Energies of dipole-bound anionic states.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 183, doi. 10.1002/(SICI)1097-461X(1997)64:2<183::AID-QUA5>3.0.CO;2-S
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Works matching IS 00207608 AND DT 1997 AND VI 64 AND IP 2
Results: 15
1
2
The role of the Jahn-Teller distortions on the structural, binding, and magnetic properties of small Fe<sub> n</sub> clusters, n≤7.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 223, doi. 10.1002/(SICI)1097-461X(1997)64:2<223::AID-QUA9>3.0.CO;2-Y
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3
Comparative AM1 study of the electronic structure of etiocholanes.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 249, doi. 10.1002/(SICI)1097-461X(1997)64:2<249::AID-QUA13>3.0.CO;2-4
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4
Ab initio propagator analysis of the valence double-ionization spectra of propyne.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 175, doi. 10.1002/(SICI)1097-461X(1997)64:2<175::AID-QUA4>3.0.CO;2-T
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5
Ionized van der Waals systems: Structure and interactions.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 211, doi. 10.1002/(SICI)1097-461X(1997)64:2<211::AID-QUA8>3.0.CO;2-Z
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6
Studies on the electronic structure and chemical bond of urea-nitrate.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 247, doi. 10.1002/(SICI)1097-461X(1997)64:2<247::AID-QUA12>3.0.CO;2-6
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7
On intra- and interpair electron correlation in LiF<sub>2</sub>.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 171, doi. 10.1002/(SICI)1097-461X(1997)64:2<171::AID-QUA3>3.0.CO;2-T
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8
Density-functional investigation of some decomposition routes of methyl nitrate.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 205, doi. 10.1002/(SICI)1097-461X(1997)64:2<205::AID-QUA7>3.0.CO;2-#
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9
An LDA calculation of the conformation and electronic structure of polytetrafluoroethylene.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 243, doi. 10.1002/(SICI)1097-461X(1997)64:2<243::AID-QUA11>3.0.CO;2-A
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10
Computation of geometries and frequencies of singlet and triplet nitromethane with density functional theory using Gaussian-type orbitals.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 263, doi. 10.1002/(SICI)1097-461X(1997)64:2<263::AID-QUA15>3.0.CO;2-A
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11
Some aspects on the development of the natural sciences and their importance for modern society and for our global environment.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 157, doi. 10.1002/(SICI)1097-461X(1997)64:2<157::AID-QUA2>3.0.CO;2-V
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12
Accurate density-functional calculations on large systems.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 193, doi. 10.1002/(SICI)1097-461X(1997)64:2<193::AID-QUA6>3.0.CO;2-R
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13
Studies of chemical hardness and chemical potential on isomers and hardness profiles of hydrogen-bonded systems.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 231, doi. 10.1002/(SICI)1097-461X(1997)64:2<231::AID-QUA10>3.0.CO;2-C
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14
Computation of some ionization potentials for second-row elements by ab initio and density functional theory methods.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 255, doi. 10.1002/(SICI)1097-461X(1997)64:2<255::AID-QUA14>3.0.CO;2-8
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15
Reaction field spectral shifts with semiempirical molecular orbital theory.
- Published in:
- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 143, doi. 10.1002/(SICI)1097-461X(1997)64:2<143::AID-QUA1>3.0.CO;2-W
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