Works matching IS 00207608 AND DT 1996 AND VI 60 AND IP 7

Results: 59

Computation of curve-crossing diagrams by approximate valence bond method.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1249, doi. 10.1002/(SICI)1097-461X(1996)60:7<1249::AID-QUA5>3.0.CO;2-Z

By:

Rincón, Luis

Publication type:

Article

Stochastic path-integral method for chemical reaction dynamics: Application to the full 3D H3 system.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1303, doi. 10.1002/(SICI)1097-461X(1996)60:7<1303::AID-QUA11>3.0.CO;2-5

By:

Nagaoka, Masataka

Publication type:

Article

Wave-function splitting technique for calculating above-threshold ionization electron spectra.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1685, doi. 10.1002/(SICI)1097-461X(1996)60:7<1685::AID-QUA51>3.0.CO;2-X

By:

Chelkowski, S.;
Bandrauk, A. D.

Publication type:

Article

Simple modification of the LeeYangParr correlation functional to satisfy exact nonuniform scaling requirements.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1403, doi. 10.1002/(SICI)1097-461X(1996)60:7<1403::AID-QUA22>3.0.CO;2-3

By:

Ivanov, Stanislav

Publication type:

Article

Molecular shape transitions in grafted polymers under geometrical confinement.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1515, doi. 10.1002/(SICI)1097-461X(1996)60:7<1515::AID-QUA33>3.0.CO;2-#

By:

Arteca, Gustavo A.

Publication type:

Article

Analysis of chemical bonding in C2 using Dyson orbitals.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1623, doi. 10.1002/(SICI)1097-461X(1996)60:7<1623::AID-QUA44>3.0.CO;2-#

By:

Tong, Wei;
Morrison, Robert C.;
Day, Orville W.

Publication type:

Article

Intermolecular perturbation theory: Renormalized interaction energies.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1279, doi. 10.1002/(SICI)1097-461X(1996)60:7<1279::AID-QUA9>3.0.CO;2-W

By:

Adams, William H.

Publication type:

Article

Basis set and correlation effects on geometry of octahedral second-row transition-metal complexes.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1331, doi. 10.1002/(SICI)1097-461X(1996)60:7<1331::AID-QUA15>3.0.CO;2-7

By:

Broo, Anders

Publication type:

Article

Combined effect of the screening of a donor ion and the conduction band nonparabolicity on the binding energy of a donor at the center of a spherical quantum dot.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1719, doi. 10.1002/(SICI)1097-461X(1996)60:7<1719::AID-QUA55>3.0.CO;2-S

By:

Elabsy, A. M.;
Csavinszky, P.

Publication type:

Article

Ensemble density functional theory for inhomogeneous fractional quantum hall systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1443, doi. 10.1002/(SICI)1097-461X(1996)60:7<1443::AID-QUA26>3.0.CO;2-3

By:

Heinonen, O.;
Lubin, M. I.;
Johnson, M. D.

Publication type:

Article

Many-electron-wavepackets method.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1291, doi. 10.1002/(SICI)1097-461X(1996)60:7<1291::AID-QUA10>3.0.CO;2-8

By:

Nagao, H.;
Nakano, M.;
Yamanaka, S.;
Yamada, S.;
Yamaki, D.;
Shigemoto, I.;
Kiribayashi, S.;
Yamaguchi, K.;
Shigeta, Y.

Publication type:

Article

The π, π* state in formaldehyde and thioformaldehyde.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1661, doi. 10.1002/(SICI)1097-461X(1996)60:7<1661::AID-QUA48>3.0.CO;2-1

By:

Grein, F.;
Hachey, M. R. J.

Publication type:

Article

On the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1375, doi. 10.1002/(SICI)1097-461X(1996)60:7<1375::AID-QUA19>3.0.CO;2-3

By:

Gritsenko, Oleg V.;
Van Leeuwen, Robert;
Baerends, Evert Jan

Publication type:

Article

The Chairman's introductory remark.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1215, doi. 10.1002/qua.560600704

By:

Bergson, Göran

Publication type:

Article

Direct algorithm for the random-phase approximation.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1241, doi. 10.1002/(SICI)1097-461X(1996)60:7<1241::AID-QUA4>3.0.CO;2-Z

By:

Zakrzewski, V. G.;
Dolgounitcheva, O.;
Ortiz, J. V.

Publication type:

Article

Behavior of carriers in δ-doped quantum wells under in-plane magnetic fields.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1559, doi. 10.1002/(SICI)1097-461X(1996)60:7<1559::AID-QUA37>3.0.CO;2-W

By:

Lino, A. T.;
Takahashi, E. K.;
Scolfaro, L. M. R.;
Leite, J. R.

Publication type:

Article

The electronic g-tensor of MgF: A comparison of ROHF and MRDCI level results.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1679, doi. 10.1002/(SICI)1097-461X(1996)60:7<1679::AID-QUA50>3.0.CO;2-T

By:

Lushington, G. H.;
Grein, F.

