Preface.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 567, doi. 10.1002/qua.20229
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Works matching IS 00207608 AND DT 2004 AND VI 99 AND IP 5
Results: 30
1
2
Two‐fluid model of superconducting condensates and spin gaps in dx2−y2‐wave high Tc cuprates from repulsive electronic correlations.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 798, doi. 10.1002/qua.20056
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3
Computing enthalpy–entropy interplay for isomeric fullerenes.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 640, doi. 10.1002/qua.20054
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4
Orientational ordering in physisorbed molecular layers induced by surface geometry and confinement.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 735, doi. 10.1002/qua.20053
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5
Exploration of the free‐energy surface of a three‐helix peptide with stochastic optimization methods.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 854, doi. 10.1002/qua.20052
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6
The (100), (110), and (111) Cu surfaces revisited by the semiempirical LCAO method.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 713, doi. 10.1002/qua.20050
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7
Electronic and electrical response of arrays of metallic quantum dots.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 743, doi. 10.1002/qua.20047
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8
Density functional theory for superconductors.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 790, doi. 10.1002/qua.20044
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9
Ab‐initio study of the structural phase transition of SrSe and SrTe under pressure.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 828, doi. 10.1002/qua.20042
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10
First‐principle calculations for the active centers in vanadium‐containing chloroperoxidase and its functional models: Geometrical and spectral properties.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 864, doi. 10.1002/qua.20040
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11
Structure of stable double‐ionic model water clusters of quaternary alkylammonium surfactants with some monovalent counterions as derived by the DFT method.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 724, doi. 10.1002/qua.20038
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12
Ab initio study of the ammonia–ammonia dimer: BSSE‐free structures and intermolecular harmonic vibrational frequencies.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 585, doi. 10.1002/qua.20037
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13
Magnetic interactions in nonalternant mixed molecular radical crystals and mixed ion radical crystals.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 667, doi. 10.1002/qua.20034
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14
Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 695, doi. 10.1002/qua.20032
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15
Computations of the catalytic effects in the stone–wales fullerene isomerizations: N and CN agents.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 634, doi. 10.1002/qua.20030
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16
Quantum dynamical manifolds: Pair states in high‐temperature superconductivity.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 758, doi. 10.1002/qua.20028
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17
Simulation of liquid water using a high‐rank quantum topological electrostatic potential.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 685, doi. 10.1002/qua.20025
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18
Resonant tunneling probabilities for an N‐terminal junction by the flux averaging method.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 752, doi. 10.1002/qua.20024
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19
Magnetically quantized continuum distorted‐wave theory in atomic and molecular collisions.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 569, doi. 10.1002/qua.10867
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20
First‐principles calculation of formation energy of neutral point defects in perovskite‐type BaTiO3.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 824, doi. 10.1002/qua.10863
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21
Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low‐dimensional magnetic systems.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 805, doi. 10.1002/qua.10862
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22
Rotational and alignment effects in a wave packet calculation for the Cl + H2 reaction.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 577, doi. 10.1002/qua.10857
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23
Theoretical study of hydrogenation of thiouracils and their base pairs with adenine.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 841, doi. 10.1002/qua.10856
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24
Tight‐binding parameterization of transition and noble metal clusters.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 654, doi. 10.1002/qua.10850
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25
Ab initio study of the CH3O2 self‐reaction in gas phase: Elucidation of the CH3O2 CH3O2 → 2CH3O O2 pathwayThe identification of commercial equipment or materials does not imply recognition or endorsement by the National Institute of Standards and Technology, nor does it imply that the material or equipment identified are necessarily the best available for the purpose.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 605, doi. 10.1002/qua.10848
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26
Density functional theory study of point defects in the Si—SiO2 system and in substoichiometric titanium dioxide TiO2−x.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 677, doi. 10.1002/qua.10846
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27
Double‐electron capture processes in charge transfer reactions.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 628, doi. 10.1002/qua.10843
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28
Quantum dynamics of clusters on experimental potential energy surfaces: Triplet and quintet O2‐O2 surfaces and dimers of para‐N2 with ortho‐ and para‐N2 and with O2.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 616, doi. 10.1002/qua.10841
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29
Analytic–numerical approach to calculate electronic nonadiabatic coupling terms: Study of the C2H molecule and the H2 + H system.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 594, doi. 10.1002/qua.10840
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30
Effect of static electric field on the HF band structure of a guanine stack.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 833, doi. 10.1002/qua.10839
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