Works matching IS 00207608 AND DT 1986 AND VI 29 AND IP 5

Results: 53

Is the self energy proportional to electronic relaxation?

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1277, doi. 10.1002/qua.560290524

By:

Chermette, H.;
Goursot, A.

Publication type:

Article

Theory of half-collision cross sections.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1483, doi. 10.1002/qua.560290539

By:

Girardeau, M. D.

Publication type:

Article

The electronic structure of 4H-pyran-4-one and its sulfur analogues.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1503, doi. 10.1002/qua.560290541

By:

Friedman, Paul;
Allen, Leland C.

Publication type:

Article

Some theoretical studies on hydrogen molecule capture by platinum atoms.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1181, doi. 10.1002/qua.560290517

By:

Poulain, E.;
Garcia-Prieto, J.;
Ruiz, M. E.;
Novaro, O.

Publication type:

Article

Strong nonadiabatic effects in reactions of photoisomerization.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1429, doi. 10.1002/qua.560290535

By:

Smedarchina, Z.

Publication type:

Article

Structure and properties of nonclassical polymers. III. Magnetic characteristics at finite temperatures.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1325, doi. 10.1002/qua.560290528

By:

Tyutyulkov, N. N.;
Karabunarliev, S. C.

Publication type:

Article

Analytical fitting of potential energy surfaces for the H xy systems.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1067, doi. 10.1002/qua.560290506

By:

Last, I.;
Baer, M.

Publication type:

Article

Laser and magnetic resonance propagators.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1139, doi. 10.1002/qua.560290512

By:

Hirschfelder, Joseph O.

Publication type:

Article

From macroscopic irreversibility to microscopic reversibility via a nonlinear schrödinger-type field equation.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1561, doi. 10.1002/qua.560290546

By:

Schuch, D.;
Chung, K. -M.

Publication type:

Article

On the state of the art of quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1651, doi. 10.1002/qua.560290552

By:

Löwdin, Per-Olov

Publication type:

Article

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. 29, n. 5, p. 1263, doi. 10.1002/qua.560290523

By:

Taylor, William J.

Publication type:

Article

Looking at orbitals in the laboratory: The experimental investigation of molecular wavefunctions and binding energies by electron momentum spectroscopy.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1397, doi. 10.1002/qua.560290534

By:

Brion, C. E.

Publication type:

Article

A theoretical study of hydrogen surface coverage over Ni(100).

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1351, doi. 10.1002/qua.560290530

By:

Ruette, Fernando;
Ludeñta, Eduardo V.;
Hernǎandez, Antonio

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. fmi, doi. 10.1002/qua.560290501
Publication type:: Article

Hartree-Fock cluster study of interstitial transition metals in silicon.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1059, doi. 10.1002/qua.560290505

By:

Broer, R.;
Aissing, G.;
Nieuwpoort, W. C.;
Feiner, L. F.

Publication type:

Article

The theoretical approach to surface chemistry and heterogeneous catalysis.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1555, doi. 10.1002/qua.560290545

By:

Simonetta, Massimo

Publication type:

Article

Calculation of the minimum energy conformation of biomolecules by using a global optimization technique. V. Preferred conformations of the thyrotropin-releasing hormone.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1177, doi. 10.1002/qua.560290516

By:

Rao, Gita Subba;
Tyagi, R. S.;
Mishra, R. K.

Publication type:

Article

Research in the method of large molecular calculations utilizing transferability of LMO.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1303, doi. 10.1002/qua.560290527

By:

Huai, Sun;
An-min, Tian;
Guo-Sen, Yan

Publication type:

Article

Thermal and state-selected rate constant calculations for O(3 p) + H2 → OH + H and isotopic analogs.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1463, doi. 10.1002/qua.560290538

By:

Garrett, Bruce C.;
Truhlar, Donald G.

Publication type:

Article

The formation of Na+ and Na.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1105, doi. 10.1002/qua.560290509

By:

Kuntz, P. J.

Publication type:

Article

Dynamical and structural aspects of water in potassium ferrocyanide trihydrate.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1383, doi. 10.1002/qua.560290533

By:

Savatinova, I.;
Anachkova, E.

Publication type:

Article

On the pressure dependence of the muon spin polarization in mixtures of noble gases.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1493, doi. 10.1002/qua.560290540

By:

Turner, Ralph Eric;
Senba, Masayoshi;
Arseneau, Donald J.

Publication type:

Article

The effect of correlation energy ( MP2) on computed vibrational frequencies.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1127, doi. 10.1002/qua.560290511

By:

Michalska, D.;
Andes Jr., B. Hess,;
Schaad, L. J.

Publication type:

Article

Electronic charge density and mean kinetic energy of lithium orbitals in LiH, LiH+, Li2, Li2+, LiH2+, and Li2H+.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1635, doi. 10.1002/qua.560290551

By:

Cardelino, B. H.;
Eberhardt, W. H.;
Borkman, R. F.

Publication type:

Article

An ab initio molecular orbital study on the stacking interaction between nucleic acid bases: Dependence on the sequence and relation to the conformation.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1253, doi. 10.1002/qua.560290522

By:

Aida, Misako;
Nagata, Chikayoshi

Publication type:

Article

Etude MNDO des composes conjugues enneagonaux.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1599, doi. 10.1002/qua.560290549

By:

Ouamerali, Ourida;
Gayoso, Jose

Publication type:

Article

Structure and properties of transition-metal compounds. A systematic study of basis set effects in ab initio SCF calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1047, doi. 10.1002/qua.560290504

By:

Barandiaran, Z.;
Seijo, L.;
Huzinaga, S.;
Klobukowski, M.