Publication type:

Article

Spin-multiplet energies from time-dependent density functional theory.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1393, doi. 10.1002/(SICI)1097-461X(1996)60:7<1393::AID-QUA21>3.0.CO;2-4

By:

Petersilka, M.;
Gross, E. K. U.

Publication type:

Article

Theoretical study of the X-ray photoionization spectra of polycycloalkanes.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1505, doi. 10.1002/(SICI)1097-461X(1996)60:7<1505::AID-QUA32>3.0.CO;2-#

By:

Deleuze, M.;
Delhalle, J.

Publication type:

Article

Generalized conductor-like screening model (GCOSMO) for solvation: An assessment of its accuracy and applicability.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1615, doi. 10.1002/(SICI)1097-461X(1996)60:7<1615::AID-QUA43>3.0.CO;2-Y

By:

Truong, Thanh N.;
Nguyen, Uyen N.;
Stefanovich, Eugene V.

Publication type:

Article

Calculation of intramolecular force fields from second-derivative tensors.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1271, doi. 10.1002/(SICI)1097-461X(1996)60:7<1271::AID-QUA8>3.0.CO;2-W

By:

Seminario, Jorge M.

Publication type:

Article

Multireference basis-set reduction.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1325, doi. 10.1002/(SICI)1097-461X(1996)60:7<1325::AID-QUA14>3.0.CO;2-3

By:

Wenzel, Wolfgang;
Steiner, Matthew M.;
Wilson, Kenneth G.

Publication type:

Article

Comparisons of the theoretical calculation of nitrogen clusters by semiempirical MO method.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1709, doi. 10.1002/(SICI)1097-461X(1996)60:7<1709::AID-QUA54>3.0.CO;2-S

By:

Chen, Cheng;
Sun, Kuang-Chung

Publication type:

Article

Electronic structure and properties of MCO and M5CO carbonyls (M = Fe, Ni, Cu) by density functional methods.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1429, doi. 10.1002/(SICI)1097-461X(1996)60:7<1429::AID-QUA25>3.0.CO;2-Y

By:

Sosa, Ramon M.;
Gardiol, Patricia

Publication type:

Article

Free energy in relation to order parameter in magnets and pyroelectrics.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1549, doi. 10.1002/(SICI)1097-461X(1996)60:7<1549::AID-QUA36>3.0.CO;2-W

By:

March, N. H.;
Nip, A. M. L.;
Tuszyński, J. A.

Publication type:

Article

Condensed-phase effects on the conformational equilibrium of ethylene glycol.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1651, doi. 10.1002/(SICI)1097-461X(1996)60:7<1651::AID-QUA47>3.0.CO;2-1

By:

Cabral, B. J. Costa

Publication type:

Article

Attempts toward a pair density functional theory.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1361, doi. 10.1002/(SICI)1097-461X(1996)60:7<1361::AID-QUA18>3.0.CO;2-7

By:

Ziesche, Paul

Publication type:

Article

Hybrid quantum/classical studies of photodissociation and recombination of I2 ( A) in rare gas matrices: A linear chain model.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1479, doi. 10.1002/(SICI)1097-461X(1996)60:7<1479::AID-QUA29>3.0.CO;2-Y

By:

Guo, Hua;
Liu, Li

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1213, doi. 10.1002/qua.560600703

By:

Öhrn, N. Y.;
Sabin, J. R.;
Zerner, M. C.

Publication type:

Article

Efficient numerical method for finding the initial response of quantum processes to changes in the potential.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1231, doi. 10.1002/(SICI)1097-461X(1996)60:7<1231::AID-QUA3>3.0.CO;2-#

By:

Hagmann, Mark J.

Publication type:

Article

Resemblance analysis of molecular systems on the grounds of DFT-evaluated parameters. Platinum complexes and their anticancer activity.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1385, doi. 10.1002/(SICI)1097-461X(1996)60:7<1385::AID-QUA20>3.0.CO;2-2

By:

Schulz, L.;
Chojnacki, H.

Publication type:

Article

Iodine-doped transpolyacetylene.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1499, doi. 10.1002/(SICI)1097-461X(1996)60:7<1499::AID-QUA31>3.0.CO;2-X

By:

Das, G. P.;
Yeates, A. T.;
Dudis, D. S.

Publication type:

Article

Does the proton-transfer reaction take place in the ground state of phenol(H2O)4 clusters?

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1607, doi. 10.1002/(SICI)1097-461X(1996)60:7<1607::AID-QUA42>3.0.CO;2-W

By:

Watanabe, Hidekazu;
Iwata, Suehiro

Publication type:

Article

Nonadiabatic treatment of molecular systems by the wavepackets method.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1261, doi. 10.1002/(SICI)1097-461X(1996)60:7<1261::AID-QUA7>3.0.CO;2-X

By:

Nagao, H.;
Kodama, K.;
Shigeta, Y.;
Nishikawa, K.;
Kawabe, H.;
Nakano, M.;
Yamaguchi, K.

