Works matching IS 00207608 AND DT 1996 AND VI 57 AND IP 5

Results: 20

Masthead.

Published in:: International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. fmi, doi. 10.1002/qua.560570501
Publication type:: Article

First π-electron transitions in finite polymethine chains.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 913, doi. 10.1002/(SICI)1097-461X(1996)57:5<913::AID-QUA11>3.0.CO;2-Y

By:

Repyakh, Irina

Publication type:

Article

An ab initio MO study on the thymine dimer and its radical cation.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 949, doi. 10.1002/(SICI)1097-461X(1996)57:5<949::AID-QUA15>3.0.CO;2-S

By:

Aida, Misako;
Kaneko, Motohisa;
Dupuis, Michel

Publication type:

Article

Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 811, doi. 10.1002/(SICI)1097-461X(1996)57:5<811::AID-QUA1>3.0.CO;2-0

By:

Champagne, Benoît;
André, Jean-Marie;
Öhrn, Yngve

Publication type:

Article

H2O and H2 interaction with ZnO surfaces: A MNDO, AM1, and PM3 theoretical study with large cluster models.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 861, doi. 10.1002/(SICI)1097-461X(1996)57:5<861::AID-QUA5>3.0.CO;2-W

By:

Martins, João B. L.;
Andrés, Juan;
Longo, Elson;
Taft, C. A.

Publication type:

Article

Effective mixing potentials and ordering thermodynamics of alloys.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 897, doi. 10.1002/(SICI)1097-461X(1996)57:5<897::AID-QUA9>3.0.CO;2-T

By:

Fuks, David;
Dorfman, Simon

Publication type:

Article

Lattice relaxation and order in the low-spin to high-spin transitions in molecular crystals.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 903, doi. 10.1002/(SICI)1097-461X(1996)57:5<903::AID-QUA10>3.0.CO;2-Y

By:

Tchougréeff, A. L.;
Darkhovskii, M. B.

Publication type:

Article

Theoretical studies on the decarboxylation reaction in thiamin catalysis.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 943, doi. 10.1002/(SICI)1097-461X(1996)57:5<943::AID-QUA14>3.0.CO;2-Y

By:

Friedemann, R.;
Breitkopf, C.

Publication type:

Article

Approach to nonadiabatic transitions by density matrix evolution and molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 975, doi. 10.1002/(SICI)1097-461X(1996)57:5<975::AID-QUA18>3.0.CO;2-W

By:

Berendsen, Herman J. C.;
Mavri, Janez

Publication type:

Article

Ab initio crystal orbital calculations on three-dimensional crystals of large bioorganic molecules and polymers.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 851, doi. 10.1002/(SICI)1097-461X(1996)57:5<851::AID-QUA4>3.0.CO;2-X

By:

Starikov, E. B.

Publication type:

Article

Hydrogen chemisorption on Pt/Ni (111) systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 887, doi. 10.1002/(SICI)1097-461X(1996)57:5<887::AID-QUA8>3.0.CO;2-U

By:

Mikušík, Peter;
Pick, Sš teěpán;
Castellani, Norberto J.;
Légaré, Pierre;
Demangeat, Claude

Publication type:

Article

Ab initio SCF structure investigation of β-hydroxypropionic acid and 3-aminopropionamide.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 929, doi. 10.1002/(SICI)1097-461X(1996)57:5<929::AID-QUA13>3.0.CO;2-S

By:

Cheng, Vincent K. W.;
Flock, Michaela;
Ramek, Michael

Publication type:

Article

Modeling of interaction properties of surfaces of phyllosilicates: A theoretical forecast of adsorption isotherms of noble gases at the talc surface.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 843, doi. 10.1002/(SICI)1097-461X(1996)57:5<843::AID-QUA3>3.0.CO;2-Y

By:

Nagy, L. Turi;
Tunega, D.;
Liška, M.

Publication type:

Article

Phase diagram of atom-vacancy solid solution.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 881, doi. 10.1002/(SICI)1097-461X(1996)57:5<881::AID-QUA7>3.0.CO;2-U

By:

Fuks, David;
Dorfman, Simon

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 985, doi. 10.1002/qua.560570502
Publication type:: Article

A microscopic study of the quantum critical behavior of the spin-1/2 anisotropic Heisenberg models.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 919, doi. 10.1002/(SICI)1097-461X(1996)57:5<919::AID-QUA12>3.0.CO;2-S

By:

Bishop, R. F.;
Hale, R. G.;
Xian, Y.

Publication type:

Article

The molecular structure of N-hydroxyurea.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 971, doi. 10.1002/(SICI)1097-461X(1996)57:5<971::AID-QUA17>3.0.CO;2-#

By:

La Manna, Gianfranco;
Barone, Giampaolo

Publication type:

Article

DNA base amino groups and their role in molecular interactions: Ab initio and preliminary density functional theory calculations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 959, doi. 10.1002/(SICI)1097-461X(1996)57:5<959::AID-QUA16>3.0.CO;2-S

By:

Šponer, Jiří;
Hobza, Pavel

Publication type:

Article

Hydrogen interaction with shallow and deep centers in GaAs.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 823, doi. 10.1002/(SICI)1097-461X(1996)57:5<823::AID-QUA2>3.0.CO;2-#

By:

Bonapasta, Aldo Amore;
Pavesi, Lorenzo

Publication type:

Article

RHF Ab initio electronic and molecular structures of a ((SINGLEBOND)Be2(SINGLEBOND))∞ chain.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 871, doi. 10.1002/(SICI)1097-461X(1996)57:5<871::AID-QUA6>3.0.CO;2-V

By:

Flamant, I.;
Mosley, D. H.;
Delhalle, J.;
André, J. M.;
Fripiat, J. G.

Publication type:

Article

Works matching IS 00207608 AND DT 1996 AND VI 57 AND IP 5

Masthead.

First π-electron transitions in finite polymethine chains.

An ab initio MO study on the thymine dimer and its radical cation.

Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models.

H<sub>2</sub>O and H<sub>2</sub> interaction with ZnO surfaces: A MNDO, AM1, and PM3 theoretical study with large cluster models.

Effective mixing potentials and ordering thermodynamics of alloys.

Lattice relaxation and order in the low-spin to high-spin transitions in molecular crystals.

Theoretical studies on the decarboxylation reaction in thiamin catalysis.

Approach to nonadiabatic transitions by density matrix evolution and molecular dynamics simulations.

Ab initio crystal orbital calculations on three-dimensional crystals of large bioorganic molecules and polymers.

Hydrogen chemisorption on Pt/Ni (111) systems.

Ab initio SCF structure investigation of β-hydroxypropionic acid and 3-aminopropionamide.

Modeling of interaction properties of surfaces of phyllosilicates: A theoretical forecast of adsorption isotherms of noble gases at the talc surface.

Phase diagram of atom-vacancy solid solution.

List of participants.

A microscopic study of the quantum critical behavior of the spin-1/2 anisotropic Heisenberg models.

The molecular structure of N-hydroxyurea.

DNA base amino groups and their role in molecular interactions: Ab initio and preliminary density functional theory calculations.

Hydrogen interaction with shallow and deep centers in GaAs.

RHF Ab initio electronic and molecular structures of a ((SINGLEBOND)Be<sub>2</sub>(SINGLEBOND))<sub>∞</sub> chain.