Works matching IS 00207608 AND DT 1978 AND VI 14

Results: 172

Molecular orbital studies of Al.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 709, doi. 10.1002/qua.560140602

By:

Curtiss, L. A.

Publication type:

Article

Preliminary attempt to follow the enthalpy of an enzymatic reaction by ab initio computations: Catalytic action of papain.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 815, doi. 10.1002/qua.560140613

By:

Bolis, G.;
Clementi, E.;
Ragazzi, M.;
Salvaderi, D.;
Ferro, D. R.

Publication type:

Article

Binding of an electron to a molecular dipole: BeF.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 741, doi. 10.1002/qua.560140606

By:

Seiders, Barbara A. B.;
Luken, William L.;
Jordan, Kenneth D.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. fmi, doi. 10.1002/qua.560140601
Publication type:: Article

Perturbation treatment of multiple site reactivity. II. Additivity in trimolecular interactions.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 801, doi. 10.1002/qua.560140612

By:

Chang, Shih Y.;
Weinstein, Harel

Publication type:

Article

Interpretation of electron spectra. III. Spectra of formamide, studied with.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 737, doi. 10.1002/qua.560140605

By:

Lindholm, E.;
Bieri, G.;
Åsbrink, L.;
Fridh, C.

Publication type:

Article

Ab initio molecular orbital studies of sigmatropic rearrangements.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 767, doi. 10.1002/qua.560140609

By:

Bouma, Willem J.;
Vincent, Mark A.;
Radom, Leo

Publication type:

Article

Molecular calculations with the nonempirical ab initio.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 793, doi. 10.1002/qua.560140611

By:

Kaufman, Joyce J.;
Popkie, Herbert E.;
Palalikit, Surat;
Hariharan, P. C.

Publication type:

Article

Complex-coordinate studies of helium autoionizing resonances.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 727, doi. 10.1002/qua.560140604

By:

Moiseyev, N.;
Certain, P. R.;
Weinhold, F.

Publication type:

Article

Optimum geometries and relative energies for cytosine, thymine, uracil, the imino tautomer of cytosine, the enol tautomer of thymine, and the enol tautomer of uracil by the.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 851, doi. 10.1002/qua.560140615

By:

Zielinski, Theresa Julia;
Rein, Robert

Publication type:

Article

Interrelations among x-ray scattering, electron densities, and ionization potentials.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 757, doi. 10.1002/qua.560140608

By:

Hyman, Arthur S.;
Yaniger, Stuart I.;
Liebman, Joel F.

Publication type:

Article

Ab initio molecular-orbital study of the binding of Zn.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 779, doi. 10.1002/qua.560140610

By:

Kothekar, V.;
Pullman, A.;
Demoulin, D.

Publication type:

Article

Theoretical study on the vertical electronic spectrum of carbonyl fluoride, F.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 717, doi. 10.1002/qua.560140603

By:

Vasudevan, K.;
Grein, F.

Publication type:

Article

Monte carlo simulation of water solvent with biomolecules. Glycine and the corresponding zwitterion.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 839, doi. 10.1002/qua.560140614

By:

Romano, Silvano;
Clementi, Enrico

Publication type:

Article

Theoretical study of [F.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 6, p. 747, doi. 10.1002/qua.560140607

By:

Kurtz, H. A.;
Jordan, K. D.

Publication type:

Article

Half-projected Hartree-Fock model for computing potential-energy surfaces.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 641, doi. 10.1002/qua.560140511

By:

Smeyers, Yves G.;
BruceñNta, Angel M.

Publication type:

Article

Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 561, doi. 10.1002/qua.560140504

By:

Bartlett, Rodney J.;
Purvis, George D.

Publication type:

Article

Equations of change in configuration space.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 695, doi. 10.1002/qua.560140515

By:

Hirschfelder, Joseph O.;
Yang, Kuo-Ho

Publication type:

Article

Generalized-molecular-orbital theory: Simple multiconfiguration self-consistent-field method.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 613, doi. 10.1002/qua.560140508

By:

Hall, Michael B.

Publication type:

Article

Universal basis sets and transferability of integrals.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 635, doi. 10.1002/qua.560140510

By:

Silver, David M.;
Wilson, Stephen;
Nieuwpoort, W. C.

Publication type:

Article

Electron correlation theories and their application to the study of simple reaction potential surfaces.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 545, doi. 10.1002/qua.560140503

By:

Pople, J. A.;
Krishnan, R.;
Schlegel, H. B.;
Binkley, J. S.

Publication type:

Article

Theoretical approaches to intramolecular electron transfer processes.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 675, doi. 10.1002/qua.560140514

By:

Ratner, Mark A.

Publication type:

Article

The BERKELEY system. III. General configuration-interaction methods for open-shell molecular electronic states.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 603, doi. 10.1002/qua.560140507

By:

Brooks, Bernard R.;
Schaefer, Henry F.

Publication type:

Article

Introduction.

Published in:: International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. iii, doi. 10.1002/qua.560140502
Publication type:: Article

Classical dynamics of the O + ClO → Cl + O2 and Cl + O3 → ClO + O2 reactions.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 659, doi. 10.1002/qua.560140513

By:

Farantos, S. C.;
Murrell, J. N.

