Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. fmi, doi. 10.1002/qua.560300601
- Publication type:
- Article
Works matching IS 00207608 AND DT 1986 AND VI 30
Results: 183
1
2
Atomic Thomas-Fermi theory and electron subshell filling.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 831, doi. 10.1002/qua.560300612
- By:
- Publication type:
- Article
3
Quantitative measures of similarity between pharmacologically active compounds.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 763, doi. 10.1002/qua.560300605
- By:
- Publication type:
- Article
4
Solitons in molecular systems. By A.S. Davydov, Reidel, Dordrect, 1985.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 869, doi. 10.1002/qua.560300616
- By:
- Publication type:
- Article
5
A theoretical study of N-nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'-dimethyl nitrosamine.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 751, doi. 10.1002/qua.560300604
- By:
- Publication type:
- Article
6
The quality of s-orbitals determined by least-squares fitting and constrained variational methods.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 717, doi. 10.1002/qua.560300602
- By:
- Publication type:
- Article
7
From determinants to spin eigenfunctions-a simple algorithm.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 799, doi. 10.1002/qua.560300609
- By:
- Publication type:
- Article
8
The correlation effects at a local level. CI partitions.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 845, doi. 10.1002/qua.560300613
- By:
- Publication type:
- Article
9
Mathematics and computational concepts in chemistry. Edited by Nenad Trinajstić, Wiley, 1985.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 867, doi. 10.1002/qua.560300615
- By:
- Publication type:
- Article
10
Experimental and theoretical studies of small-angle electron scattering by the water molecule.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 821, doi. 10.1002/qua.560300611
- By:
- Publication type:
- Article
11
Dynamical analysis of correlated wavefunctions.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 853, doi. 10.1002/qua.560300614
- By:
- Publication type:
- Article
12
Energy expressions for atomic configurations in the L-S coupling scheme.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 783, doi. 10.1002/qua.560300607
- By:
- Publication type:
- Article
13
Orbitals, terms and states. BY Malcom Gerloch. Wiley, Chichester, 1986.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 873, doi. 10.1002/qua.560300618
- By:
- Publication type:
- Article
14
On the construction of the effective pair correlation function with the fixed zero value at the points where two electron positions coincide.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 791, doi. 10.1002/qua.560300608
- By:
- Publication type:
- Article
15
The dirac second-order equation and an improved quasirelativistic theory of atoms.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 809, doi. 10.1002/qua.560300610
- By:
- Publication type:
- Article
16
Graphical unitary group approach to arbitrary spin representations.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 737, doi. 10.1002/qua.560300603
- By:
- Publication type:
- Article
17
Degeneracy lifting in graphite and boron nitride: A perturbational approach.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 769, doi. 10.1002/qua.560300606
- By:
- Publication type:
- Article
18
Vibronic coupling. BY G. Fischer, Academic, London, 1984.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 6, p. 871, doi. 10.1002/qua.560300617
- By:
- Publication type:
- Article
19
Theoretical study of lithium-fluoride and lithium-chloride ion pairs in aqueous solution. An SCF-CNDO/2 approach including continuum solvent effects.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 581, doi. 10.1002/qua.560300503
- By:
- Publication type:
- Article
20
Announcement.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 715, doi. 10.1002/qua.560300514
- Publication type:
- Article
21
Exact results on homopolar singlet excitation energies of the hubbard model for linear polyenes.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 633, doi. 10.1002/qua.560300507
- By:
- Publication type:
- Article
22
Vibronic interaction in one-dimensional polymer.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 575, doi. 10.1002/qua.560300502
- By:
- Publication type:
- Article
23
Analytical force constant calculation as a minimization problem.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 713, doi. 10.1002/qua.560300513
- By:
- Publication type:
- Article
24
Energies of optical excitations and ionization potentials for hydrocarbons with multiple bonds according to results of the DVM- X<sub>α</sub> calculations.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 625, doi. 10.1002/qua.560300506
- By:
- Publication type:
- Article
25
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. fmi, doi. 10.1002/qua.560300501
- Publication type:
- Article
26
