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

By:

Krüger, Thomas;
Jug, Karl

Publication type:

Article

Application of the MuMATH computer algebra system to sets of first order kinetic equations of significance in chemistry.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 442, doi. 10.1002/jcc.540080422

By:

Trindle, Carl

Publication type:

Article

Graph generators.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 522, doi. 10.1002/jcc.540080433

By:

Randić, Milan;
Woodworth, Wayne L.;
Kleiner, Alexander F.;
Hosoya, Haruo

Publication type:

Article

On Madelung's constant.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 291, doi. 10.1002/jcc.540080404

By:

Taylor, Keith F.

Publication type:

Article

Character tables and symmetry eigenvectors for two C3 v rotor molecular systems.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 380, doi. 10.1002/jcc.540080415

By:

Smeyers, Yves G.;
Niño, A.

Publication type:

Article

The shape of molecular charge distributions: Group theory without symmetry.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 462, doi. 10.1002/jcc.540080426

By:

Mezey, Paul G.

Publication type:

Article

Announcement.

Published in:: Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 562, doi. 10.1002/jcc.540080437
Publication type:: Article

Implementation and applications of Gaussian 82 on a CDC Cyber 205.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 324, doi. 10.1002/jcc.540080408

By:

Rauk, Arvi;
Dutler, Remo

Publication type:

Article

Computational aspects of master equation transformation in terms of moments.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 420, doi. 10.1002/jcc.540080419

By:

Gidiotis, Grigorios;
Forst, Wendell

Publication type:

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.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 341, doi. 10.1002/jcc.540080410

By:

King, R. B.

Publication type:

Article

The application of strictly localized geminals to the description of chemical bonds.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 436, doi. 10.1002/jcc.540080421

By:

Poirier, Raymond A.;
Surján, Péter R.

Publication type:

Article

Innate degree of freedom of a graph.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 516, doi. 10.1002/jcc.540080432

By:

Klein, D. J.;
Randić, M.

Publication type:

Article

Converged calculations of rotational energy transfer in HFHF collisions.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 282, doi. 10.1002/jcc.540080403

By:

Schwenke, David W.;
Truhlar, Donald G.

Publication type:

Article

The density amplitude ρ½ and the potential which generates it.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 375, doi. 10.1002/jcc.540080414

By:

March, N. H.

Publication type:

Article

Numerical calculation of eigenvalues for the Schrödinger equation. III.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 459, doi. 10.1002/jcc.540080425

By:

Neuberger, J. W.;
Noid, D. W.

Publication type:

Article

Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 555, doi. 10.1002/jcc.540080436

By:

Náray-Szabó, Gábor;
Kramer, György;
Nagy, Péter;
Kugler, Sándor

Publication type:

Article

Coupled equations approach to multiphoton molecular processes.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 313, doi. 10.1002/jcc.540080407

By:

Bandrauk, André D.;
Gélinas, Nadia

Publication type:

Article

Time step error in diffusion Monte Carlo simulations: An empirical study.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 412, doi. 10.1002/jcc.540080418

By:

Rothstein, Stuart M.;
Patil, Narayan;
Vrbik, Jan

Publication type:

Article

Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 489, doi. 10.1002/jcc.540080429

By:

Boyd, Russell J.;
Edgecombe, Kenneth E.

Publication type:

Article

Discrete models of growth and dynamical percolation in chemistry.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 428, doi. 10.1002/jcc.540080420

By:

Fraser, Simon J.

Publication type:

Article

Quasiperiodization in classical hyperchaos.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 510, doi. 10.1002/jcc.540080431

By:

Rössler, O. E.;
Hoffmann, M.

Publication type:

Article

Introduction.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 281, doi. 10.1002/jcc.540080402

By:

Mezey, Paul G.

Publication type:

Article

Linear notations and molecular graph similarity.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 367, doi. 10.1002/jcc.540080413

By:

Herndon, William C.;
Bertz, Steven H.

Publication type:

Article

On the SCF calculation of excited states: Singlet states in the two-electron problem.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 454, doi. 10.1002/jcc.540080424

By:

McCourt, Mary;
McIver, James W.

