Works matching IS 00207608 AND DT 2000 AND VI 77 AND IP 2
Results: 11
Atomic orbital basis sets for use with effective core potentials.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 516, doi. 10.1002/(SICI)1097-461X(2000)77:2<516::AID-QUA2>3.0.CO;2-U
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Electronic structure of cations X OH.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 580, doi. 10.1002/(SICI)1097-461X(2000)77:2<580::AID-QUA10>3.0.CO;2-Q
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A comparative study of DFT and traditional ab initio methodologies on the OsO<sub>4</sub> molecule.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 544, doi. 10.1002/(SICI)1097-461X(2000)77:2<544::AID-QUA6>3.0.CO;2-L
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Two-electron atomic systems confined within spheroidal boxes.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 509, doi. 10.1002/(SICI)1097-461X(2000)77:2<509::AID-QUA1>3.0.CO;2-P
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Generalization of the Dewar formula for total energies of molecules.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 534, doi. 10.1002/(SICI)1097-461X(2000)77:2<534::AID-QUA5>3.0.CO;2-P
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Nonlinear optical study of the five IPR isomers of C<sub>78</sub> generated by capping C<sub>72</sub> through C<sub>6</sub>.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 574, doi. 10.1002/(SICI)1097-461X(2000)77:2<574::AID-QUA9>3.0.CO;2-9
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Degree of electron-nuclear entanglement in molecular states.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 526, doi. 10.1002/(SICI)1097-461X(2000)77:2<526::AID-QUA4>3.0.CO;2-N
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Ab initio molecular orbital theory study of GaAs clusters: The geometry.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 563, doi. 10.1002/(SICI)1097-461X(2000)77:2<563::AID-QUA8>3.0.CO;2-G
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Exchange and correlation energy in density functional theory.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 521, doi. 10.1002/(SICI)1097-461X(2000)77:2<521::AID-QUA3>3.0.CO;2-4
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Density functional calculations on CO attached to Pt<sub> n</sub>Ru<sub>(10− n)</sub> ( n = 6-10) clusters.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 589, doi. 10.1002/(SICI)1097-461X(2000)77:2<589::AID-QUA11>3.0.CO;2-E
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Numerical solution of eigenvalue problems by means of a wavelet-based Lanczos decomposition.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 552, doi. 10.1002/(SICI)1097-461X(2000)77:2<552::AID-QUA7>3.0.CO;2-N
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