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  • 1
    Electronic Resource
    Electronic Resource
    Study of the Activity of Ga-ZSM-5 in the de-NOx Process by a Combination of Quantum Chemistry, Molecular Dynamics, and Computer Graphics Methods (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 12461-12465 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100033a015
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  • 2
    Electronic Resource
    Electronic Resource
    Density functional theory calculations of the reaction pathway for methane activation on a gallium site in metal exchanged ZSM-5 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2102-2108 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional theory is used to describe the reaction profile for methane dissociation on Ga-exchanged ZSM-5. Stable structures on the reaction pathway are characterized as weakly adsorbed methane molecule and the C–H dissociation product. The transition state is also explicitly defined and optimized. The nonlocal density functional approximation is invoked to calculate the energy parameters of the reaction. The activation barrier is estimated at about 120 kJ/mol, in excellent agreement with other similar reactions. From vibrational analysis the reaction coordinate is deduced and transformation of a methane molecule on adsorption is discussed. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469685
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  • 3
    Electronic Resource
    Electronic Resource
    On the electronic structure of the palladium monoxide and the methane adsorption: Density functional calculations (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 4098-4104 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electronic structure of the palladium monoxide and its interaction with a methane molecule has been investigated by means of density functional theory. The two triplets, 3Π and 3Σ−, lie very close in energy, with the indication at the 3Π ground state of the oxide. A methane molecule interacts with the open shell PdO and forms two stable adsorption complexes: in collinear on palladium and bridging conformations. The scission of the C–H bond in adsorbed methane requires moderate activation energy of 24.5 kcal/mol and the dissociation product is very stable, however, the singlet–triplet crossing occurs at the transition state. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471222
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  • 4
    Electronic Resource
    Electronic Resource
    On the ground electronic state of MoO+: Upgrade density functional theory calculations (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 11685-11687 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional theory calculations for MoO+ with the new BPW91 exchange-correlation functional are reported and compared to recent experimental results regarding electronic states and bonding in the cation. In variance to the local and previous versions of nonlocal functionals, BPW91 gives proper description of the ground state of MoO+ and ionization potentials of MoO in very good agreement with the experiment. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479114
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  • 5
    Electronic Resource
    Electronic Resource
    The adsorption and activation properties of precious metal clusters toward NO: a density functional study (2000)
    Springer
    Topics in catalysis 11-12 (2000), S. 271-278 
    Details
    ISSN: 1572-9028
    Keywords: density functional calculations ; adsorption states of NO ; activation of NO ; precious metal clusters ; Ir ; Pt ; Au
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Adsorption and activation properties of precious metal clusters such as Ir, Pt, and Au toward NO were investigated by means of the density functional calculations. We focused on the geometrical features of model clusters such as the shape and the number of consisting atoms that could determine the ability for the adsorption and the activation of NO. We found that the order of the energetical stability of the adsorption states of NO can be described as Ir 〉 Pt 〉 Au. It depends on neither the shape of the pentaatomic clusters nor the number of atoms in the model clusters considered. The ability of the precious metal clusters for the activation of the N–O bond were also discussed from both vibrational and geometrical points of view. The substantial activation of the N–O bond was found on both the NO/Ir5 and the NO/Pt4 systems, indicating that the specific adsorption geometries enhance the ability for the activation of the N–O bond. These results indicate that the Ir cluster has the best properties for the adsorption and activation of NO.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1027231410647
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  • 6
    Electronic Resource
    Electronic Resource
    Quintet electronic states of MoO: Gaussian density functional calculations (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 393-399 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Spin-polarized LSD calculations for MoO, both all-electron and model core potential, are reported and compared with the recent spectroscopic data. The properties of the 5Π ground state and four quintet excited states are evaluated, their agreement with the experiment was found to be quite satisfactory. One of the states, 5Σ-, is approached theoretically for the first time. © 1992 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440834
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  • 7
    Electronic Resource
    Electronic Resource
    On the electronic structure of transition-metal oxide cations:DFTCalculations for VO+ and MoO+ (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 779-785 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two transition-metal oxide diatomic cations, VO+ and MoO+ are considered in this article. Ground- and excited-state properties of the cations are derived from spin-polarized DF calculations, including spectroscopic constants and metal-oxygen bonding features. A set of ionization potentials are calculated and, for vanadium oxide, compared with photoelectron spectroscopy data and a few available ab initio calculations. All calculated properties are close to experiment, the agreement being much better than for other traditional quantum chemical calculations. Present results together with our earlier findings for neutral molecules provide an excellent confirmation of the good performance of DFT in the case of transition-metal systems. © 1995 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560614
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  • 8
    Electronic Resource
    Electronic Resource
    On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 1017-1026 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Density functional theory (DFT) calculations for the ground state and four excited quintet, two septet, and two triplet states of the molybdenum oxide molecule are reported. Equilibrium geometries and other spectroscopic constants are determined for these states and compared both with recent spectroscopic measurements and other theoretical calculations, where available. Experimental assignments of the 5II ground state and excited 5Σ+, 5Σ-, 5Δ, and B' 5II states are confirmed; also candidates for low-lying triplet3 Δ and 3Σ- and septet 7II and 7Σ+ are presented. Theoretical calculations for 5Σ-, B' 5II, and 3Σ- states are reported for the first time. The results are in many cases in better agreement with experiment than are other calculations, already at the simplest level of approximation within DFT, which confirms that this method is a useful tool for investigation of transition-metal compounds. © 1994 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520427
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  • 9
    Electronic Resource
    Electronic Resource
    Density functional study on the activation of methane over Pd2, PdO, and Pd2O clusters (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 673-682 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple functional models for elementary steps in the total oxidation of methane over supported palladium catalysts were investigated using density functional theory. Three simple cluster models were proposed, namely, the palladium dimer and PdO diatomic and linear Pd2O, to probe the mechanism of the methane activation on metallic and oxidized palladium phases, respectively. The strongest adsorption was found on Pd2, where also the C—H bond became easily activated; however, no stable product of the C—H bond scission was indicated. Similar hydrogen activation took place on Pd2O and, in addition, adsorbed methyl and OH species formed the most stable system after crossing a moderate energy barrier. The same product was previously found stable also in the case of PdO dimer but the activation barrier was high. On the Pd2O cluster, the process of energy barrier crossing was accomplished in two steps: easy formation of a free hydrogen moiety and actual oxidation, which made the overall process less demanding energetically. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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