Calculation of the determinant of the adjacency matrix and the stability of conjugated molecules.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1539, doi. 10.1002/qua.560180622
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- Article
Works matching IS 00207608 AND DT 1980 AND VI 18
Results: 340
1
2
Absorption spectrum of manganian andalusite: Cluster calculation by an ab initio method.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1473, doi. 10.1002/qua.560180611
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- Article
3
Theoretical study of substituent effects on the acidity of the methyl group: Structure of anions CH<sub>2</sub> X<sup>−</sup>.
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- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1371, doi. 10.1002/qua.560180604
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- Article
4
Addenda and errata.
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- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1489, doi. 10.1002/qua.560180615
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- Article
5
Fourth-order diagrammatic MB- RSPT calculations of the correlation energy: N<sub>2</sub>, CO, F<sub>2</sub> and the reaction energy of the process ½F<sub>2</sub> + ½H<sub>2</sub> = HF.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1431, doi. 10.1002/qua.560180608
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- Article
6
Theoretical model for the phase transition of a membrane as a multicomponent system.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1517, doi. 10.1002/qua.560180619
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- Article
7
Orbital contributions to some two-electron properties.
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- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1465, doi. 10.1002/qua.560180610
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- Article
8
Modified PCILO method. II. Second-order energy and geometry of transition-metal halides.
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- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1361, doi. 10.1002/qua.560180603
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- Article
9
Variational function of the Padé type for the ground state of the x<sup>4</sup> anharmonic oscillator.
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- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1485, doi. 10.1002/qua.560180614
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- Article
10
One-center expansion method with model potentials. I. Formulation and test calculations.
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- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1415, doi. 10.1002/qua.560180607
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- Publication type:
- Article
11
Model for the lipid monolayer-phase transitions.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1511, doi. 10.1002/qua.560180618
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- Article
12
Analyses of the electronic collective motions by means of a nonlinear dynamical equation.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1523, doi. 10.1002/qua.560180620
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- Article
13
CNDO/ INDO formalism for f block elements.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1339, doi. 10.1002/qua.560180602
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- Article
14
Comment on quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1483, doi. 10.1002/qua.560180613
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- Publication type:
- Article
15
Molecular-orbital treatment of complex cations of magnesium and beryllium with acetonitrile.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1405, doi. 10.1002/qua.560180606
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- Publication type:
- Article
16
Many-body calculation of the electric field gradient in the hydrogen molecule.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1505, doi. 10.1002/qua.560180617
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- Article
17
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. fmi, doi. 10.1002/qua.560180601
- Publication type:
- Article
18
Semiempirical molecular-orbital studies on the problem of nonclassical resonance in the homoallylic cation.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1479, doi. 10.1002/qua.560180612
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- Publication type:
- Article
19
Collision theory of bimolecular and unimolecular reactions and its experimental test.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1541, doi. 10.1002/qua.560180623
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- Publication type:
- Article
20
Padé algorithm for the computation of static and dynamic second-order properties by large-scale CI expansion.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1393, doi. 10.1002/qua.560180605
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- Publication type:
- Article
21
Classical nonlinear field theory of chemical bonding.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1491, doi. 10.1002/qua.560180616
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- Article
22
Variation of calculated single bond lengths in saturated hydrocarbon and silicon hydride molecules.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 6, p. 1449, doi. 10.1002/qua.560180609
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- Publication type:
- Article
23
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. fmi, doi. 10.1002/qua.560180501
- Publication type:
- Article
24
Ab initio Hartree-Fock and multiple-scattering Xα calculation of the g factors for CuF<sub>2</sub>.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1271, doi. 10.1002/qua.560180512
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- Publication type:
- Article
25
Multiple scattering mass operator method for molecular orbital calculations.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1165, doi. 10.1002/qua.560180505
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- Publication type:
- Article
26
Effective potential model for calculating the energy shift in the ground state of two-electron atoms.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1223, doi. 10.1002/qua.560180509
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- Article
27
Improved transformation algorithm of two-electron integrals from atomic orbital basis to a symmetry orbital basis.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1157, doi. 10.1002/qua.560180504
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- Article
28
Applicability of coupled-pair theories to quasidegenerate electronic states: A model study.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1243, doi. 10.1002/qua.560180511
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- Article
29
Average fock operators.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1207, doi. 10.1002/qua.560180508
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- Article
30
Direct configuration interaction with a reference state composed of many reference configurations.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1229, doi. 10.1002/qua.560180510
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- Publication type:
- Article
31
Concept of charge transfer: Investigation of charge transfer in the glyoxal-formamide, water dimer, and water-lithium cation systems.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1143, doi. 10.1002/qua.560180503
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- Publication type:
- Article
32
Biological response as a function of conformation, chirality, and electronic characteristics: A catecholamine study.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1309, doi. 10.1002/qua.560180514
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- Publication type:
- Article
33
Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed-shell states of homonuclear 3 d transition-metal dimers.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1187, doi. 10.1002/qua.560180507
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- Publication type:
- Article
34
High accuracy wave functions and eigenenergies for the vibration-rotation states of diatomic molecules by factorization method.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1133, doi. 10.1002/qua.560180502
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- Publication type:
- Article
35
Reduced hamiltonian orbitals. III. Unitarily invariant decomposition of hermitian operators.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1279, doi. 10.1002/qua.560180513
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- Publication type:
- Article
36
Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin-spin coupling constants.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 5, p. 1175, doi. 10.1002/qua.560180506
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- Publication type:
- Article
37
Self‐consistent approximation to the polarization propagator.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1109, doi. 10.1002/qua.560180417
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- Article
38
Simplification of an earlier MCSCF procedure for CI expansions involving orbital excitations.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1045, doi. 10.1002/qua.560180411
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- Publication type:
- Article
39
Stable and efficient algorithms for Xα multiple scattering calculations.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1091, doi. 10.1002/qua.560180415
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- Publication type:
- Article
40
Degenerate symmetry‐adapted perturbation theory. Convergence properties of perturbation expansions for excited states of H<sub>2</sub><sup>+</sup> ion.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1071, doi. 10.1002/qua.560180414
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- Publication type:
- Article
41
Toward a very simple picture of disorder effects in one‐dimensional organic conductors.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1057, doi. 10.1002/qua.560180413
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- Article
42
Shellwise virial scaling: Approximation for atomic hole states.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1049, doi. 10.1002/qua.560180412
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- Article
43
On Löwdin orthogonalization.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1101, doi. 10.1002/qua.560180416
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- Article
44
Hohenberg‐Kohn theorem.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1029, doi. 10.1002/qua.560180409
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- Publication type:
- Article
45
Permutational–symmetry‐adapted powers of representations of the point groups deduced from the unitary group.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1037, doi. 10.1002/qua.560180410
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- Publication type:
- Article
46
Self‐consistent calculation of 1s2s<sup>1</sup>S state wave function of helium.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 995, doi. 10.1002/qua.560180407
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- Publication type:
- Article
47
Graph‐theoretical analysis of molecular properties. Isomeric variations in nonanes.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 1005, doi. 10.1002/qua.560180408
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- Publication type:
- Article
48
Hydrogenic orbitals as minimum‐basis functions for SCF calculations.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 973, doi. 10.1002/qua.560180406
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- Publication type:
- Article
49
Transferable integrals in a deformation density approach to crystal orbital calculations. IV. Evaluation of angular integrals by a vector‐pairing method.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 953, doi. 10.1002/qua.560180405
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- Publication type:
- Article
50
Effect of symmetry lowering on the band structure of polyacetylene.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 4, p. 937, doi. 10.1002/qua.560180404
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- Publication type:
- Article