Works matching IS 00207608 AND DT 1983 AND VI 23 AND IP 4

Results: 52

Masthead.

Published in:: International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. fmi, doi. 10.1002/qua.560230401
Publication type:: Article

Structure-activity relationship and the mechanism of analgesia of the analgesic drug 3-methyl-fentanyl and its analogs.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1597, doi. 10.1002/qua.560230441

By:

Changying, Chen;
Lemin, Li

Publication type:

Article

Induction and dispersion energies including charge overlap effects: Green's-function-type methods.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1687, doi. 10.1002/qua.560230452

By:

Claverie, Pierre

Publication type:

Article

Symmetry determined orbital and group overlap.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1479, doi. 10.1002/qua.560230430

By:

Qianer, Zhang

Publication type:

Article

β-Lactam ring stability and antibacterial potency: A novel eigenvalue problem.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1385, doi. 10.1002/qua.560230423

By:

Davies, R. H.;
Morris, T. R.

Publication type:

Article

Electrostatics and gating of excitable membranes.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1269, doi. 10.1002/qua.560230416

By:

Lundström, Ingemar;
Nylander, Claes

Publication type:

Article

Algebraic approach to molecular rotation-vibration spectra.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1679, doi. 10.1002/qua.560230449

By:

Iachello, F.;
Levine, R. D.

Publication type:

Article

Photoreactions on finely divided semiconductors.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1529, doi. 10.1002/qua.560230434

By:

Peshev, O.

Publication type:

Article

Some considerations on Ueff values entering the hubbard hamiltonian.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1209, doi. 10.1002/qua.560230411

By:

Friedel, J.;
Noguera, C.

Publication type:

Article

Quantum chemical studies on the conformational structure of bacterial peptidoglycan. V. PCILO Calculations on β(1 → 4) linked disaccharide of N-acetyl-glucosamine and N-acetyl muramic acid.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1441, doi. 10.1002/qua.560230426

By:

Yadav, Janardan Singh

Publication type:

Article

Integral evaluation algorithms and their implementation.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1135, doi. 10.1002/qua.560230405

By:

Hegarty, Dermot;
Van Der Velde, G.

Publication type:

Article

Evidence for coherent excitation in biological systems.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1589, doi. 10.1002/qua.560230440

By:

Fröhlich, H.

Publication type:

Article

Quantum chemical structure-activity relationships on β-carbolines as natural monoamine oxidase inhibitors.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1643, doi. 10.1002/qua.560230445

By:

Martin, M.;
Sanz, F.;
Campillo, M.;
Pardo, L.;
Perez, J.;
Turmo, J.;
Aulló, J. M.

Publication type:

Article

Molecular electrotatic potential of a triple stranded helix: Poly(dT)·poly(dA)·poly(dT).

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1451, doi. 10.1002/qua.560230427

By:

Corbin, Sylvie;
Lavery, Richard;
Pullman, Bernard

Publication type:

Article

Use of V N−1 potentials in Green's function calculations.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1571, doi. 10.1002/qua.560230438

By:

Winkler, Peter

Publication type:

Article

Relativistic extended Hückel studies of cluster models of solid HgTe, CdTe, and PbTe: Densities of states and nuclear spin-spin coupling.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1685, doi. 10.1002/qua.560230451

By:

Hotokka, M.;
Laaksonen, L.;
Pyykkö, P.;
Viste, A.

Publication type:

Article

Spectroscopy with sound on superfluid 3He B.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1191, doi. 10.1002/qua.560230409

By:

Lee, D. M.

Publication type:

Article

Conformational and MO studies of hydroxy-2-aminotetralins.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1121, doi. 10.1002/qua.560230404

By:

Kocjan, D.;
Šolmajer, T.;
Hodošček, M.;
Hadži, D.

Publication type:

Article

Interacting stereo-irregular chains: A model for conducting polymers.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1363, doi. 10.1002/qua.560230422

By:

Stafström, S.;
Riklund, R.;
Chao, K. A.

Publication type:

Article

Quantum chemical study of the molecular patterns of MAO inhibitors and substrates.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1627, doi. 10.1002/qua.560230444

By:

Martin, M.;
Sanz, F.;
Campillo, M.;
Pardo, L.;
Pérez, J.;
Turmo, J.

Publication type:

Article

Mechanistic studies of oxene reactions with organic substrates: Reaction paths on MNDO enthalpy surfaces-models for cytochrome P450 oxidations.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1257, doi. 10.1002/qua.560230415

By:

Pudzianowski, Andrew T.;
Loew, Gilda H.

Publication type:

Article

Cluster Xα approach to magnetic interactions and phase transitions in solids.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1517, doi. 10.1002/qua.560230433

By:

Gubanov, V. A.;
Liechtenstein, A. I.;
Postnikov, A. V.

Publication type:

Article

Adsorption-complex isomerism and quantum-chemical studies in heterogeneous catalysis.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1563, doi. 10.1002/qua.560230437

By:

Slanina, Zdeněk

Publication type:

Article

Electron correlation in linear hydrogen chains.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1179, doi. 10.1002/qua.560230408

By:

Fripiat, J. G.;
Dehalle, J.;
André, J. M.

Publication type:

Article

One-electron properties at the SCF ab Initio level.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1677, doi. 10.1002/qua.560230448

By:

De Brouckére, G.

