Works matching IS 1432881X AND DT 2011 AND VI 129 AND IP 3-5
Results: 42
Bonding in cationic MOH (M = K − La, Hf − Rn; n = 0-2): DFT performances and periodic trends.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 389, doi. 10.1007/s00214-010-0861-0
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DFT studies of reductive elimination, C-H activation and β-hydride elimination in alkyl and aryl palladium amine complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 303, doi. 10.1007/s00214-010-0775-x
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NMR shielding constants in hydrogen molecule isotopomers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 325, doi. 10.1007/s00214-010-0786-7
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Nuclear magnetic resonance parameters in water dimer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 313, doi. 10.1007/s00214-010-0782-y
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Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 331, doi. 10.1007/s00214-010-0819-2
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Spin-orbit ab initio study of two low-lying states of chloroiodomethane cation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 343, doi. 10.1007/s00214-010-0849-9
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Calculated tautomeric equilibria and X-ray structures of 2-substituted N-methoxy-9-methyl-9H-purin-6-amines.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 349, doi. 10.1007/s00214-010-0850-3
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Theoretical study of the interaction between Pt(0) and MPH fragments in complexes of the [Pt (μ-CO)(PH)]-MPH (M = Cu, Au, Ag) type.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 381, doi. 10.1007/s00214-010-0856-x
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Improved valence basis sets for divalent lanthanide 4f-in-core pseudopotentials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 367, doi. 10.1007/s00214-010-0855-y
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Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 359, doi. 10.1007/s00214-010-0851-2
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On the stability and lifetime of GaO in the gas phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 401, doi. 10.1007/s00214-010-0863-y
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Structural and electronic trends among group 15 polyhedral fullerenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 413, doi. 10.1007/s00214-010-0874-8
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Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 437, doi. 10.1007/s00214-010-0877-5
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The nuclear quadrupole moments of Pb and La.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 409, doi. 10.1007/s00214-010-0865-9
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Theoretical study of the bent U(η-CH)(CN) complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 447, doi. 10.1007/s00214-010-0879-3
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Cyclic dimers of tetrafluorobutatriene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 507, doi. 10.1007/s00214-011-0890-3
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Relativistic effects on the shielding of SnHXY and PbHXY (X, Y = F, Cl, Br and I) heavy atom-containing molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 483, doi. 10.1007/s00214-010-0886-4
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Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 423, doi. 10.1007/s00214-010-0876-6
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Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 453, doi. 10.1007/s00214-010-0880-x
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Geometries, electronic structures, and excited states of UN, NUO, and UO: a combined CCSD(T), RAS/CASPT2 and TDDFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 467, doi. 10.1007/s00214-010-0885-5
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The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 517, doi. 10.1007/s00214-011-0891-2
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Are MCDF calculations 101% correct in the super-heavy elements range?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 495, doi. 10.1007/s00214-010-0887-3
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Ab initio theoretical study of luminescence properties of Pr-doped LuO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 545, doi. 10.1007/s00214-011-0894-z
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Quantitative vibronic coupling calculations: the formyloxyl radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 527, doi. 10.1007/s00214-011-0893-0
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Effect of electron correlation on the Pa atom energy levels and electron coupling.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 555, doi. 10.1007/s00214-011-0897-9
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Relativistic effects in low-lying electronic states of iron.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 561, doi. 10.1007/s00214-011-0898-8
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Hydration of gas-phase ytterbium ion complexes studied by experiment and theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 575, doi. 10.1007/s00214-011-0900-5
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Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 567, doi. 10.1007/s00214-011-0899-7
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Basicity of bisperhalophenyl aurates toward closed-shell metal ions: metallophilicity and additional interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 593, doi. 10.1007/s00214-011-0902-3
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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf-Cn.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 603, doi. 10.1007/s00214-011-0906-z
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Divalent Pb(0) compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 615, doi. 10.1007/s00214-011-0909-9
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How accurate are electronic structure methods for actinoid chemistry?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 657, doi. 10.1007/s00214-011-0913-0
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Accurate potential energy curves for the group 12 dimers Zn, Cd, and Hg.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 651, doi. 10.1007/s00214-011-0912-1
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Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 631, doi. 10.1007/s00214-011-0911-2
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Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 625, doi. 10.1007/s00214-011-0910-3
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Computational characterization of organic photovoltaic devices.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 291, doi. 10.1007/s00214-011-0924-x
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Is rhodium tetroxide in the formal oxidation state VIII stable? a quantum chemical and matrix isolation investigation of rhodium oxides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 667, doi. 10.1007/s00214-011-0919-7
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Simulations of Xe NMR chemical shift of atomic xenon dissolved in liquid benzene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 677, doi. 10.1007/s00214-011-0930-z
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Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 685, doi. 10.1007/s00214-011-0939-3
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Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 701, doi. 10.1007/s00214-011-0946-4
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Assessment of higher-order spin-orbit effects on electronic g-tensors of d transition-metal complexes by relativistic two- and four-component methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 715, doi. 10.1007/s00214-011-0951-7
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Editorial.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 271, doi. 10.1007/s00214-011-0948-2
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- Article