Publication type:

Article

On approximating electron repulsion integrals with linear combination of atomic-electron distributions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1319, doi. 10.1002/(SICI)1097-461X(1996)60:7<1319::AID-QUA13>3.0.CO;2-#

By:

Ten-No, Seiichiro;
Iwata, Suehiro

Publication type:

Article

Fission of metal clusters: A comparison of jellium model calculations and shell correction method calculations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1701, doi. 10.1002/(SICI)1097-461X(1996)60:7<1701::AID-QUA53>3.0.CO;2-#

By:

Koizumi, Hiroyasu;
Fukumoto, Yuji

Publication type:

Article

1996 Sanibel Symposia. List of participants.

Published in:: International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. ix, doi. 10.1002/qua.560600702
Publication type:: Article

Density functional study of Fe2 N2.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1419, doi. 10.1002/(SICI)1097-461X(1996)60:7<1419::AID-QUA24>3.0.CO;2-Y

By:

Zacarias, Angelica;
Castro, Miguel

Publication type:

Article

Path integral Monte Carlo method for ab initio calculation.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1223, doi. 10.1002/(SICI)1097-461X(1996)60:7<1223::AID-QUA2>3.0.CO;2-0

By:

Kawabe, H.;
Nagao, H.;
Nishikawa, K.

Publication type:

Article

Negative hydrogen and helium in a variety of debye plasmas.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1643, doi. 10.1002/(SICI)1097-461X(1996)60:7<1643::AID-QUA46>3.0.CO;2-#

By:

Zhang, Li;
Winkler, Peter

Publication type:

Article

Intensity and polarization of light emitted in slow ion-atom collisions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1469, doi. 10.1002/(SICI)1097-461X(1996)60:7<1469::AID-QUA28>3.0.CO;2-Y

By:

Dacosta, Herbert F. M.;
Micha, David A.;
Runge, Keith

Publication type:

Article

Investigation on the interaction on and the rotation of C60 in alkali-doped complexes A XA′3- XC60 (X = 1, 2, 3; A, A′ = alkali).

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1577, doi. 10.1002/(SICI)1097-461X(1996)60:7<1577::AID-QUA39>3.0.CO;2-Y

By:

Yan, Ji-Min;
Zhu, Chuan-Bao;
Xu, Zhi-Jin

Publication type:

Article

Self-expansion and compression of charged clusters of stabilized jellium.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1537, doi. 10.1002/(SICI)1097-461X(1996)60:7<1537::AID-QUA35>3.0.CO;2-Y

By:

Vieira, Armando;
Fiolhais, Carlos;
Brajczewska, Marta;
Perdew, John P.

Publication type:

Article

Fourier space for accurate ab initio RHF band structure calculations on chainlike systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1487, doi. 10.1002/(SICI)1097-461X(1996)60:7<1487::AID-QUA30>3.0.CO;2-Z

By:

Flamant, I.;
Fripiat, J. G.;
Delhalle, J.

Publication type:

Article

Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1351, doi. 10.1002/(SICI)1097-461X(1996)60:7<1351::AID-QUA17>3.0.CO;2-7

By:

Seminario, Jorge M.;
Politzer, Peter;
Soscun M., Humberto J.;
Zacarías, Angélica G.;
Castro, Miguel

Publication type:

Article

Using theoretical descriptors to model solvent effects in the isomerization of cis-stilbene.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1595, doi. 10.1002/(SICI)1097-461X(1996)60:7<1595::AID-QUA41>3.0.CO;2-Z

By:

McGill, R. Andrew;
Rice, Jane K.;
Baronavski, A. P.;
Owrutsky, J. C.;
Lowrey, Alfred H.;
Stavrev, Krassimir K.;
Tamm, Toomas;
Zerner, Michael C.

Publication type:

Article

Evaluation of the alpha-function for large parameter values.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1257, doi. 10.1002/(SICI)1097-461X(1996)60:7<1257::AID-QUA6>3.0.CO;2-Y

By:

Jones, H. W.;
Jain, J. L.

Publication type:

Article

Sinc collocation in quantum chemistry: Solving the planar coulomb Schrödinger equation.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1311, doi. 10.1002/(SICI)1097-461X(1996)60:7<1311::AID-QUA12>3.0.CO;2-7

By:

Koures, Vasilios G.;
Harris, Frank E.

Publication type:

Article

Linear response and quasiparticle calculations as probes of the Kohn-Sham eigenvalues in metals.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1457, doi. 10.1002/(SICI)1097-461X(1996)60:7<1457::AID-QUA27>3.0.CO;2-#

By:

Eguiluz, Adolfo G.

Publication type:

Article

DFT calculations of alternative structures in the allyl-nickel catalyzed polymerization of butadiene.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1409, doi. 10.1002/(SICI)1097-461X(1996)60:7<1409::AID-QUA23>3.0.CO;2-Y

By:

Boegel, H.;
Tobisch, S.

Publication type:

Article