Works matching IS 1432881X AND DT 2006 AND VI 115 AND IP 4
Results: 18
A comment on “Accurate ab initio determination of binding energies for rare-gas dimers by basis set extrapolation”.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 274, doi. 10.1007/s00214-005-0013-0
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Ab initio study of structures and energies of Al<sub>2</sub>H<sub>4</sub> and Al<sub>2</sub>H.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 291, doi. 10.1007/s00214-005-0015-y
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Simple analysis of atomic reactivity: Thomas–Fermi theory with nonergodicity and gradient correction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 266, doi. 10.1007/s00214-005-0020-1
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A spin-coupled study of the Claisen rearrangement of allyl vinyl ether.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 212, doi. 10.1007/s00214-005-0007-y
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An attempt to decompose the force constants for some diatomic molecules by the derivatives of the electronic kinetic energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 276, doi. 10.1007/s00214-005-0006-z
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Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 257, doi. 10.1007/s00214-005-0002-3
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Gegenbauer polynomials in a theoretical study of the vibrational structure of the Ca<sup>+</sup>–H<sub>2</sub> system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 322, doi. 10.1007/s00214-005-0046-4
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Ab initio calculation of molecular chiroptical properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 227, doi. 10.1007/s00214-005-0001-4
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Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267].
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 330, doi. 10.1007/s00214-005-0028-6
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Parallelization of three-center electron repulsion integrals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 221, doi. 10.1007/s00214-005-0005-0
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Rapid Estimation of Basis Set Error and Correlation Energy Based on Mulliken Charges and Mulliken Matrix with the Small 6-31g* Basis Set.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 298, doi. 10.1007/s00214-005-0039-3
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Multireference configuration interaction calculations for complexes of positronium and B, C, N, and O atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 281, doi. 10.1007/s00214-005-0043-7
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Subshell-pair correlation coefficients of atoms in momentum space.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 287, doi. 10.1007/s00214-005-0044-6
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Density bifunctional theory using the mass density and the charge density.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 253, doi. 10.1007/s00214-005-0019-7
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Direct Ab Initio Dynamics Study for the Hydrogen Abstraction Reaction: CH $$_{2} ({^{3}}B_{1})$$ + H<sub>2</sub>CO $$\rightarrow $$ CH<sub>3</sub> + CHO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 205, doi. 10.1007/s00214-005-0064-2
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Ab initio interaction and spectral properties of CO<sup>+</sup>–He.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 246, doi. 10.1007/s00214-005-0009-9
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Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li<sup>+</sup> - CH<sub>3</sub>- O- (CH<sub>2</sub>- CH<sub>2</sub>- O)<sub>n</sub>- CH<sub>3</sub> ( n=3-7) conformers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 308, doi. 10.1007/s00214-005-0045-5
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The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 334, doi. 10.1007/s00214-005-0060-6
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