Publication type:

Article

On the adequacy of the molecular-orbital picture for describing ionization processes.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 593, doi. 10.1002/qua.560140506

By:

Cederbaum, L. S.;
Schirmer, J.;
Domcke, W.;
Von Niessen, W.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. fmi, doi. 10.1002/qua.560140501
Publication type:: Article

Polarization model representation of hydrogen fluoride for use in gas- and condensed-phase studies.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 649, doi. 10.1002/qua.560140512

By:

Stillinger, Frank H.

Publication type:

Article

Beryllium dimer, a critical test case of MBPT and CI methods.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 583, doi. 10.1002/qua.560140505

By:

Blomberg, Margareta R. A.;
Siegbahn, Per E. M.

Publication type:

Article

Some symmetry aspects of the local-mode description of vibrational structure.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 703, doi. 10.1002/qua.560140516

By:

Gelbart, William M.;
Stannard, Paul R.;
Elert, Mark L.

Publication type:

Article

Some aspects of the model potential method.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 5, p. 623, doi. 10.1002/qua.560140509

By:

Höujer, Germund;
Chung, Johnson

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. fmi, doi. 10.1002/qua.560140401
Publication type:: Article

General applicability of a big molecule Gaussian SCF/CI program for calculations of excited metastables and of negative ion bound states and resonances. I. Stabilization method: H−.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 515, doi. 10.1002/qua.560140412

By:

Kaufman, Joyce J.;
Salahub, Denis;
Preston, Harry J. T.

Publication type:

Article

Scattering theory of dilated three-body Schrödinger operators.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 361, doi. 10.1002/qua.560140405

By:

Balslev, Erik

Publication type:

Article

Theory of resonances in many-body systems: Spectral theory of unbounded Schrödinger operators, complex scaling, and extended virial theorem.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 419, doi. 10.1002/qua.560140409

By:

Brändas, Erkki;
Froelich, Piotr;
Hehenberger, Michael

Publication type:

Article

Time dependence, complex scaling, and the calculation of resonances in many-electron systems.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 457, doi. 10.1002/qua.560140411

By:

Nicolaides, Cleanthes A.;
Beck, Donald R.

Publication type:

Article

Resonances and complex scaling: A rigorous overview.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 529, doi. 10.1002/qua.560140415

By:

Simon, Barry

Publication type:

Article

Complex scaling transformations in stationary and scattering problems.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 353, doi. 10.1002/qua.560140404

By:

Combes, J. M.

Publication type:

Article

Extended virial theorem applied to predissociation phenomena. Interpretation of the nearly degenerate G1Π ∼ I 1Π energy spectra in SiO.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 443, doi. 10.1002/qua.560140410

By:

Brändas, Erkki;
Elander, Nils;
Froelich, Piotr

Publication type:

Article

Complex coordinates and the Stark effect.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 393, doi. 10.1002/qua.560140408

By:

Cerjan, C.;
Hedges, R.;
Holt, C.;
Reinhardt, W. P.;
Scheibner, K.;
Wendoloski, J. J.

Publication type:

Article

Complex scaling: An introduction.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 343, doi. 10.1002/qua.560140403

By:

Bardsley, J. N.

Publication type:

Article

Complex scaling: An analytic model and some new results for e+ H resonances.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 523, doi. 10.1002/qua.560140414

By:

Doolen, Gary D.

Publication type:

Article

Stationarity of resonant pole trajectories in complex scaling.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 383, doi. 10.1002/qua.560140407

By:

Canuto, Sylvio;
Goscinski, Osvaldo

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. III, doi. 10.1002/qua.560140402

By:

Löwdin, Per-Olov

Publication type:

Article

Scattering amplitudes and complex scaling.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 519, doi. 10.1002/qua.560140413

By:

Nuttall, J.

Publication type:

Article

Complex coordinate calculations of resonances in N-electron atoms.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 4, p. 371, doi. 10.1002/qua.560140406

By:

Junker, B. R.

Publication type:

Article

Intermolecular interactions: From diatomics to biopolymers. B. Pullman, ed. John Wiley & Sons Inc., New York, 1978. Price: $48.50, 447 pp.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 3, p. 341, doi. 10.1002/qua.560140314

By:

Dunne, Lawrence J.

Publication type:

Article

Orbital optimization techniques: Comparative study in a semiempirical framework.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 3, p. 289, doi. 10.1002/qua.560140307

By:

Adnan, S. S. Z.;
Bhattacharya, S.;
Mukherjee, D.

Publication type:

Article

Iterative hypervirial-scaling method for obtaining wave functions and eigenvalues.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 3, p. 231, doi. 10.1002/qua.560140302

By:

Castro, Eduardo A.

Publication type:

Article

Symmetry forcing and convergence properties of perturbation expansions for molecular interaction energies.

Published in:

International Journal of Quantum Chemistry, 1978, v. 14, n. 3, p. 271, doi. 10.1002/qua.560140306

By:

Jeziorski, Bogumił;
Szalewicz, Krzysztof;
Chałasiński, Grzegorz

Publication type:

Article