Analysis of bonding properties in molecular ground and excited states by a Cohen-type bond order.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 747, doi. 10.1002/qua.560240616
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- Article
Works matching IS 00207608 AND DT 1983 AND VI 24
Results: 170
1
2
Ab initio calculation of the heptamer (NH.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 687, doi. 10.1002/qua.560240612
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- Article
3
Ordering of Kekulé structures using nonadjacent numbers.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 571, doi. 10.1002/qua.560240605
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- Article
4
A Hermitean reformulation of the Born-Oppenheimer nonadiabatic coupling terms for diatomic molecules.
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- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 627, doi. 10.1002/qua.560240609
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- Article
5
Shaping the density to fit one-electron properties: Constrained.
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- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 651, doi. 10.1002/qua.560240611
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- Article
6
On the concept of 'Partitions' in the perturbation theory of n-electron systems.
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- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 551, doi. 10.1002/qua.560240604
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7
On the Sanibel coefficients in the expansion of spin-projected slater determinants.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 729, doi. 10.1002/qua.560240615
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8
Electron correlation effects on magnetic properties of BH.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 623, doi. 10.1002/qua.560240608
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- Article
9
Calculation in k space of integrals arising in the theory of Van der Waals forces. II. Formulas for arbitrary atoms.
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- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 633, doi. 10.1002/qua.560240610
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- Article
10
Basis set quality. II. Information theoretic appraisal of various s- orbitals.
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- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 527, doi. 10.1002/qua.560240603
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- Article
11
Perturbation theory and electron correlation in extended systems: Cyclic polyene model.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 707, doi. 10.1002/qua.560240614
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- Article
12
Projected BCS Tamm-Dancoff method for molecular electronic structures.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 603, doi. 10.1002/qua.560240607
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- Article
13
A molecular geometry invariant property of energy level set boundaries in z space.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 523, doi. 10.1002/qua.560240602
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- Publication type:
- Article
14
SCF and CI Studies of Hund’s Rules for the Effects of Electronic Correlation and Delocalization. I.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 593, doi. 10.1002/qua.560240606
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- Publication type:
- Article
15
A possible interpretation of atomic valency as a spontaneously broken symmetry response.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 697, doi. 10.1002/qua.560240613
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- Article
16
Ab initio molecular fragment calculations with pseudopotentials: Model peptide studies.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. 767, doi. 10.1002/qua.560240617
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- Article
17
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 6, p. fmi, doi. 10.1002/qua.560240601
- Publication type:
- Article
18
The electronic structure and properties of nonmetallic rare earth monochalcogenides.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 5, p. 429, doi. 10.1002/qua.560240502
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- Article
19
Theoretical study of the interaction of tetramethylammonium with double-stranded oligonucleotides.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 5, p. 491, doi. 10.1002/qua.560240506
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- Article
20
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 5, p. fmi, doi. 10.1002/qua.560240501
- Publication type:
- Article
21
Semiempirical MO study of pyruvate substrate behavior in the active center of lactate dehydrogenase.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 5, p. 479, doi. 10.1002/qua.560240505
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- Publication type:
- Article
22
Stability properties of closed-shell restricted Hartree-Fock solutions for electronic systems in the framework of the projected Hartree-Fock method and their utilization.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 5, p. 453, doi. 10.1002/qua.560240504
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- Article
23
Continued fractions for the stirling expansion revisited.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 5, p. 521, doi. 10.1002/qua.560240508
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24
Unusual random walks.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 5, p. 435, doi. 10.1002/qua.560240503
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25
Violations of the noncrossing rule due to special symmetry and alternance.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 5, p. 509, doi. 10.1002/qua.560240507
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- Publication type:
- Article
26
Discrete and continuum contributions to multipole polarizabilities and shielding factors of hydrogen.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 4, p. 345, doi. 10.1002/qua.560240403
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- Article
27
Bond length alternation in cyclic polyenes. III. Alternant molecular orbital method.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 4, p. 411, doi. 10.1002/qua.560240407
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28
Quasidegenerate coupled-cluster approach with hermitian model hamiltonian.