Publication type:

Article

Electron densities and chemical bonding in TiC, TiN, and TiO derived from energy band calculations.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1535, doi. 10.1002/qua.560230435

By:

Blaha, Peter;
Schwarz, Karlheinz

Publication type:

Article

INDO Studies on the electronic structure of lanthanoid compounds.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1305, doi. 10.1002/qua.560230419

By:

Le-min, Li;
Jing-Qing, Ren;
Guang-Xian, Xu;
Xiu-Zhen, Wang

Publication type:

Article

Topological determinants in organic chemistry.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1683, doi. 10.1002/qua.560230450

By:

Seybold, Paul G.

Publication type:

Article

Generator coordinate treatment of some model periodic systems.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1355, doi. 10.1002/qua.560230421

By:

Kauder, L. R.;
Ray, A. K.;
Trickey, S. B.

Publication type:

Article

Irreversibility, time, and fluctuations in quantum statistical theory of dissipative molecular systems. II. Application to fluorescence spectroscopy.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1505, doi. 10.1002/qua.560230432

By:

Chatzidimitriou-Dreismann, C. A.

Publication type:

Article

Perturbation theoretical investigation of electron correlation effects in infinite metallic and semiconducting polymers.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1239, doi. 10.1002/qua.560230414

By:

Suhai, Sándor

Publication type:

Article

Electronic structure of small copper clusters.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1201, doi. 10.1002/qua.560230410

By:

Miyoshi, Eisaku;
Tatewaki, Hiroshi;
Nakamura, Takashi

Publication type:

Article

Conformational studies of the β(1→3) linked disaccharide component of the immunologically active pentasaccharide of the Forssman antigen.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1433, doi. 10.1002/qua.560230425

By:

Yadav, Janardan Singh;
Luger, Peter

Publication type:

Article

Evaluation of GTO molecular integrals.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1469, doi. 10.1002/qua.560230429

By:

Harris, Frank E.

Publication type:

Article

Editorial comments.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. xi, doi. 10.1002/qua.560230403

By:

Löwdin;, Per-Olov;
Sabin, John R.;
Zerner, Michael

Publication type:

Article

Three-body nonadditive effects for hydrogen bonded water molecules: SCF study of hydrated species including H2S and various metal ions.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1611, doi. 10.1002/qua.560230443

By:

Novaro, O.

Publication type:

Article

Recent investigations on the electronic structure of the fourth and fifth group transition metal monocarbides, mononitrides, and monoxides.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1317, doi. 10.1002/qua.560230420

By:

Neckel, A.

Publication type:

Article

Ab initio MODPOT/ VRDDO/ MERGE calculations on energetic compounds. III. Nitroexplosives: Polyaminopolynitrobenzenes (including DATB, TATB, and tetryl).

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1493, doi. 10.1002/qua.560230431

By:

Hariharan, P. C.;
Koski, Walter S.;
Kaufman, Joyce J.;
Miller, Richard S.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. ix, doi. 10.1002/qua.560230402

By:

Fischer-Hjalmars, Inga

Publication type:

Article

Sequential isomerism of activated complexes: Interfering versus noninterfering intermediate.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1553, doi. 10.1002/qua.560230436

By:

Slanina, Zdeněk

Publication type:

Article

CNDO/ S parameters of C, O, and Si for solid state calculations.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1165, doi. 10.1002/qua.560230407

By:

Deák, P.

Publication type:

Article

Application of photoelectron spectroscopy to biologically active molecules and their constituent parts. IX. 1,4-Benzodiazepin-2-ones.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1667, doi. 10.1002/qua.560230447

By:

Klasinc, L.;
Ruščić, B.;
Sabljić, A.;
Trinajstić, N.

Publication type:

Article

Possible incorporation of the purine-purine mispairs in the DNA helix and the interpretation of the transversion-type point mutations.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1295, doi. 10.1002/qua.560230418

By:

Kothekar, V.;
Bolis, G.;
Rein, Robert

Publication type:

Article

Cluster calculations of the H2O/Pt(111) system.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1231, doi. 10.1002/qua.560230413

By:

Paul, J.;
Rosén, A.

Publication type:

Article

Large-scale RPA calculations of chiroptical properties of organic molecules: Program RPAC.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1693, doi. 10.1002/qua.560230453

By:

Bouman, Thomas D.;
Hansen, Aage E.;
Voigt, Bjørn;
Rettrup, Sten

Publication type:

Article

Electronic structure of model chlorophyll systems.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1407, doi. 10.1002/qua.560230424

By:

Edwards, W. Daniel;
Zerner, Michael C.

Publication type:

Article

Molecular orbital study of the relationship between electronic structure and toxicity of silatranes.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1609, doi. 10.1002/qua.560230442

By:

Liu, Ruo-Zhuang;
Zheng, Shi-Jin;
Yu, Jian-Guo

Publication type:

Article

Rayleigh-Schrödinger perturbation theory for many-electron systems with partitioning of configurations by orders of excitation.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1653, doi. 10.1002/qua.560230446

By:

Taylor, William J.

Publication type:

Article

Comparison of theoretical and thermodynamic values of interconstituent interactions in DNA.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1283, doi. 10.1002/qua.560230417

By:

Shibata, Masayuki;
Kieber-Emmons, Thomas;
Rein, Robert

Publication type:

Article

Clustered hydrogenic centers in impure semiconductors.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 4, p. 1155, doi. 10.1002/qua.560230406

By:

Chao, K. A.;
Berggren, K.-F.

Publication type:

Article