Works matching IS 00207608 AND DT 2000 AND VI 76 AND IP 5

Results: 10

Do branched structures exist for cyanide-containing magnesium compounds? Computational studies on a range of mixed-ligand compounds XMg(CN) (X = F, Cl, OH, SH, NH2, CH3, CN).

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 626, doi. 10.1002/(SICI)1097-461X(2000)76:5<626::AID-QUA5>3.0.CO;2-B

By:

Petrie, Simon

Publication type:

Article

Multiplicity, instability, and SCF convergence problems in Hartree-Fock solutions.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 600, doi. 10.1002/(SICI)1097-461X(2000)76:5<600::AID-QUA2>3.0.CO;2-3

By:

Dardenne, L. E.;
Makiuchi, N.;
Malbouisson, L. A. C.;
Vianna, J. D. M.

Publication type:

Article

Prediction of solvation free energies from computed properties of solute molecular surfaces.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 643, doi. 10.1002/(SICI)1097-461X(2000)76:5<643::AID-QUA6>3.0.CO;2-F

By:

Politzer, Peter;
Murray, Jane S.;
Abu‐Awwad, Fakher

Publication type:

Article

Algebraic solutions for point groups: Cubic groups G in the group chain G⊃ T⊃ D2⊃ C2.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 585, doi. 10.1002/(SICI)1097-461X(2000)76:5<585::AID-QUA1>3.0.CO;2-N

By:

Chen, Jin‐Quan;
Fan, Peng‐Dong;
Paldus, Josef

Publication type:

Article

Study of chemical bonding in H2 and HF molecules: Wave function and density functional theory (DFT) parameters approach.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 662, doi. 10.1002/(SICI)1097-461X(2000)76:5<662::AID-QUA9>3.0.CO;2-7

By:

Kolandaivel, P.;
Suba, N.;
Senthilkumar, K.

Publication type:

Article

Exact solutions of the Schrödinger equation for 1,3 S states of the atom with Fues-Kratzer-type potential.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 618, doi. 10.1002/(SICI)1097-461X(2000)76:5<618::AID-QUA4>3.0.CO;2-9

By:

Yalçın, Zeynel;
Aktaş, Meti̇n;
Şi̇mşek, Mehmet

Publication type:

Article

Energies, fine structures, and transition rates of the core-excited states in BeII.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 656, doi. 10.1002/(SICI)1097-461X(2000)76:5<656::AID-QUA8>3.0.CO;2-#

By:

Wensheng, Deng;
Bingcong, Gou;
Lihong, Han;
Qianshu, Li

Publication type:

Article

Molecular dynamics simulations of the temperature-dependent behavior of aluminum, copper, and platinum.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 670, doi. 10.1002/(SICI)1097-461X(2000)76:5<670::AID-QUA10>3.0.CO;2-Q

By:

Alper, Howard E.;
Politzer, Peter

Publication type:

Article

Average distances in square-cell configurations.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 611, doi. 10.1002/(SICI)1097-461X(2000)76:5<611::AID-QUA3>3.0.CO;2-X

By:

Gutman, Ivan;
Klavžar, Sandi;
Rajapakse, Amal

Publication type:

Article

Studies of isomer stability using the maximum hardness principle (MHP).

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 5, p. 648, doi. 10.1002/(SICI)1097-461X(2000)76:5<648::AID-QUA7>3.0.CO;2-Y

By:

Jayakumar, N.;
Kolandaivel, P.

Publication type:

Article

Works matching IS 00207608 AND DT 2000 AND VI 76 AND IP 5

Do branched structures exist for cyanide-containing magnesium compounds? Computational studies on a range of mixed-ligand compounds XMg(CN) (X = F, Cl, OH, SH, NH<sub>2</sub>, CH<sub>3</sub>, CN).

Multiplicity, instability, and SCF convergence problems in Hartree-Fock solutions.

Prediction of solvation free energies from computed properties of solute molecular surfaces.

Algebraic solutions for point groups: Cubic groups G in the group chain G⊃ T⊃ D<sub>2</sub>⊃ C<sub>2</sub>.

Study of chemical bonding in H<sub>2</sub> and HF molecules: Wave function and density functional theory (DFT) parameters approach.

Exact solutions of the Schrödinger equation for <sup>1,3</sup> S states of the atom with Fues-Kratzer-type potential.

Energies, fine structures, and transition rates of the core-excited states in BeII.

Molecular dynamics simulations of the temperature-dependent behavior of aluminum, copper, and platinum.

Average distances in square-cell configurations.

Studies of isomer stability using the maximum hardness principle (MHP).