Works matching IS 01928651 AND DT 1988 AND VI 9 AND IP 5

Results: 16

Ab initio vibrational analysis of three rotamers of 2-propen-1-imine, H2CCHHCNH, and methanimine, H2CNH.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 443, doi. 10.1002/jcc.540090502

By:

Panchenko, Yurii N.;
Krasnoshchiokov, Sergei V.;
Bock, Charles W.

Publication type:

Article

Shape characterization of some molecular model surfaces.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 554, doi. 10.1002/jcc.540090513

By:

Arteca, Gustavo A.;
Mezey, Paul G.

Publication type:

Article

Efficient calculation of electrically based intermolecular potentials of weakly bonded clusters.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 476, doi. 10.1002/jcc.540090506

By:

Dykstra, Clifford E.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1988, v. 9, n. 5, p. fmi, doi. 10.1002/jcc.540090501
Publication type:: Article

Electron donor-acceptor complexes: Evaluation of MNDO as a computational tool to probe intermolecular interactions.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 539, doi. 10.1002/jcc.540090512

By:

Glauser, William A.;
Raber, Douglas J.;
Stevens, Brian

Publication type:

Article

An algorithm for the location of branching points on reaction paths.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 465, doi. 10.1002/jcc.540090505

By:

Baker, J.;
Gill, P. M. W.

Publication type:

Article

Surface model for ZnS thin films: ZnS clusters and chemisorption of ZnCl2 on ZnS surface.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 581, doi. 10.1002/jcc.540090516

By:

Lindblad, Marina;
Pakkanen, Tapani A.

Publication type:

Article

General algorithm for calculating vibrational-librational states of a rigid molecule in an external potential. Application to benzene-water complexes.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 505, doi. 10.1002/jcc.540090509

By:

Linse, Per

Publication type:

Article

Determination of the major solution conformation of tyrocidine A, using molecular mechanics energy minimization and NMR-derived distance and torsion angle constraints.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 522, doi. 10.1002/jcc.540090511

By:

Tonge, Alan P.;
Murray-rust, Peter;
Gibbons, William A.;
McLachlan, Lesley K.

Publication type:

Article

Rotation around the C1C2 bond of propylamine, an ab initio study.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 460, doi. 10.1002/jcc.540090504

By:

Schmitz, Lawrence R.;
Allinger, Norman L.;
Profeta, Salvatore

Publication type:

Article

On the second-order terms of perturbation theory.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 578, doi. 10.1002/jcc.540090515

By:

Froelich, P.;
Chan, F. T.

Publication type:

Article

Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 495, doi. 10.1002/jcc.540090508

By:

Michalska, D.;
Schaad, L. J.;
C̆arsky, P.;
Andes Hess, B.;
Ewig, C. S.

Publication type:

Article

Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH4, AlH2BH4, and GaH2BH4.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 518, doi. 10.1002/jcc.540090510

By:

Barone, Vincenzo;
Minichino, Camilla;
Lelj, Francesco;
Russo, Nino

Publication type:

Article

Fast algorithm for ring perception.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 455, doi. 10.1002/jcc.540090503

By:

Matyska, Luděk

Publication type:

Article

MC-SCF and CI calculations on four isomers of Si6H6.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 564, doi. 10.1002/jcc.540090514

By:

Sax, Alexander F.;
Kalcher, Josef;
Janoschek, Rudolf

Publication type:

Article

Barriers to rotation adjacent to double bonds. 4. Effect of basis set on structures, and of electron correlation on relative energies.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 488, doi. 10.1002/jcc.540090507

By:

Wiberg, Kenneth B.;
Murcko, Mark A.

Publication type:

Article

Works matching IS 01928651 AND DT 1988 AND VI 9 AND IP 5

Ab initio vibrational analysis of three rotamers of 2-propen-1-imine, H<sub>2</sub>CCHHCNH, and methanimine, H<sub>2</sub>CNH.

Shape characterization of some molecular model surfaces.

Efficient calculation of electrically based intermolecular potentials of weakly bonded clusters.

Masthead.

Electron donor-acceptor complexes: Evaluation of MNDO as a computational tool to probe intermolecular interactions.

An algorithm for the location of branching points on reaction paths.

Surface model for ZnS thin films: ZnS clusters and chemisorption of ZnCl<sub>2</sub> on ZnS surface.

General algorithm for calculating vibrational-librational states of a rigid molecule in an external potential. Application to benzene-water complexes.

Determination of the major solution conformation of tyrocidine A, using molecular mechanics energy minimization and NMR-derived distance and torsion angle constraints.

Rotation around the C1C2 bond of propylamine, an ab initio study.

On the second-order terms of perturbation theory.

Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra.

Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH<sub>4</sub>, AlH<sub>2</sub>BH<sub>4</sub>, and GaH<sub>2</sub>BH<sub>4</sub>.

Fast algorithm for ring perception.

MC-SCF and CI calculations on four isomers of Si<sub>6</sub>H<sub>6</sub>.

Barriers to rotation adjacent to double bonds. 4. Effect of basis set on structures, and of electron correlation on relative energies.