Works matching IS 00207608 AND DT 1981 AND VI 20

Results: 240

Reactive Intermediates in the Gas Phase, Generation and Monitoring. Edited by D. W. Setser. Academic, New York, 1979.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1333, doi. 10.1002/qua.560200620

By:

Siegbah, Hans

Publication type:

Article

A posteriori symmetry analysis of polymer electronic band structures.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1143, doi. 10.1002/qua.560200602

By:

Božović, I. B.;
Delhalle, J.;
Damnjanović, M.

Publication type:

Article

Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1301, doi. 10.1002/qua.560200613

By:

Nakatsuji, Hiroshi;
Hirao, Kimihiko

Publication type:

Article

Computer-generated formulas for two-center coulomb integrals over slater- type orbitals.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1217, doi. 10.1002/qua.560200606

By:

Jones, Herbert W.

Publication type:

Article

Quantum Theory of Polymers. Edited by J.-M. André, J. Delhalle, and J. Ladik. NATO advanced study Institutes series C, Volume 39. Reidle, Dordrecht and Boston, 1978.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1332, doi. 10.1002/qua.560200617

By:

Calais, Jeans-Louis

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. fmi, doi. 10.1002/qua.560200601
Publication type:: Article

Exponential transformation of molecular orbitals. II. General formulation for UHF calculations and application to diatomics and molecular fragments.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1285, doi. 10.1002/qua.560200612

By:

Bruceñta, A.;
Vermeulin, P.;
Archirel, P.;
Berthier, G.

Publication type:

Article

Announcement.

Published in:: International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1337, doi. 10.1002/qua.560200623
Publication type:: Article

Simple derivation of conditions for instability in the Hartree-Fock and projected Hartree-Fock schemes.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1201, doi. 10.1002/qua.560200605

By:

Löwdin, Per-olov;
Calais, Jean-Louis;
Calazans, Jacques M.

Publication type:

Article

Chime quantiwue structural et ét éléments de spectroscopie théorique. By A. Julg. Office des publications universitaires, Alger, 1978.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1331, doi. 10.1002/qua.560200616

By:

Calais, Jean-Louis

Publication type:

Article

Connections between perturbation theory and the unitary transformation methods of deriving effective Hamiltonians.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1243, doi. 10.1002/qua.560200609

By:

Westhaus, Paul

Publication type:

Article

Variants of Rayleigh-Schrödinger perturbation theory-a new look.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1273, doi. 10.1002/qua.560200611

By:

Bhattacharyya, Kamal

Publication type:

Article

Ab Znitio Calculations-Methods and Applications in Chemistry. By Peter CBrsky and Miroslav Urban. Lecture Notes in Chemistry No. 16. Springer-Verlag, Berlin, 1980. ISBN 3-540-10005-9.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1334, doi. 10.1002/qua.560200622

By:

Froelic, Piotr

Publication type:

Article

Structure and spin-purity conditions for reduced density matrices of arbitrary order.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1179, doi. 10.1002/qua.560200604

By:

Luzanov, A. V.;
Whyman, G. E.

Publication type:

Article

Catalysis in chemistry and biochemistry. Theory and experiment-jerusalem symposia on quantum chemistry and biochemistry. Vol. 12. Edited by B. Pullman. Reidel, dordrecht, 1979. Prie (cloth): $85.00. ISBN 90-277-10399-2.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1331, doi. 10.1002/qua.560200615

By:

Larsson, Seven;
Mȧrtensson, Olle

Publication type:

Article

Ordered products of exponential operators by similarity transformations.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1233, doi. 10.1002/qua.560200608

By:

Witschel, W.

Publication type:

Article

Reactive Intermediates in the Gas Phase, Generation and Monitoring. Edited by D. W. Setser. Academic, New York, 1979.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1333, doi. 10.1002/qua.560200619

By:

Siegbah, Hans

Publication type:

Article

Carcinogenesis: Fundamental Mechanisms and Environmental Effects. Edited by B. Pullman, P.O.P. Ts'o, and H. Gelboin. The Jerusalem Symposia on Quantum Chemistry and Biochemistry. Vol. 13. Reidel, Dordrecht, 1980. ISBN 90-277-1171-2.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1334, doi. 10.1002/qua.560200621

By:

Martensson, Olle

Publication type:

Article

Symmetry simplifications of space types in configuration interaction induced by orbital degeneracy.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1255, doi. 10.1002/qua.560200610

By:

Balasubramanian, K.

Publication type:

Article

A hybrid technique of orthonormality constrained orbital optimization in.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1165, doi. 10.1002/qua.560200603

By:

PrasadBhattacharyya, Sankar;
Mukherjee, Debashis

Publication type:

Article

Internal stresses and chemical binding in the H.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1315, doi. 10.1002/qua.560200614

By:

Bamzai, Anjuli S.;
Deb, B. M.

Publication type:

Article

Catecholamine interaction with anionic sites-A model study.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1225, doi. 10.1002/qua.560200607

By:

ŠOlmajer, T.;
Kocjan, D.;
Hadži, D.

Publication type:

Article

Electrons and Phonom in Layered Crystal Shuctures Edited by T. J. Wietling and M. Schluter. Physics and Chemistry of Materials with Layered Structures, Volume 3 D. Reidel, Dordrecht and Boston, 1979.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 6, p. 1332, doi. 10.1002/qua.560200618

By:

Calai, Jean-Louis

Publication type:

Article

MS X<sub>α</sub> method and transition-state procedure.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 1127, doi. 10.1002/qua.560200510

By:

Murilo Oliveira, P.;
Maffeo, B.