Publication type:

Article

Dynamic perturbation theory of energy transfer in nonrigid molecular systems: Vibrational predissociation of I2he van der waals molecule.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1457, doi. 10.1002/qua.560290537

By:

Tachibana, Akitomo;
Nagaoka, Masataka;
Yamabe, Tokio

Publication type:

Article

The case of disordered two-dimensional electron systems.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1525, doi. 10.1002/qua.560290543

By:

Srivastava, Vipin

Publication type:

Article

Quantum theory of dielectric relaxation in polar solids.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1365, doi. 10.1002/qua.560290531

By:

Georgiev, M.;
Gochev, A.;
Diaz-Gongora, A.

Publication type:

Article

Electronic structure of highly doped conducting polymers.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1165, doi. 10.1002/qua.560290515

By:

Kertesz, Miklos

Publication type:

Article

Two particle transition density and two particle bond order and their applications to electronic energy shifts caused by two particle interactions via geometric deformations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1291, doi. 10.1002/qua.560290526

By:

Hohlneicher, Georg;
Gutmann, Michael

Publication type:

Article

The pseudopotential-CI study of the interaction between ethylene and metal atoms, metal Oxides, and their cations (Me = Be, Mg, and Zn).

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1535, doi. 10.1002/qua.560290544

By:

Witko, Malgorzata;
BonačIć-Koutecký, Vlasta

Publication type:

Article

Accurate local-space treatment of hydrogen bonding in large systems.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1209, doi. 10.1002/qua.560290519

By:

Kirtman, Bernard;
Demelo, Celso P.

Publication type:

Article

Continuum states of the hydrogen molecule with the R-Matrix method.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1033, doi. 10.1002/qua.560290502

By:

Tennyson, Jonathan;
Noble, C. J.;
Burke, P. G.

Publication type:

Article

The proton affinity and the structure of protonated species of methylsilane.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1591, doi. 10.1002/qua.560290548

By:

Kohda-Sudoh, S.;
Katagiri, S.

Publication type:

Article

Chemisorption of CO on Pd(100): An lcgto-lsd cluster study.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1091, doi. 10.1002/qua.560290508

By:

Andzelm, J.;
Salahub, D. R.

Publication type:

Article

Molecular theory and cooperative mechanism of shock waves-induced detonations in energetic molecular crystals.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1625, doi. 10.1002/qua.560290550

By:

Odiot, S.;
Peyrard, M.;
Schnur, J.;
Oran, E.

Publication type:

Article

An ab initio study of intermolecular hydrogen bonding between small peptide fragments.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1241, doi. 10.1002/qua.560290521

By:

Sapse, A. M.;
Fugler, L. M.;
Cowburn, D.

Publication type:

Article

Studies of unoccupied orbitals of BF3 and BCL3 by electron transmission spectroscopy and multiple scattering Xα calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1117, doi. 10.1002/qua.560290510

By:

Tossell, J. A.;
Moore, J. H.;
Olthoff, J. K.

Publication type:

Article

Some new aspects of bonding in cyclopropane.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1147, doi. 10.1002/qua.560290513

By:

Pan, Dao-Kai;
Gao, Jian-Nan;
Lin, Hai-Lun;
Huang, Ming-Bao;
Eugen Schwarz, W. H.

Publication type:

Article

Free energy simulations: Applications to the study of liquid water, hydrophobic interactions and solvent effects on conformational stability.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1513, doi. 10.1002/qua.560290542

By:

Beveridge, D. L.;
Mezei, M.;
Ravishanker, G.;
Jayaram, B.

Publication type:

Article

Theoretical study of several Fe(H2o) n2+ clusters at different temperatures.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1373, doi. 10.1002/qua.560290532

By:

Gonzáalez-Lafont, A.;
Lluch, J. M.;
Oliva, A.;
Bertrágn, J.

Publication type:

Article

Chairman'S remarks, session on systems containing heavy atoms: Paradoxes and problems of large-molecule and heavy-molecule calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1043, doi. 10.1002/qua.560290503

By:

Gáspár, R.

Publication type:

Article

Atomic partitioning of two-center potentials for slater basis.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1155, doi. 10.1002/qua.560290514

By:

Rico, Jaime Fernáandez;
Lóapez, Rafael;
Paniagua, Miguel;
Fernáandez-Alonso, Jose Ignacio

Publication type:

Article

Final state effects in the photoionization process.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1437, doi. 10.1002/qua.560290536

By:

Hohlneicher, Georg;
Marquardt, Bernd

Publication type:

Article

Similarity transformation of the ab initio density matrix.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1283, doi. 10.1002/qua.560290525

By:

Singh, O. P.;
Yadav, J. S.

Publication type:

Article

Effect of hydrogen chemisorption on the magnetism of nickel clusters.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1077, doi. 10.1002/qua.560290507

By:

Fournier, R.;
Salahub, D. R.

Publication type:

Article

Calculated electronic spectra of model ferric cytochrome P450 complexes.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1575, doi. 10.1002/qua.560290547

By:

Waleh, Ahmad;
Collins, Jack R.;
Loew, Gilda H.;
Zerner, M. C.

Publication type:

Article

Intermolecular forces in van der waals dimers.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 5, p. 1223, doi. 10.1002/qua.560290520

By:

Hurst, G. J. B.;
Fowler, P. W.;
Stone, A. J.;
Buckingham, A. D.

Publication type:

Article