Found: 29
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Ab initio and DFT calculations of benzaldoxime elimination kinetics in the gas phase.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1735, doi. 10.1002/qua.21715
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- Article
Improvements of parametric quantum methods with new elementary parametric functionals.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1831, doi. 10.1002/qua.21669
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Molecular dynamics simulations and hyperspherical mode analysis of NO in Kr crystals with the use of ab initio potential energy surfaces for the Kr-NO complex.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1821, doi. 10.1002/qua.21620
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Adiabatic decoupling of the reaction coordinate.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1629, doi. 10.1002/qua.21563
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Quantitative structure-antibacterial activity relationship modeling using a combination of piecewise linear regression-discriminant analysis (I): Quantum chemical, topographic, and topological descriptors.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1856, doi. 10.1002/qua.21702
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On the possible removal of nitrogen monoxide and carbon monoxide on copper ion-exchanged montmorillonite: A DFT study.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1802, doi. 10.1002/qua.21640
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Foreword.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1617, doi. 10.1002/qua.21708
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A new insight on the quantum quantitative structure-properties relationships.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1721, doi. 10.1002/qua.21703
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“The 33rd Congress of Latin Expression Quantum Chemists”.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1622, doi. 10.1002/qua.21709
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History of the Congress of Latin Expression Theoretical Chemists.
- Published in:
- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1621, doi. 10.1002/qua.21710
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- Article
Structural studies of the water tetramer.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1653, doi. 10.1002/qua.21615
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Quantum mechanical model for Maya Blue.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1664, doi. 10.1002/qua.21646
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Theoretical study of O<sub>2</sub> adsorption and CO<sub>2</sub> formation in bimetallic dimer clusters Au-M.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1796, doi. 10.1002/qua.21678
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Theoretical study of olefin oxidation process on a dioxo-μ-oxo Mo catalyst.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1674, doi. 10.1002/qua.21595
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Simulating trends in reaction path geometry as a function of external fields. A generalized electronic diabatic model for two-dimensional energy surfaces.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1810, doi. 10.1002/qua.21645
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- Article
Transition probabilities found for M + CH<sub>4</sub> reactions (M = zinc, copper).
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1645, doi. 10.1002/qua.21596
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A density functional study of CoC<sub>n</sub> (n = 1–8) clusters: Structures and stabilities.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1684, doi. 10.1002/qua.21582
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A computational study of the interactions of the caespitate molecule with water.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1772, doi. 10.1002/qua.21594
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Influence of isomorphous substitution on NO and N<sub>2</sub>O thermochemistry on Au/ZSM-5 catalyst.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1696, doi. 10.1002/qua.21581
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Theoretical investigation of isotope effects: The any-particle molecular orbital code.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1742, doi. 10.1002/qua.21584
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Exploring the reactivity of mixed ω-functionalized undecanethiol self-assembled monolayers—A DFT study.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1792, doi. 10.1002/qua.21600
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Keto-enol tautomerism in linear and cyclic β-diketones: A DFT study in vacuo and in solution.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1840, doi. 10.1002/qua.21613
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From atomic and molecular orbitals to chemical orbitals.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1758, doi. 10.1002/qua.21614
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Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1660, doi. 10.1002/qua.21572
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Water flow through nanopore.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1623, doi. 10.1002/qua.21575
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A molecular dynamics simulation of air adsorption in single-walled carbon nanotube bundles.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1714, doi. 10.1002/qua.21590
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Theoretical study of the HS (v′,j′ = 1) + O<sub>2</sub>(v″ = 0, j″ = 1) reaction.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1705, doi. 10.1002/qua.21591
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Exactly solvable quantum potentials with special functions solutions.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1750, doi. 10.1002/qua.21611
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Effects of methods and basis set on ab initio calculations of electronic transport through hydrogenated Pt nanocontacts.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1637, doi. 10.1002/qua.21636
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