Extended-Koopmans - theorem approach to ab initio calculations upon the ground state and first excited state of the LiH anion.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 617, doi. 10.1002/qua.560300505
- By:
- Publication type:
- Article
27
Nitromethane dimer potential energy surface studies.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 695, doi. 10.1002/qua.560300512
- By:
- Publication type:
- Article
28
An intermolecular potential function for the Fe(II)-H<sub>2</sub>O system from ab initio calculations.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 663, doi. 10.1002/qua.560300509
- By:
- Publication type:
- Article
29
The variational alternant molecular orbital method for 3- D and 2- D hydrogen molecule.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 685, doi. 10.1002/qua.560300511
- By:
- Publication type:
- Article
30
Butadiene and benzene π-electron SCF ground states in the bond orbital resonance theory approach.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 591, doi. 10.1002/qua.560300504
- By:
- Publication type:
- Article
31
The electronic structure of all- trans-polyenes C<sub>2 n</sub>H<sub>2 n+2</sub>, n = 3-7.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 647, doi. 10.1002/qua.560300508
- By:
- Publication type:
- Article
32
Water-Chain intervention in the ketonization of vinyl alcohol. An ab initio study.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 467, doi. 10.1002/qua.560300403
- By:
- Publication type:
- Article
33
Rayleigh-Schrödinger perturbation theory for many-electron systems with partitioning of configurations by orders of excitation. II. Analysis of the ground-state wavefunction and energy.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 573, doi. 10.1002/qua.560300411
- By:
- Publication type:
- Article
34
Calculation of transition density matrices by nonunitary orbital transformations.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 479, doi. 10.1002/qua.560300404
- By:
- Publication type:
- Article
35
Accurate.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 563, doi. 10.1002/qua.560300408
- By:
- Publication type:
- Article
36
Angular-Momentum quantization applied to the thomas-fermi atom.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 571, doi. 10.1002/qua.560300410
- By:
- Publication type:
- Article
37
Transferability of atomic descriptions in molecules.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 671, doi. 10.1002/qua.560300510
- By:
- Publication type:
- Article
38
Spin and charge densities from Hiller-Sucher-Feinberg identities. Test calculations for He, B, C, N, O, and F atoms and H.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 543, doi. 10.1002/qua.560300407
- By:
- Publication type:
- Article
39
A HAM/3 study of substituted benzenes.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 453, doi. 10.1002/qua.560300402
- By:
- Publication type:
- Article
40
Structure of MCSCF electronic energy domain.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 509, doi. 10.1002/qua.560300406
- By:
- Publication type:
- Article
41
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. fmi, doi. 10.1002/qua.560300401
- Publication type:
- Article
42
On the red shift of OH stretching region vibrations in ice and water.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 495, doi. 10.1002/qua.560300405
- By:
- Publication type:
- Article
43
Note on theoretical interpretation of infrared spectra of clh and ClD in gaseous (CH.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 4, p. 567, doi. 10.1002/qua.560300409
- By:
- Publication type:
- Article
44
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 3, p. fmi, doi. 10.1002/qua.560300301
- Publication type:
- Article
45
The agp-based polarization propagator.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 3, p. 445, doi. 10.1002/qua.560300312
- By:
- Publication type:
- Article
46
Unitary group approach to general system partitioning. II. U( n) matrix element evaluation in a composite basis.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 3, p. 365, doi. 10.1002/qua.560300305
- By:
- Publication type:
- Article
47
Analytical force constant calculation as a minimization problem.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 3, p. 433, doi. 10.1002/qua.560300309
- By:
- Publication type:
- Article
48
A chemically useful definition of electron difference densities.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 3, p. 439, doi. 10.1002/qua.560300311
- By:
- Publication type:
- Article
49
Unitary group approach to general system partitioning. I. Calculation of U( n = n<sub>1</sub> + n<sub>2</sub>): U( n<sub>1</sub>) × u( n<sub>2</sub>) reduced matrix elements and reduced wigner coefficients.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 3, p. 327, doi. 10.1002/qua.560300304
- By:
- Publication type:
- Article
50
Alternative derivation of perturbation expansions in the projection operator formalism.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 3, p. 421, doi. 10.1002/qua.560300308
- By:
- Publication type:
- Article