Works matching IS 00207608 AND DT 1983 AND VI 23 AND IP 2

Results: 45

Photoelectron spectroscopy of chemisorbed atoms.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 561, doi. 10.1002/qua.560230226

By:

Nicolaides, C. A.;
Andriotis, A. N.

Publication type:

Article

Ab initio calculation of magnetic susceptibilities and screening constants using gauge invariant Gaussian orbitals.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 365, doi. 10.1002/qua.560230204

By:

Boucekkine-Yaker, G.;
Boucekkine, A.;
Zaucer, M.;
Berthier, G.

Publication type:

Article

Energetics and electronic rearrangements of proton transfer in (H3NHOH2)+.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 753, doi. 10.1002/qua.560230244

By:

Scheiner, Steve

Publication type:

Article

Editorial Comments.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. vii, doi. 10.1002/qua.560230202

By:

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

Publication type:

Article

Computer generation and identification of carcinogenic bay regions in benzenoid hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 713, doi. 10.1002/qua.560230240

By:

Knop, J. V.;
Szymanski, K.;
Jeričević, Ž.;
Trinajstić, N.

Publication type:

Article

CrCr Multiple bonding in binuclear complexes.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 425, doi. 10.1002/qua.560230211

By:

De Mello, Paulo Corrêa;
Edwards, W. Daniel;
Zerner, Michael C.

Publication type:

Article

Avoided crossing of molecular excited states and photochemistry: Butadiene and unprotonated Schiff base.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 517, doi. 10.1002/qua.560230222

By:

Bonačić-Koutecký, V.;
Persico, M.

Publication type:

Article

Calculation of NMR chemical shifts. III. Configuration interaction effects.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 633, doi. 10.1002/qua.560230233

By:

Fukui, H.

Publication type:

Article

SCF and MC- SCF Study of CO2 with bond angle variation.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 465, doi. 10.1002/qua.560230215

By:

Combs, Leon L.;
Lunell, Sten

Publication type:

Article

Heats of atomization of some conjugated molecules containing nitrogen or oxygen by a novel semiempirical method.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 679, doi. 10.1002/qua.560230237

By:

Živković, Tomislav P.

Publication type:

Article

Approach to N representability.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 399, doi. 10.1002/qua.560230208

By:

Guo, Hong;
Tang, Au-Chin

Publication type:

Article

ESCA Peak intensities in the dipole and generalized sudden approximations using fourier transforms of GTO's.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 417, doi. 10.1002/qua.560230210

By:

Morales, J.;
Palma, A.;
Poulain, E.

Publication type:

Article

Theoretical study of the effect of substituents on electrophilic addition to olefins: Ab initio MO approach with energy decomposition.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 491, doi. 10.1002/qua.560230219

By:

Ruo-Zhuang (R.Z.Liu), Liu;
Jian-Guo (J.G.Yu), Yu

Publication type:

Article

Potential energy surface determinations for nonrigid molecules: Application to acetone.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 507, doi. 10.1002/qua.560230221

By:

Smeyers, Yves G.;
Bellido, M. Nieves

Publication type:

Article

Reactivity comparison of one-electron and two-electron processes.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 625, doi. 10.1002/qua.560230232

By:

Lee, Tieh-Sheng;
Chu, San-Yan

Publication type:

Article

Towards a 'Chemical' Hamiltonian.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 341, doi. 10.1002/qua.560230203

By:

Mayer, I.

Publication type:

Article

Ab initio study of proton transfers including effects of electron correlation.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 739, doi. 10.1002/qua.560230243

By:

Scheiner, Steve;
Szczȩlśniak, Malgorzata M.;
Bigham, Larry D.

Publication type:

Article

Incidence of the relativistic corrections in electronic properties of 5 d compounds: MS- Xα Calculations on hexachloroiridates (III and IV) and tungsten trioxide.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 459, doi. 10.1002/qua.560230214

By:

Chermette, H.;
Pertosa, P.;
Goursot, A.;
Penigault, E.

Publication type:

Article

Semiclassical time-correlation function approach to collisional energy transfer into many-atom systems.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 551, doi. 10.1002/qua.560230225

By:

Micha, David A.

Publication type:

Article

Time-dependent Schrödinger equations: Symmetry breaking, separation of variables, and nonlinear effects.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 663, doi. 10.1002/qua.560230236

By:

Truax, D. Rodney

Publication type:

Article

Force in SCF Theories. First and second derivatives of the potential energy hypersurface of chemical reaction systems.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 387, doi. 10.1002/qua.560230207

By:

Nakatsuji, H.;
Hada, M.;
Kanda, K.;
Yonezawa, T.

Publication type:

Article

Theoretical determination of the X 2Σ+ and A 2Π potentials of CsO using relativistic effective core potentials.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 483, doi. 10.1002/qua.560230218

By:

Laskowski, Bernard C.;
Langhoff, Stephen R.;
Siegbahn, Per E. M.