Publication type:

Article

Computer enumeration and generation of physical trees.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 549, doi. 10.1002/jcc.540080435

By:

Knop, J. V.;
Müller, W. R.;
Szymanski, K.;
Kroto, H. W.;
Trinajstić, N.

Publication type:

Article

Centrifugal distortions in molecules: An ab initio approach with application to ozone.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 307, doi. 10.1002/jcc.540080406

By:

Lohr, Lawrence L.;
Helman, A. J.

Publication type:

Article

PERTURB: A special-purpose algebraic manipulation program for classical perturbation theory.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 397, doi. 10.1002/jcc.540080417

By:

Fried, Laurence E.;
Ezra, Gregory S.

Publication type:

Article

Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)2 and (HF)2 additions to ethylene.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 481, doi. 10.1002/jcc.540080428

By:

Clavero, Carmen;
Duran, Miquel;
Lledós, Agustí;
Ventura, Oscar N.;
Bertrán, Juan

Publication type:

Article

Some methods and applications of electron density distribution analysis.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 499, doi. 10.1002/jcc.540080430

By:

Ritchie, James P.;
Bachrach, Steven M.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1987, v. 8, n. 4, p. fmi, doi. 10.1002/jcc.540080401
Publication type:: 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.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 358, doi. 10.1002/jcc.540080412

By:

Hosoya, Haruo;
Aida, Misako;
Kumagai, Reiko;
Watanabe, Kazu

Publication type:

Article

Open-shell coupled-cluster method: Electron affinities of Li and Na.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 448, doi. 10.1002/jcc.540080423

By:

Kaldor, Uzi

Publication type:

Article

Stereotopological indices for a family of chemical graphs.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 536, doi. 10.1002/jcc.540080434

By:

Millett, Kenneth C.

Publication type:

Article

Transition structure in a diabatic surface formalism.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 296, doi. 10.1002/jcc.540080405

By:

Bernardi, Fernando;
McDouall, Joseph J.W.;
Robb, Michael A.

Publication type:

Article

Computational studies of 1,2-dithiete and dithioglyoxal.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 389, doi. 10.1002/jcc.540080416

By:

Goddard, John D.

Publication type:

Article

The modeling of chemical phenomena using topological indices.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 470, doi. 10.1002/jcc.540080427

By:

Rouvray, Dennis H.

Publication type:

Article

Simulation studies of branched polymer molecules.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 333, doi. 10.1002/jcc.540080409

By:

Lipson, J. E. G.

Publication type:

Article

Works matching IS 01928651 AND DT 1987 AND VI 8 AND IP 4

Generalized potential surfaces under inclusion of nuclear motion.

Application of the MuMATH computer algebra system to sets of first order kinetic equations of significance in chemistry.

Graph generators.

On Madelung's constant.

Character tables and symmetry eigenvectors for two C<sub>3 v</sub> rotor molecular systems.

The shape of molecular charge distributions: Group theory without symmetry.

Announcement.

Implementation and applications of Gaussian 82 on a CDC Cyber 205.

Computational aspects of master equation transformation in terms of moments.

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.

The application of strictly localized geminals to the description of chemical bonds.

Innate degree of freedom of a graph.

Converged calculations of rotational energy transfer in HFHF collisions.

The density amplitude ρ<sup>½</sup> and the potential which generates it.

Numerical calculation of eigenvalues for the Schrödinger equation. III.

Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks.

Coupled equations approach to multiphoton molecular processes.

Time step error in diffusion Monte Carlo simulations: An empirical study.

Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine.

Discrete models of growth and dynamical percolation in chemistry.

Quasiperiodization in classical hyperchaos.

Introduction.

Linear notations and molecular graph similarity.

On the SCF calculation of excited states: Singlet states in the two-electron problem.

Computer enumeration and generation of physical trees.

Centrifugal distortions in molecules: An ab initio approach with application to ozone.

PERTURB: A special-purpose algebraic manipulation program for classical perturbation theory.

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.

Some methods and applications of electron density distribution analysis.

Masthead.

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.

Open-shell coupled-cluster method: Electron affinities of Li and Na.

Stereotopological indices for a family of chemical graphs.

Transition structure in a diabatic surface formalism.

Computational studies of 1,2-dithiete and dithioglyoxal.

The modeling of chemical phenomena using topological indices.

Simulation studies of branched polymer molecules.