Found: 17
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Average energy of an N-electron system in a finite-dimensional and spin-adapted model space.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 63, doi. 10.1002/(SICI)1097-461X(1997)61:1<63::AID-QUA7>3.0.CO;2-2
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Nonempirical ab initio studies on inner-sphere reorganization energies of M<sup>2+</sup>(H<sub>2</sub>O)<sub>6</sub>/M<sup>3+</sup>(H<sub>2</sub>O)<sub>6</sub> redox couples at valence basis level.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 117, doi. 10.1002/(SICI)1097-461X(1997)61:1<117::AID-QUA14>3.0.CO;2-B
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Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 11, doi. 10.1002/(SICI)1097-461X(1997)61:1<11::AID-QUA2>3.0.CO;2-7
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Traces of spin-adapted reduced density matrices.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 55, doi. 10.1002/(SICI)1097-461X(1997)61:1<55::AID-QUA6>3.0.CO;2-3
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Accurate nonrelativistic energies for <sup>2</sup> P<sup>o</sup> states of the Li isoelectronic series.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 107, doi. 10.1002/(SICI)1097-461X(1997)61:1<107::AID-QUA13>3.0.CO;2-B
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Erratum: Valence energy in variational Monte Carlo: CuH dissociation energy.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 153, doi. 10.1002/(SICI)1097-461X(1997)61:1<153::AID-QUA17>3.0.CO;2-F
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Symmetric group approach to relativistic CI. I. General formalism.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 1, doi. 10.1002/(SICI)1097-461X(1997)61:1<1::AID-QUA1>3.0.CO;2-#
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Unexpected CASSCF bistability phenomenon.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 45, doi. 10.1002/(SICI)1097-461X(1997)61:1<45::AID-QUA5>3.0.CO;2-4
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CFPHGLF calculation of <sup>3</sup> S excited states for heliumlike three-body systems.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 101, doi. 10.1002/(SICI)1097-461X(1997)61:1<101::AID-QUA12>3.0.CO;2-H
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Maximum-entropy analysis of momentum densities in diatomic molecules.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 77, doi. 10.1002/(SICI)1097-461X(1997)61:1<77::AID-QUA9>3.0.CO;2-1
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Ab initio MO study of the chlorophyll dimer in the photosynthetic reaction center. I. A theoretical treatment of the electrostatic field created by the surrounding proteins.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 137, doi. 10.1002/(SICI)1097-461X(1997)61:1<137::AID-QUA16>3.0.CO;2-B
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Using full-CI algorithms in Bethe-Goldstone-type expansions of the correlation energy.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 35, doi. 10.1002/(SICI)1097-461X(1997)61:1<35::AID-QUA4>3.0.CO;2-5
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Electron affinities of metals computed by density functional theory and ab initio methods.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 93, doi. 10.1002/(SICI)1097-461X(1997)61:1<93::AID-QUA11>3.0.CO;2-7
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Nonempirical wave functions for very large molecules. II. The PRDDO/M/FCP method.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 67, doi. 10.1002/(SICI)1097-461X(1997)61:1<67::AID-QUA8>3.0.CO;2-2
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Theoretical study of the stereoisomers of tetrahydrocannabinols.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 127, doi. 10.1002/(SICI)1097-461X(1997)61:1<127::AID-QUA15>3.0.CO;2-B
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Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 21, doi. 10.1002/(SICI)1097-461X(1997)61:1<21::AID-QUA3>3.0.CO;2-6
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The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal-ligand distances in Werner-type and organometallic complexes.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 85, doi. 10.1002/(SICI)1097-461X(1997)61:1<85::AID-QUA10>3.0.CO;2-5
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