane complex with considerable silicon-oxygen double-bond character.Low-valent silicon cations with two-coordinate silicon and aromatic character.A new type of N-heterocyclic silylene with ambivalent reactivity.A heterofulvene-like germylene with a betain reactivity.Stability of gaseous thallium monofluoride as TlF0, TlF+, and TlF2+.Spectroscopic constants of gold and eka-gold (element 111) diatomic compounds: The importance of spin–orbit couplingP-N Bridged Dinuclear Rh-METAMORPhos Complexes: NMR and Computational StudiesMagnetostructural correlation in isolated trinuclear iron(iii) oxo acetate complexesStructure-Reactivity Relationships in the Hydrogenation of Carbon Dioxide with Ruthenium Complexes Bearing Pyridinylazolato LigandsPerstannylated Ammonium and Phosphonium Ions: Organometallic Onium Ions That Are also Base-Stabilized Stannylium Ions This work was supported by the Deutsche Forschungsgemeinschaft, the Ministerium für Schule, Weiterbildung und Forschung des Landesvan't Hoff-Le Bel Stranger: Formation of a Phosphonium Cation with a Planar Tetracoordinate Phosphorus AtomSelf-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methodsClosed-shell coupled-cluster theory with spin-orbit couplingTwo-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methodsTwo-component relativistic density functional theory modeling of the adsorption of element 114(eka-lead) on goldBroken symmetry approach to density functional calculation of magnetic anisotropy or zero field splittings for multinuclear complexes with antiferromagnetic couplingSpin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited StatesEditorial of the PCCP themed issue on "Physical Chemistry for Life Sciences"Mechanism of Cu/Pd-catalyzed decarboxylative cross-couplings: a DFT investigation
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description
hulumtues
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հետազոտող
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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Christoph van Wüllen
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P106
P21
P31
P496
0000-0001-7632-3437