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- International Journal of Quantum Chemistry, 1983, v. 24, n. 4, p. 335, doi. 10.1002/qua.560240402
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29
Bond length alternation in cyclic polyenes. II. Unrestricted hartree-fock method.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 4, p. 395, doi. 10.1002/qua.560240406
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30
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 4, p. fmi, doi. 10.1002/qua.560240401
- Publication type:
- Article
31
Bond length alternation in cyclic polyenes. I. Restricted Hartree-Fock method.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 4, p. 373, doi. 10.1002/qua.560240405
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- Article
32
On the electrostatic properties of papain in relation to its enzymatic activity.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 4, p. 353, doi. 10.1002/qua.560240404
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33
Protonation of aminopyrone: A four centers problem, CNDO/2 versus MNDO study.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 4, p. 425, doi. 10.1002/qua.560240408
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- Article
34
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 3, p. fmi, doi. 10.1002/qua.560240301
- Publication type:
- Article
35
Ab initio studies of hydrogen bond formation in methyl cyanide or methyl isocyanide and methanol systems.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 3, p. 317, doi. 10.1002/qua.560240305
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- Publication type:
- Article
36
On the use of a MO polarized basis for the analysis of the interaction energy in molecular interactions: Application to amine complexes.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 3, p. 307, doi. 10.1002/qua.560240304
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- Publication type:
- Article
37
Method of recurrent construction of Löwdin spin-adapted wave functions. III. Löwdin basis and its permutation symmetry: Evaluation of overlap integrals.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 3, p. 279, doi. 10.1002/qua.560240303
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38
Letter to the Editor: Constraints on boundary conditions for enclosed systems due to real energy eigenvalues.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 3, p. 333, doi. 10.1002/qua.560240307
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39
Density functionals for coulomb systems.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 3, p. 243, doi. 10.1002/qua.560240302
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- Article
40
Vibronic coupling of electronic states. III. The definitive breakdown of the CBO potential picture within the framework of our model.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 3, p. 327, doi. 10.1002/qua.560240306
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- Publication type:
- Article
41
Perturbation theory for open-shell systems: Simulation of the UHF states by means of the perturbed RHF wave functions.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 2, p. 141, doi. 10.1002/qua.560240202
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- Publication type:
- Article
42
Symmetry breaking in the Hartree-Fock approximation for binuclear transition metal compounds-a theoretical investigation based on a variable model operator.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 2, p. 185, doi. 10.1002/qua.560240206
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- Article
43
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 2, p. fmi, doi. 10.1002/qua.560240201
- Publication type:
- Article
44
Discussion of several analytical approximate expressions for the eigenvalues of the bounded harmonic oscillator and hydrogen atom.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 2, p. 169, doi. 10.1002/qua.560240205
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- Publication type:
- Article
45
Comments on energy minimization in subspaces of coordinates and on 'chemical hysteresis'.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 2, p. 161, doi. 10.1002/qua.560240204
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- Article
46
Erratum.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 2, p. 241, doi. 10.1002/qua.560240208
- Publication type:
- Article
47
Electron-phonon coupling detection in infrared spectra of ion-radical salts based on dibenztetrathiofulvalen.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 2, p. 149, doi. 10.1002/qua.560240203
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- Publication type:
- Article
48
Electronic states of molecular and atom clusters. By Giuseppe Del Re, Gaston Berthier, and Josiane Serre. Lecture Notes In Chemistry No. 13, Springer Verlag, Berlin, 1980. ISBN 3-540-09738-4. 177 pages.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 2, p. 239, doi. 10.1002/qua.560240207
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- Publication type:
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49
Second- and higher-order convergence in linear and nonlinear multiconfigurational Hartree-Fock theory.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 1, p. 25, doi. 10.1002/qua.560240104
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- Article
50
Electrons and valence: Development of the theory, 1900-25. By Anthony N. Stranges, Texas A + M University Press, College Station, 1982. Price: $28.50.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 24, n. 1, p. 136, doi. 10.1002/qua.560240115
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- Publication type:
- Article