Works matching IS 00207608 AND DT 1996 AND VI 57 AND IP 3

Results: 26

Comparison shopping for a gradient-corrected density functional.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 309, doi. 10.1002/(SICI)1097-461X(1996)57:3<309::AID-QUA4>3.0.CO;2-1

By:

Perdew, John P.;
Burke, Kieron

Publication type:

Article

New formulation of the analytical electronic energy and the regional density functional theory.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 423, doi. 10.1002/(SICI)1097-461X(1996)57:3<423::AID-QUA15>3.0.CO;2-4

By:

Tachibana, Akitomo

Publication type:

Article

Generalized overlap amplitudes for the lithium atom.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 355, doi. 10.1002/(SICI)1097-461X(1996)57:3<355::AID-QUA8>3.0.CO;2-X

By:

Morrison, Robert C.;
Mizell, Jerry R.;
Day, Orville W.

Publication type:

Article

A two-step method of calculation of the electronic structure of molecules with heavy atoms: Theoretical aspect.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 453, doi. 10.1002/(SICI)1097-461X(1996)57:3<453::AID-QUA19>3.0.CO;2-4

By:

Titov, A. V.

Publication type:

Article

Wave-function optimization by least-squares fitting of the exact wave function sampled by quantum Monte Carlo.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 321, doi. 10.1002/(SICI)1097-461X(1996)57:3<321::AID-QUA5>3.0.CO;2-#

By:

Bianchi, R.;
Bressanini, D.;
Cremaschi, P.;
Mella, M.;
Morosi, G.

Publication type:

Article

Optimization of a spin-coupled wave function built with partially orthogonalized orbitals.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 369, doi. 10.1002/(SICI)1097-461X(1996)57:3<369::AID-QUA10>3.0.CO;2-#

By:

Gianinetti, Ermanno;
Vandoni, Ida;
Colombo, Sergio

Publication type:

Article

Dimensional scaling and renormalization.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 295, doi. 10.1002/(SICI)1097-461X(1996)57:3<295::AID-QUA3>3.0.CO;2-T

By:

Herschbach, Dudley R.

Publication type:

Article

Quantum mechanical models in catalysis.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 413, doi. 10.1002/(SICI)1097-461X(1996)57:3<413::AID-QUA14>3.0.CO;2-4

By:

Tchougréeff, A. L.

Publication type:

Article

Spin-catalysis phenomena.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 519, doi. 10.1002/(SICI)1097-461X(1996)57:3<519::AID-QUA25>3.0.CO;2-X

By:

Minaev, Boris F.;
Ågren, Hans

Publication type:

Article

Theoretical description of dissipative vibrational dynamics using the density matrix in the state representation.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 343, doi. 10.1002/(SICI)1097-461X(1996)57:3<343::AID-QUA7>3.0.CO;2-Y

By:

Kühn, O.;
Malzahn, D.;
May, V.

Publication type:

Article

Relativistic effects on the electronic structure and bonding of [Ir(CN)5]3−.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 471, doi. 10.1002/(SICI)1097-461X(1996)57:3<471::AID-QUA21>3.0.CO;2-5

By:

Nogueira, S. R.;
Guenzburger, Diana

Publication type:

Article

A semiempirical study of C24N4 and its boron-nitrogen analogs.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 465, doi. 10.1002/(SICI)1097-461X(1996)57:3<465::AID-QUA20>3.0.CO;2-1

By:

Wang, Bo-Cheng;
Yu, Liang-Jye;
Wang, Wen-Jwu

Publication type:

Article

Relativistic regular two-component Hamiltonians.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 281, doi. 10.1002/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U

By:

van Lenthe, E.;
van Leeuwen, R.;
Baerends, E. J.;
Snijders, J. G.

Publication type:

Article

Sturmian basis sets in momentum space.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 401, doi. 10.1002/(SICI)1097-461X(1996)57:3<401::AID-QUA13>3.0.CO;2-6

By:

Avery, John;
Hansen, Tom Børsen;
Wang, Minchang;
Antonsen, Frank

Publication type:

Article

Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 501, doi. 10.1002/(SICI)1097-461X(1996)57:3<501::AID-QUA24>3.0.CO;2-4

By:

Cooper, David L.;
Ponec, Robert;
Thorsteinsson, Thorstein;
Raos, Guido

Publication type:

Article

Numerical investigation of a lower bound to the Thomas-Fermi kinetic energy and the validity of the Lieb conjecture for H−, He, Li+, B3+, O6+, Ne8+, and Mg12+.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 449, doi. 10.1002/(SICI)1097-461X(1996)57:3<449::AID-QUA18>3.0.CO;2-Z

By:

Csavinszky, P.