Publication type:

Article

Calculation of one-electron properties using limited configuration interaction techniques.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 1067, doi. 10.1002/qua.560200503

By:

Raghavachari, Krishnan;
Pople, John A.

Publication type:

Article

Molecular electrostatic potentials from PCILO wave functions.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 1097, doi. 10.1002/qua.560200507

By:

Lochmann, R.;
Peinel, G.;
Weller, T.

Publication type:

Article

Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 955, doi. 10.1002/qua.560200502

By:

Fukutome, Hideo

Publication type:

Article

Electrostatic molecular potential contour maps generated from ab initio MODPOT/VRDDO/MERGE wave functions of carcinogenic 3-methylcholanthrene and its metabolites.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 1083, doi. 10.1002/qua.560200506

By:

Hariharan, P. C.;
Kaufman, Joyce J.;
Petrongolo, Carlo

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. fmi, doi. 10.1002/qua.560200501
Publication type:: Article

Improved Hylleraas calculations for ground state energies of lithium ISO-electronic sequence.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 1077, doi. 10.1002/qua.560200505

By:

Ho, Y. K.

Publication type:

Article

Compton profiles for ejected electrons: Determination of momentum densities.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 1121, doi. 10.1002/qua.560200509

By:

Dal Cappello, C.;
Tavard, C.

Publication type:

Article

Electron impact excitation cross sections for O II.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 1073, doi. 10.1002/qua.560200504

By:

Ganas, P. S.

Publication type:

Article

A new look at correlations in atomic and molecular systems. I. Application of fermion monte carlo variational method.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 5, p. 1107, doi. 10.1002/qua.560200508

By:

Moskowitz, Jules W.;
Kalos, M. H.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. fmi, doi. 10.1002/qua.560200401
Publication type:: Article

Positron band structures for beryllium.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 891, doi. 10.1002/qua.560200412

By:

Oriade, Joseph Oladipo

Publication type:

Article

Estimation of dissociation energy of alkali diatomics using an extended Linderberg relation.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 807, doi. 10.1002/qua.560200405

By:

Raina, V.;
Sane, K. V.;
Saxena, R. P.;
Srivastava, P. K.

Publication type:

Article

Studies in Löwdin's partitioning technique in quantum theory. I. Invertibility of the operator K.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 927, doi. 10.1002/qua.560200416

By:

Wilson, R. G.;
Sharma, C. S.

Publication type:

Article

Spin-Free quantum chemistry. XXII. Multiconfiguration self-consistent field theory.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 861, doi. 10.1002/qua.560200409

By:

Matsen, F. A.;
Nelin, C. J.

Publication type:

Article

Limiting behavior of the ratio of 〈 r.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 887, doi. 10.1002/qua.560200411

By:

Bhattacharyya, Kamal;
Bhattacharyya, Sankar Prasad

Publication type:

Article

Relationship of correlation energy and size.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 793, doi. 10.1002/qua.560200404

By:

Ang, M. H.;
Yates, K.;
Csizmadia, I. G.;
Daudel, R.

Publication type:

Article

Monte-Carlo simulation of water solvent with biomolecules: Serines with reaction-field correction.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 921, doi. 10.1002/qua.560200415

By:

Romano, Silvano

Publication type:

Article

Ab initio molecular orbital calculation of fe-porphine with a double zeta basis set.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 843, doi. 10.1002/qua.560200408

By:

Kashiwagi, Hiroshi;
Obara, Shigeru

Publication type:

Article

Simplification of an earlier MCSCF procedure for CI expansions involving orbital excitations.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 953, doi. 10.1002/qua.560200419

By:

Mukerjee, Nirad Gopal;
Ray, Pratip

Publication type:

Article

MSW- SCF- Xα studies of some silicon compounds. I. Iminosilicon (HNSi).

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 879, doi. 10.1002/qua.560200410

By:

Scheire, L.;
Rotthier, R.;
Phariseau, P.

Publication type:

Article

Construction of hydration shells for the tautomeric forms of heterocycles based on electrostatic potentials.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 785, doi. 10.1002/qua.560200403

By:

Hofmann, Hans-Jörg;
Peinel, Gustav;
Krebs, Christine;
Weiss, Cornelius

Publication type:

Article

Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin-spin coupling constants involving protons.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 909, doi. 10.1002/qua.560200414

By:

Facelli, J. C.;
Contreras, R. H.

Publication type:

Article

Study of predissociation resonances by the complex coordinate method.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 835, doi. 10.1002/qua.560200407

By:

Moiseyev, Nimrod

Publication type:

Article

Evaluation of angular integrals in rotational invariants.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 951, doi. 10.1002/qua.560200418

By:

Michels, M. A. J.

Publication type:

Article

Explicitly correlated configuration interaction wave functions for the He atom using correlated Gaussians.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 781, doi. 10.1002/qua.560200402

By:

Thuraisingham, R. A.;
Bandarage, G.

Publication type:

Article

Electron correlation described by an extended geminal model.

Published in:

International Journal of Quantum Chemistry, 1981, v. 20, n. 4, p. 817, doi. 10.1002/qua.560200406

By:

Røeggen, I.

Publication type:

Article