Publication type:

Article

Water chain intervention in hydrolytic and tautomeric reactions.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 587, doi. 10.1002/qua.560230229

By:

Bertrán, J.;
Lledós, A.;
Revetllat, J. A.

Publication type:

Article

Calculation of the coherent memory functions from the eigenvalues and eigenvectors of the corresponding stationary Schrödinger equation.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 497, doi. 10.1002/qua.560230220

By:

Skála, L.

Publication type:

Article

Routes to full CI through extrapolation in multireference configuration calculations for electronic structures.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 613, doi. 10.1002/qua.560230231

By:

Burton, Peter G.

Publication type:

Article

Interaction of p-benzoquinone and mitomycin C with complementary base pairs.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 729, doi. 10.1002/qua.560230242

By:

Chojnacki, H.;
Sawaryn, A.

Publication type:

Article

Finite-field calculations of molecular polarizabilities using field-induced polarization functions. II. Second- and third-order perturbation correlation corrections to the coupled Hartree-Fock polarizability of HF.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 447, doi. 10.1002/qua.560230213

By:

Mukherjee, Prasanta K.;
Minato, Tsutomu;
Chong, Delano P.

Publication type:

Article

Symmetry broken self-consistent field approximation for coupled oscillators.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 543, doi. 10.1002/qua.560230224

By:

Lefebvre, R.

Publication type:

Article

Electrostatic and relaxation effects in ionization of molecular dimers and intermolecular complexes.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 653, doi. 10.1002/qua.560230235

By:

Peel, J. Barrie

Publication type:

Article

Some remarks on the hydrogen atom.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 379, doi. 10.1002/qua.560230206

By:

Grinberg, Horacio;
Marañon, Julio;
Vucetich, Hector

Publication type:

Article

Molecular geometry of benzosemiquinone radicals: Radicals from resorcinol and its derivatives.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 477, doi. 10.1002/qua.560230217

By:

Shinagawa, Yasuko;
Koyama, Seiji;
Shinagawa, Yoshiya

Publication type:

Article

Core hole induced charge-transfer reactions in disubstituted benzenes.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 577, doi. 10.1002/qua.560230228

By:

Ågren, Hans

Publication type:

Article

Comments on the Bose condensation of phonons in the biological systems.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 709, doi. 10.1002/qua.560230239

By:

Chatterjee, R.;
Tuszyński, J. A.;
Paul, R.

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. 2, p. 595, doi. 10.1002/qua.560230230

By:

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

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. fmi, doi. 10.1002/qua.560230201
Publication type:: Article

Unusually large electrostatic field effect of the buried aspartate in serine proteinases: Source of catalytic power.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 723, doi. 10.1002/qua.560230241

By:

Náray-Szabó, Gábor

Publication type:

Article

Electronic structure and vertical excitation spectrum of methylene amidogen CH2N.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 437, doi. 10.1002/qua.560230212

By:

Adams, George F.;
Yarkony, David R.;
Bartlett, Rodney J.;
Purvis, George D.

Publication type:

Article

The fragments-in-molecules method. II. Fim method for σ-bonded systems.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 535, doi. 10.1002/qua.560230223

By:

Klessinger, Martin

Publication type:

Article

Time-dependent density operator in the random impulse approximation: I. Connections with the 'generalized sudden approximation' for photoionization and electron impact ionization; and II. Relevance to reduced density operators, particle-hole matrices, and propagators for the initial state

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 639, doi. 10.1002/qua.560230234

By:

Larson, Everett G.

Publication type:

Article

Towards a new interpretation of quantum mechanics?

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 369, doi. 10.1002/qua.560230205

By:

Julg, A.;
Julg, P.

Publication type:

Article

Theoretical studies on the conformation of saccharides. V. Hydration of the acetal segment in glycosides.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 765, doi. 10.1002/qua.560230245

By:

Tvaroška, Igor;
Kožár, Tibor

Publication type:

Article

Short-time description of chemical reaction by Stochastic methods.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 473, doi. 10.1002/qua.560230216

By:

Fonseca, Teresa;
Gomes, J. A. N. F.;
Grigolini, Paolo

Publication type:

Article

Translation factors in atomic collisions.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 567, doi. 10.1002/qua.560230227

By:

Piacentini, R. D.

Publication type:

Article

Thermodynamic aspects on accuracy in the synthesis of biomolecules.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 687, doi. 10.1002/qua.560230238

By:

Blomberg, Clas

Publication type:

Article

Some remarks on multiconfiguration time-dependent Hartree-Fock theory.

Published in:

International Journal of Quantum Chemistry, 1983, v. 23, n. 2, p. 405, doi. 10.1002/qua.560230209

By:

McWeeny, R.

Publication type:

Article