Works matching IS 00207608 AND DT 2000 AND VI 80 AND IP 2

Results: 20

Theoretical description of aromaticity in superphane cages.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 258, doi. 10.1002/1097-461X(2000)80:2<258::AID-QUA20>3.0.CO;2-X

By:

Mireles, N.;
Salcedo, R.;
Sansores, L. E.;
Martínez, A.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 85, doi. 10.1002/1097-461X(2000)80:2<85::AID-QUA3>3.0.CO;2-F
Publication type:: Article

Bond stretching and electronic correlation in relation to mechanical and tribological properties of solids.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 193, doi. 10.1002/1097-461X(2000)80:2<193::AID-QUA13>3.0.CO;2-J

By:

March, N. H.

Publication type:

Article

Internal temperature concept for fast-transient dynamics of chemical species in solution.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 117, doi. 10.1002/1097-461X(2000)80:2<117::AID-QUA7>3.0.CO;2-7

By:

Nagaoka, Masataka;
Okamoto, Takuya;
Maruyama, Yutaka

Publication type:

Article

HSAB principle: Applications of its global and local forms in organic chemistry.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 227, doi. 10.1002/1097-461X(2000)80:2<227::AID-QUA17>3.0.CO;2-N

By:

Geerlings, P.;
De Proft, F.

Publication type:

Article

Panel discussion: on 'The status of the theory of chemical reactions,' Third CISTCP, Mexico City, November 8-13, 1999.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 80, doi. 10.1002/1097-461X(2000)80:2<80::AID-QUA2>3.0.CO;2-X

By:

Castro, Miguel

Publication type:

Article

Density functional study of dimers of dimethylnitramine.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 184, doi. 10.1002/1097-461X(2000)80:2<184::AID-QUA12>3.0.CO;2-O

By:

Politzer, Peter;
Concha, Monica C.;
Murray, Jane S.

Publication type:

Article

Resonant tunneling in the presence of two electric fields: One static and the other oscillating.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 110, doi. 10.1002/1097-461X(2000)80:2<110::AID-QUA6>3.0.CO;2-V

By:

Lefebvre, R.

Publication type:

Article

On the stability and reactivity of C-Si heterofullerenes.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 220, doi. 10.1002/1097-461X(2000)80:2<220::AID-QUA16>3.0.CO;2-X

By:

Tenorio, Francisco J.;
Robles, Juvencio

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 79, doi. 10.1002/1097-461X(2000)80:2<79::AID-QUA1>3.0.CO;2-A

By:

Castro, Miguel;
Ladik, Janos

Publication type:

Article

Chemical bonding features of the ternary alkali metal platinum and palladium hydrides.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 141, doi. 10.1002/1097-461X(2000)80:2<141::AID-QUA10>3.0.CO;2-8

By:

Orgaz, Emilio;
Gupta, Michèle

Publication type:

Article

Odd-even alternation of global hardnesses in the Na n ( n=2-9) clusters.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 105, doi. 10.1002/1097-461X(2000)80:2<105::AID-QUA5>3.0.CO;2-K

By:

Mineva, Tzonka;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

Quantum dynamics of laser- and field-induced desorption of molecules from metal surfaces.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 210, doi. 10.1002/1097-461X(2000)80:2<210::AID-QUA15>3.0.CO;2-2

By:

Saalfrank, Peter

Publication type:

Article

Space-group approach to the nodal structure of superconducting order parameter in ferromagnetic and antiferromagnetic materials.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 133, doi. 10.1002/1097-461X(2000)80:2<133::AID-QUA9>3.0.CO;2-B

By:

Yarzhemsky, V. G.

Publication type:

Article

Electronic structure of Ge3N4 possible structures.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 249, doi. 10.1002/1097-461X(2000)80:2<249::AID-QUA19>3.0.CO;2-9

By:

Molina, B.;
Sansores, L. E.

Publication type:

Article

Spectra of charged solitons and temperature dependence of the mobility of neutral solitons in trans-polyacetylene.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 153, doi. 10.1002/1097-461X(2000)80:2<153::AID-QUA11>3.0.CO;2-0

By:

Förner, Wolfgang

Publication type:

Article

Interaction of chemical bonds. V. Perturbative corrections to geminal-type wave functions.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 96, doi. 10.1002/1097-461X(2000)80:2<96::AID-QUA4>3.0.CO;2-8

By:

Rosta, E.;
Surján, P. R.

Publication type:

Article

DFT study of the interaction of the HZSM-5 zeolite with the benzene molecule.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 125, doi. 10.1002/1097-461X(2000)80:2<125::AID-QUA8>3.0.CO;2-9

By:

Zaragoza, I. P.;
Martínez‐Magadán, J. M.;
Santamaria, R.;
Dixon, D.;
Castro, M.

Publication type:

Article

New method of rapid and accurate evaluation for multicenter bielectronic integrals over B functions.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 236, doi. 10.1002/1097-461X(2000)80:2<236::AID-QUA18>3.0.CO;2-I

By:

Safouhi, H.;
Hoggan, P. E.

Publication type:

Article

Scalar-relativistic density functional and ab initio pseudopotential study of zero-valent d and f metal bis-η6-benzene sandwich complexes M(C6H6)2 (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U).

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 2, p. 201, doi. 10.1002/1097-461X(2000)80:2<201::AID-QUA14>3.0.CO;2-7

By:

Hong, Gongyi;
Dolg, Michael;
Li, Lemin

Publication type:

Article

Works matching IS 00207608 AND DT 2000 AND VI 80 AND IP 2

Theoretical description of aromaticity in superphane cages.

List of participants.

Bond stretching and electronic correlation in relation to mechanical and tribological properties of solids.

Internal temperature concept for fast-transient dynamics of chemical species in solution.

HSAB principle: Applications of its global and local forms in organic chemistry.

Panel discussion: on 'The status of the theory of chemical reactions,' Third CISTCP, Mexico City, November 8-13, 1999.

Density functional study of dimers of dimethylnitramine.

Resonant tunneling in the presence of two electric fields: One static and the other oscillating.

On the stability and reactivity of C-Si heterofullerenes.

Introduction.

Chemical bonding features of the ternary alkali metal platinum and palladium hydrides.

Odd-even alternation of global hardnesses in the Na<sub> n</sub> ( n=2-9) clusters.

Quantum dynamics of laser- and field-induced desorption of molecules from metal surfaces.

Space-group approach to the nodal structure of superconducting order parameter in ferromagnetic and antiferromagnetic materials.

Electronic structure of Ge<sub>3</sub>N<sub>4</sub> possible structures.

Spectra of charged solitons and temperature dependence of the mobility of neutral solitons in trans-polyacetylene.

Interaction of chemical bonds. V. Perturbative corrections to geminal-type wave functions.

DFT study of the interaction of the HZSM-5 zeolite with the benzene molecule.

New method of rapid and accurate evaluation for multicenter bielectronic integrals over B functions.

Scalar-relativistic density functional and ab initio pseudopotential study of zero-valent d and f metal bis-η<sup>6</sup>-benzene sandwich complexes M(C<sub>6</sub>H<sub>6</sub>)<sub>2</sub> (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U).