Works matching IS 01928651 AND DT 1987 AND VI 8 AND IP 4
Results: 37
Generalized potential surfaces under inclusion of nuclear motion.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 350, doi. 10.1002/jcc.540080411
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- Article
Application of the MuMATH computer algebra system to sets of first order kinetic equations of significance in chemistry.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 442, doi. 10.1002/jcc.540080422
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Graph generators.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 522, doi. 10.1002/jcc.540080433
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On Madelung's constant.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 291, doi. 10.1002/jcc.540080404
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Character tables and symmetry eigenvectors for two C<sub>3 v</sub> rotor molecular systems.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 380, doi. 10.1002/jcc.540080415
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The shape of molecular charge distributions: Group theory without symmetry.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 462, doi. 10.1002/jcc.540080426
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Announcement.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 562, doi. 10.1002/jcc.540080437
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- Article
Implementation and applications of Gaussian 82 on a CDC Cyber 205.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 324, doi. 10.1002/jcc.540080408
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Computational aspects of master equation transformation in terms of moments.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 420, doi. 10.1002/jcc.540080419
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- Article
Chemical applications of topology and group theory. 23. A comparison of graph-theoretical and extended Hückel methods for study of bonding in octahedral and icosahedral boranes.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 341, doi. 10.1002/jcc.540080410
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- Article
The application of strictly localized geminals to the description of chemical bonds.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 436, doi. 10.1002/jcc.540080421
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Innate degree of freedom of a graph.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 516, doi. 10.1002/jcc.540080432
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Converged calculations of rotational energy transfer in HFHF collisions.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 282, doi. 10.1002/jcc.540080403
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- Article
The density amplitude ρ<sup>½</sup> and the potential which generates it.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 375, doi. 10.1002/jcc.540080414
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- Article
Numerical calculation of eigenvalues for the Schrödinger equation. III.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 459, doi. 10.1002/jcc.540080425
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- Article
Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 555, doi. 10.1002/jcc.540080436
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Coupled equations approach to multiphoton molecular processes.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 313, doi. 10.1002/jcc.540080407
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Time step error in diffusion Monte Carlo simulations: An empirical study.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 412, doi. 10.1002/jcc.540080418
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Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 489, doi. 10.1002/jcc.540080429
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Discrete models of growth and dynamical percolation in chemistry.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 428, doi. 10.1002/jcc.540080420
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- Article
Quasiperiodization in classical hyperchaos.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 510, doi. 10.1002/jcc.540080431
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Introduction.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 281, doi. 10.1002/jcc.540080402
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Linear notations and molecular graph similarity.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 367, doi. 10.1002/jcc.540080413
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On the SCF calculation of excited states: Singlet states in the two-electron problem.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 454, doi. 10.1002/jcc.540080424
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Computer enumeration and generation of physical trees.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 549, doi. 10.1002/jcc.540080435
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- Article
Centrifugal distortions in molecules: An ab initio approach with application to ozone.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 307, doi. 10.1002/jcc.540080406
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PERTURB: A special-purpose algebraic manipulation program for classical perturbation theory.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 397, doi. 10.1002/jcc.540080417
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- Article
Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)<sub>2</sub> and (HF)<sub>2</sub> additions to ethylene.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 481, doi. 10.1002/jcc.540080428
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Some methods and applications of electron density distribution analysis.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 499, doi. 10.1002/jcc.540080430
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Masthead.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. fmi, doi. 10.1002/jcc.540080401
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- Article
Analysis of the π-electronic structure of infinitely large networks. I. Some remarks on the characteristic polynomial and density of states of large polycyclic aromatic hydrocarbons.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 358, doi. 10.1002/jcc.540080412
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Open-shell coupled-cluster method: Electron affinities of Li and Na.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 448, doi. 10.1002/jcc.540080423
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Stereotopological indices for a family of chemical graphs.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 536, doi. 10.1002/jcc.540080434
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Transition structure in a diabatic surface formalism.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 296, doi. 10.1002/jcc.540080405
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Computational studies of 1,2-dithiete and dithioglyoxal.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 389, doi. 10.1002/jcc.540080416
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- Article
The modeling of chemical phenomena using topological indices.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 470, doi. 10.1002/jcc.540080427
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Simulation studies of branched polymer molecules.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 333, doi. 10.1002/jcc.540080409
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- Article