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Basis-Set dependence of exterior electron distributions of molecular orbitals.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 677, doi. 10.1002/qua.560290410
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- Article
The lower valence states of linear polyenes: Locations and identifications.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 875, doi. 10.1002/qua.560290425
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- Article
Semidiffuse states of diatomic molecules: Configuration interaction studies of the lowest <sup>2</sup>Σ<sup>+</sup> and <sup>2</sup>Δ states of NS, SiF, and CCl.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 755, doi. 10.1002/qua.560290415
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- Article
High-resolution photoelectron spectrum of ozone.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 657, doi. 10.1002/qua.560290408
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- Article
Chemisorption of O and O<sub>2</sub> on Ag(110): An LCGTO- LSD cluster study.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 829, doi. 10.1002/qua.560290421
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- Article
Quantum chemistry by quantum monte carlo: Beyond ground-state energy calculations.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 589, doi. 10.1002/qua.560290403
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- Article
Bond critical points in the electronic structures of binary hydrides.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 959, doi. 10.1002/qua.560290432
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- Article
Toward the variational treatment of spin-orbit and other relativistic effects for heavy atoms and molecules.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 737, doi. 10.1002/qua.560290414
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- Article
Core-Valence correlations and relativistic effects in heavy atoms for molecular applications.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 915, doi. 10.1002/qua.560290429
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- Article
Electronic structure and chemical bonding of the dimer of bis( η<sup>5</sup>-cyclopentadienyl)ytterbium methyl.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 1017, doi. 10.1002/qua.560290436
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- Article
Semiclassical time-dependent theory of two-photon spectroscopy. The effect of dephasing in the virtual level on the two-photon excitation spectrum of isotachysterol.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 639, doi. 10.1002/qua.560290407
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- Article
Soliton defects in polyacetylene: Local-density functional results.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 793, doi. 10.1002/qua.560290418
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- Article
A structural rule of polyhedral boranes and heteroboranes.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 579, doi. 10.1002/qua.560290402
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- Article
Factors influencing proton positions in biomolecules.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 817, doi. 10.1002/qua.560290420
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- Article
Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 1001, doi. 10.1002/qua.560290435
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- Article
Generalized 1/Z expansion for heteronuclear molecules.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 949, doi. 10.1002/qua.560290431
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- Article
Structural deformations of the DNA double helix in the first stages of DNA transcription studied with a simple model.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 717, doi. 10.1002/qua.560290413
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- Article
The calculation of ligand-field multiplet states from multiple-scattering Xα wave functions.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 779, doi. 10.1002/qua.560290417
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- Article
On the minimization of the global variance in the 1-Reduced local-energy matrix.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 867, doi. 10.1002/qua.560290424
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- Article
Analysis of nonadditivity effects and estimation of many-body effects in linear water chains.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 627, doi. 10.1002/qua.560290406
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- Article
A chemically useful definition of electron difference densities.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 909, doi. 10.1002/qua.560290428
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- Article
Interatomic interactions in density functional theory.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 937, doi. 10.1002/qua.560290430
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- Article
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. fmi, doi. 10.1002/qua.560290401
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- Article
The bonding properties of MoFes clusters.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 701, doi. 10.1002/qua.560290412
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- Article
Theoretical interpretation of infrared spectra of the ClH stretching vibration in the gaseous (Ch<sub>3</sub>)<sub>2</sub>O · · · HCl complex.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 855, doi. 10.1002/qua.560290423
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- Article
Multiple bonds and re(4 f) binding energies of some rhenium halides.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 993, doi. 10.1002/qua.560290434
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- Article
Thermal motion from monte carlo simulations of aqueous ionic solutions.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 619, doi. 10.1002/qua.560290405
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- Article
Lcao- Xα calculations of rotational energy barriers-prototypes of chemical reactions.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 767, doi. 10.1002/qua.560290416
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- Article
Adiabatic coordinate separation and large N-dimensional limit in two-electron ions.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 897, doi. 10.1002/qua.560290427
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- Article
Weak intermolecular interactions: Statics and dynamics.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 663, doi. 10.1002/qua.560290409
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- Article
Ab initio calculations on the quenching of excited lithium atom by molecular hydrogen. I.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 689, doi. 10.1002/qua.560290411
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- Article
Prediction of new materials and properties of solids.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 843, doi. 10.1002/qua.560290422
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- Article
Electronic structure calculations for the molecules Si<sub>2</sub> and Ge<sub>2</sub> using all electron ab initio HF- CI methods.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 975, doi. 10.1002/qua.560290433
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- Article
Quantum mechanical treatment of biopolymers as solids: Possible implications for carcinogenesis.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 597, doi. 10.1002/qua.560290404
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- Article
Hydrogen chemisorption on, and diffusion through, palladium clusters.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 1025, doi. 10.1002/qua.560290437
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- Article
A theoretical examination of substituent effects on the detoxification reaction between glutathione and halogenated methanes.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 883, doi. 10.1002/qua.560290426
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- Article
Interpretation of the vibrational spectra of matrix-isolated uracil from scaled ab initio quantum mechanical force fields.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 799, doi. 10.1002/qua.560290419
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- Article