Works matching IS 1432881X AND DT 2005 AND VI 114 AND IP 1-3
Results: 32
Wannier-type atomic orbitals for periodic systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 19, doi. 10.1007/s00214-005-0639-y
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Entanglement and phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 110, doi. 10.1007/s00214-005-0650-3
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Stochastic resonance in circadian rhythms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 46, doi. 10.1007/s00214-005-0642-3
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DFT ×TB − a unified quantum-mechanical hybrid method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 68, doi. 10.1007/s00214-005-0645-0
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Spectroscopic identification of adsorption properties of Zn<sup>2+</sup> ions at cationic positions of high-silica zeolites with distant placing of aluminium ions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 90, doi. 10.1007/s00214-005-0648-x
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Density functional theory analysis of some triple-decker sandwich complexes of iron containing cyclo-P<sub>5</sub> and cyclo-As<sub>5</sub> ligands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 213, doi. 10.1007/s00214-005-0663-y
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NO adsorption on the stoichiometric and reduced SnO<sub>2</sub>(110) surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 52, doi. 10.1007/s00214-005-0643-2
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A DFT study on the hydrated V<sub>2</sub>O<sub>5</sub>-TiO<sub>2</sub>-anatase catalyst: stability of monomeric species.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 29, doi. 10.1007/s00214-005-0640-5
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Dissociation, solvation, and dynamics of HBr in small water clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 115, doi. 10.1007/s00214-005-0651-2
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First principle σ- π energy separation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 137, doi. 10.1007/s00214-005-0654-z
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Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 145, doi. 10.1007/s00214-005-0655-y
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Chemical bonding in solids. On the generalization of the concept of bond order and valence for infinite periodical structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 208, doi. 10.1007/s00214-005-0662-z
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An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 189, doi. 10.1007/s00214-005-0660-1
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Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 153, doi. 10.1007/s00214-005-0656-x
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On the origin of Baeyer strain in molecules – an ab initio and DFT analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 222, doi. 10.1007/s00214-005-0664-x
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About the Mulliken electronegativity in DFT.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 38, doi. 10.1007/s00214-005-0641-4
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Some answers to frequently asked questions about the distortive tendencies of π-electronic system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 169, doi. 10.1007/s00214-005-0658-8
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Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 124, doi. 10.1007/s00214-005-0652-1
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How π-electron delocalisation reflects replacement of H<sup>+</sup> with Li<sup>+</sup> in variously substituted malonaldehydes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 229, doi. 10.1007/s00214-005-0665-9
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Theoretical ab initio study of the intrinsic band gap in semiconductor oxides based on modified titanium dioxides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 235, doi. 10.1007/s00214-005-0666-8
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MSINDO study of water adsorption on NiO surfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 242, doi. 10.1007/s00214-005-0667-7
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Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin–active iron(II) compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 97, doi. 10.1007/s00214-005-0649-9
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Reduced communication channels of molecular fragments and their entropy/information bond indices.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 4, doi. 10.1007/s00214-005-0638-z
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Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 76, doi. 10.1007/s00214-005-0646-z
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Generic implementation of semi-analytical CI gradients for NDDO-type methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 84, doi. 10.1007/s00214-005-0647-y
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Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 200, doi. 10.1007/s00214-005-0661-0
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Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V<sub>2</sub>O<sub>3</sub>(0001) surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 60, doi. 10.1007/s00214-005-0644-1
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Karl Jug's 65th birthday.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 2, doi. 10.1007/s00214-005-0637-0
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The 65th birthday of Karl Jug.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 1, doi. 10.1007/s00214-005-0636-1
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Adsorption of water on sodium chloride surfaces: electrostatics – guided ab initio studies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 129, doi. 10.1007/s00214-005-0653-0
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Stationary points on the energy hypersurface of the reaction O<sub>3</sub> + H<sup>•</sup>→ [<sup>•</sup>O<sub>3</sub>H]* ⇆ O<sub>2</sub> + <sup>•</sup>OH and thermodynamic functions of <sup>•</sup>O<sub>3</sub>H at G3MP2B3, CCSD(T)-CBS (W1U) and MR-ACPF-CBS levels of theory
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 182, doi. 10.1007/s00214-005-0659-7
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Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 159, doi. 10.1007/s00214-005-0657-9
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