Publication type:

Article

CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH+ in the X3Σ− state.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 441, doi. 10.1002/(SICI)1097-461X(1996)57:3<441::AID-QUA17>3.0.CO;2-6

By:

Fisîer, Jirîí;
Vojtík, Jan

Publication type:

Article

Nonlinear sequence transformations: A computational tool for quantum mechanical and quantum chemical calculations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 265, doi. 10.1002/(SICI)1097-461X(1996)57:3<265::AID-QUA1>3.0.CO;2-W

By:

Weniger, Ernst Joachim

Publication type:

Article

Hartree-Fock difference approach to chemical valence: Three-electron indices in UHF approximation.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 377, doi. 10.1002/(SICI)1097-461X(1996)57:3<377::AID-QUA11>3.0.CO;2-1

By:

Nalewajski, Roman F.;
Mrozek, Janusz

Publication type:

Article

The extended Koopmans' theorem Fock operator and the generalized overlap amplitude one-electron operator.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 391, doi. 10.1002/(SICI)1097-461X(1996)57:3<391::AID-QUA12>3.0.CO;2-7

By:

Day, Orville W.

Publication type:

Article

Exploiting the analyticity of Schrödinger operators: Theory and the computation of partial cross sections.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 327, doi. 10.1002/(SICI)1097-461X(1996)57:3<327::AID-QUA6>3.0.CO;2-#

By:

Reinhardt, W. P.;
Han, Seungsuk

Publication type:

Article

On the fragmentation dynamics of NH3 → NH2 + H. I. MRD CI potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 429, doi. 10.1002/(SICI)1097-461X(1996)57:3<429::AID-QUA16>3.0.CO;2-Z

By:

Polák, Rudolf;
Paidarová, Ivana;
Sîpirko, Vladimír;
Kuntz, Philip J.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. fmi, doi. 10.1002/qua.560570301
Publication type:: Article

The self-consistent nonorthogonal group function approach in reduced basis frozen-core calculations.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 361, doi. 10.1002/(SICI)1097-461X(1996)57:3<361::AID-QUA9>3.0.CO;2-W

By:

Ferenczy, György G.

Publication type:

Article

Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide.

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 493, doi. 10.1002/(SICI)1097-461X(1996)57:3<493::AID-QUA23>3.0.CO;2-3

By:

Suárez, D.;
López, R.;
González, J.;
Sordo, T. L.;
Sordo, J. A.

Publication type:

Article

A theoretical study on CO2 insertion into an M(bond)H bond (M = Rh and Cu).

Published in:

International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 481, doi. 10.1002/(SICI)1097-461X(1996)57:3<481::AID-QUA22>3.0.CO;2-5

By:

Sakaki, Shigeyoshi;
Musashi, Yasuo

Publication type:

Article

Works matching IS 00207608 AND DT 1996 AND VI 57 AND IP 3

Comparison shopping for a gradient-corrected density functional.

New formulation of the analytical electronic energy and the regional density functional theory.

Generalized overlap amplitudes for the lithium atom.

A two-step method of calculation of the electronic structure of molecules with heavy atoms: Theoretical aspect.

Wave-function optimization by least-squares fitting of the exact wave function sampled by quantum Monte Carlo.

Optimization of a spin-coupled wave function built with partially orthogonalized orbitals.

Dimensional scaling and renormalization.

Quantum mechanical models in catalysis.

Spin-catalysis phenomena.

Theoretical description of dissipative vibrational dynamics using the density matrix in the state representation.

Relativistic effects on the electronic structure and bonding of [Ir(CN)<sub>5</sub>]<sup>3−</sup>.

A semiempirical study of C<sub>24</sub>N<sub>4</sub> and its boron-nitrogen analogs.

Relativistic regular two-component Hamiltonians.

Sturmian basis sets in momentum space.

Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions.

Numerical investigation of a lower bound to the Thomas-Fermi kinetic energy and the validity of the Lieb conjecture for H<sup>−</sup>, He, Li<sup>+</sup>, B3<sup>+</sup>, O6<sup>+</sup>, Ne<sup>8+</sup>, and Mg<sup>12+</sup>.

CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH<sup>+</sup> in the X<sup>3</sup>Σ<sup>−</sup> state.

Nonlinear sequence transformations: A computational tool for quantum mechanical and quantum chemical calculations.

Hartree-Fock difference approach to chemical valence: Three-electron indices in UHF approximation.

The extended Koopmans' theorem Fock operator and the generalized overlap amplitude one-electron operator.

Exploiting the analyticity of Schrödinger operators: Theory and the computation of partial cross sections.

On the fragmentation dynamics of NH<sub>3</sub> → NH<sub>2</sub> + H. I. MRD CI potential energy surfaces.

Masthead.

The self-consistent nonorthogonal group function approach in reduced basis frozen-core calculations.

Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide.

A theoretical study on CO<sub>2</sub> insertion into an M(bond)H bond (M = Rh and Cu).