Works matching IS 1432881X AND DT 2006 AND VI 115 AND IP 5
Results: 14
On the nature of oxoiron (IV) intermediate in dioxygen activation by non-heme enzymes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 348, doi. 10.1007/s00214-005-0047-3
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Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 354, doi. 10.1007/s00214-005-0063-3
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Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 391, doi. 10.1007/s00214-005-0073-1
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Theoretical Study of Sticking Processes on Molecular Models of Silica Surfaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 379, doi. 10.1007/s00214-006-0075-7
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Structural and Electronic Characterization of Antioxidants from Marine Organisms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 361, doi. 10.1007/s00214-006-0077-5
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Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 385, doi. 10.1007/s00214-006-0080-x
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Systematic Sequences of Geometric Relativistic Basis Sets. I: s- and p-Block Elements up to Xe.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 398, doi. 10.1007/s00214-006-0120-6
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Information Theory, the Shape Function, and the Hirshfeld Atom.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 370, doi. 10.1007/s00214-006-0121-5
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Conformational Analysis of 2,2′-bifuran: Correlated High-level Ab initio and DFT Results.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 427, doi. 10.1007/s00214-006-0123-3
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Structure and Stability of Isomers of the Promising Interstellar Molecule PC<sub>3</sub>O.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 410, doi. 10.1007/s00214-006-0122-4
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CO<sub>2</sub> Activation by Zr<sup>+</sup> and ZrO<sup>+</sup> in Gas Phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 434, doi. 10.1007/s00214-006-0124-2
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Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 441, doi. 10.1007/s00214-006-0126-0
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The Silicon Carbonyls Revisited: On the Existence of a Planar Si(CO)<sub>4</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 448, doi. 10.1007/s00214-006-0127-z
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Assignment of the First Photoelectron Band of CH<sub>3</sub>CHBr(X<sup>2</sup>A) Using Ab-initio and Density Functional Theory (DFT) Computational Calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 343, doi. 10.1007/s00214-005-0034-8
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