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Theoretical approach to the evaluation of spin-only magnetic form factors for many-electron atomic systems.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 649, doi. 10.1002/qua.560280511
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- Article
Effect of some factors on the energy band structure of proteins.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 573, doi. 10.1002/qua.560280504
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- Article
The role of d orbitals in tetrahedral hybrid orbitals of oxy-ions.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 641, doi. 10.1002/qua.560280510
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- Article
Cation-ligand interactions: Reproduction of extended basis set Ab initio SCF computations by the SIBFA 2 additive procedure.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 757, doi. 10.1002/qua.560280610
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- Article
A quality test for the Hartree-Fock-Roothaan SCF wave functions.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 687, doi. 10.1002/qua.560280603
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- Article
On the evaluation of the integral 〈 p<sub> u</sub>|∂/∂ν| s〉 occurring in covalency reduction factor.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 723, doi. 10.1002/qua.560280607
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- Article
Inner projection with and without perturbation theory: The anharmonic oscillator revisited and the quadratic Zeeman effect in ground-state hydrogen.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 665, doi. 10.1002/qua.560280602
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- Article
On the electronic structure of transition-metal complexes II. Bonding characteristics in titanium chloride systems.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 715, doi. 10.1002/qua.560280606
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- Article
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. fmi, doi. 10.1002/qua.560280601
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- Article
Orbital correlation diagrams based on multiconfigurational variation of moments II. Application.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 703, doi. 10.1002/qua.560280605
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- Article
Quasirelativistic methods.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 741, doi. 10.1002/qua.560280609
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- Article
Theoretical investigations of the electronic states of porphyrins. III. Low-lying electronic states of porphinatoiron(II).
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 773, doi. 10.1002/qua.560280611
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- Article
Orbital correlation diagrams based on multiconfigurational variation of moments I. Theory.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 691, doi. 10.1002/qua.560280604
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- Article
Molecular-orbital treatment of some heterocycles with three hetero-atoms and their benzo-derivatives.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 6, p. 731, doi. 10.1002/qua.560280608
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- Article
Masthead.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. fmi, doi. 10.1002/qua.560280501
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- Article
The hydrogen molecule for a two-dimensional system.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 661, doi. 10.1002/qua.560280512
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Length dependence of the optical transition energies of the exactly solvable Hubbard model for linear polyenes.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 581, doi. 10.1002/qua.560280505
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- Article
Overlap integrals for atom-metal surface interactions.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 631, doi. 10.1002/qua.560280509
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- Article
Matrix elements between spin-bonded functions in a hole-particle formalism.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 609, doi. 10.1002/qua.560280508
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- Article
The INDO/2-AHP (average hole potential) method for excited states: Comparison with the simple INDO/2-HP (hole potential) method.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 565, doi. 10.1002/qua.560280503
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- Article
Perturbation calculation on the hydrogen atom in electric and magnetic fields.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 603, doi. 10.1002/qua.560280507
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- Article
Adiabatic SCF potential energy curves relevant to proton-oxygen molecular collisions.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 553, doi. 10.1002/qua.560280502
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Announcement.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 663, doi. 10.1002/qua.560280513
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- Article
Symmetry aspects of diatomics-in-molecules (DIM) calculations: Construction of spin-adapted bases.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 5, p. 593, doi. 10.1002/qua.560280506
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Quantum-chemical study of the relation between electronic structure and p A<sub>2</sub> in a series of 5-substituted tryptamines.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 421, doi. 10.1002/qua.560280402
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- Article
Spectral polynomials of systems with general interactions.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 481, doi. 10.1002/qua.560280406
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- Article
Masthead.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. fmi, doi. 10.1002/qua.560280401
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- Article
Bond length alternation in cyclic polyenes. VI. Coupled cluster approach with wannier orbital basis.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 459, doi. 10.1002/qua.560280405
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Applicability of nondegenerate many-body perturbation theory to quasi-degenerate electronic states. II. A two-state model.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 525, doi. 10.1002/qua.560280409
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- Article
Effect of hubbard interaction on solitonic excitations in polyacetylene.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 451, doi. 10.1002/qua.560280404
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- Article
Ab initio calculations on the barrier to pseudorotation of model 2′-deoxyfuranose and 2′-deoxy-2′-fluorofuranose rings.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 517, doi. 10.1002/qua.560280408
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Least-squares numerical Rayleigh-Ritz and minimum-variance methods for molecular calculations.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 535, doi. 10.1002/qua.560280410
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- Article
Gaussian vs. Slater representations of d orbitals: An information theoretic appraisal based on both position and momentum space properties.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 429, doi. 10.1002/qua.560280403
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Collisional transfer of rovibrational energy from quantum calculations. II. The case of LiH with He.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 4, p. 499, doi. 10.1002/qua.560280407
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First derivatives of correlated wave functions by a matrix-oriented method: Preliminary application to molecular dipole and quadrupole moments.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 411, doi. 10.1002/qua.560280308
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Correlated electron propagator theory and applications for open-shell atoms and molecules.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 335, doi. 10.1002/qua.560280303
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- Article
Theoretical studies on the interaction of proteins with base pairs. II. Effect of external H-bond interactions on the stability of guanine-cytosine and non-Watson-Crick pairs.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 399, doi. 10.1002/qua.560280307
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Molecular orbital study of the ring nitrogen basicity of various dihydrofolate reductase inhibitors.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 315, doi. 10.1002/qua.560280302
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A comparison of two group theoretical models of reaction mechanisms on potential surfaces.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 387, doi. 10.1002/qua.560280306
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- Article
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. fmi, doi. 10.1002/qua.560280301
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- Article
Supplement to spherical tensor theory of long-range interactions between two molecules.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 375, doi. 10.1002/qua.560280305
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Bond order and valence: Relations to Mulliken's population analysis.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 419, doi. 10.1002/qua.560280309
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Molecular integrals arising in the use of the Hiller-Sucher-Feinberg-Harriman identity for describing the Fermi-contact interaction.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 3, p. 349, doi. 10.1002/qua.560280304
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- Article
Masthead.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. fmi, doi. 10.1002/qua.560280201
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- Article
Maximization of atomic information-entropy sum in configuration and momentum spaces.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 311, doi. 10.1002/qua.560280212
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- Article
Energy levels of paramagnetic ions: Algebra. III. The case of d<sup> N</sup> ions in cubical symmetry.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 213, doi. 10.1002/qua.560280205
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- Article
Usage de l'Algèbre de Lie su ( n) dans l'Etude des Systèmes Quantiques à n Etats. V. Application aux Systèmes composés.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 269, doi. 10.1002/qua.560280209
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- Article
Theoretical investigation of the Na<sup>+</sup> + H<sub>2</sub> system. I. Ab initio calculations including electron correlations of potential energy hypersurface.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 297, doi. 10.1002/qua.560280211
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- Article
An MC-SCF procedure using an orthogonal transformation represented by a direct sum of two-by-two rotations.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 203, doi. 10.1002/qua.560280204
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- Article
Energies of vibrating and rotating molecules by ladder operators.
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- International Journal of Quantum Chemistry, 1985, v. 28, n. 2, p. 245, doi. 10.1002/qua.560280208
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- Article