Works matching IS 00207608 AND DT 1996 AND VI 61 AND IP 6

Results: 12

Calculations of the structure and electronic properties of extended polar hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 991, doi. 10.1002/(SICI)1097-461X(1997)61:6<991::AID-QUA11>3.0.CO;2-4

By:

Morley, John O.

Publication type:

Article

Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 899, doi. 10.1002/(SICI)1097-461X(1997)61:6<899::AID-QUA3>3.0.CO;2-R

By:

Schreckenbach, Georg;
Ziegler, Tom

Publication type:

Article

Optimized Gaussian basis sets for use with relativistic effective (core) potentials: K, Ca, Ga-Kr.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 943, doi. 10.1002/(SICI)1097-461X(1997)61:6<943::AID-QUA7>3.0.CO;2-W

By:

Blaudeau, J.-P.;
Curtiss, L. A.

Publication type:

Article

Structure and energy of the positively ionized water clusters.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 981, doi. 10.1002/(SICI)1097-461X(1997)61:6<981::AID-QUA10>3.0.CO;2-4

By:

Novakovskaya, Yulia V.;
Stepanov, Nikolai F.

Publication type:

Article

Design of an exchange functional with correct asymptotics.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 891, doi. 10.1002/(SICI)1097-461X(1997)61:6<891::AID-QUA2>3.0.CO;2-R

By:

Santamaria, R.

Publication type:

Article

Substitution effects by SCF and Hückel theory.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 919, doi. 10.1002/(SICI)1097-461X(1997)61:6<919::AID-QUA4>3.0.CO;2-Z

By:

Grayson, Martin

Publication type:

Article

Comprehensive strategy for the calculation of overlap integrals with Slater-type orbitals.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 881, doi. 10.1002/(SICI)1097-461X(1997)61:6<881::AID-QUA1>3.0.CO;2-S

By:

Jones, Herbert W.

Publication type:

Article

Addendum to construction of linearly independent relativistic symmetry orbitals for finite double-point groups including time-reversal symmetry.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 929, doi. 10.1002/(SICI)1097-461X(1997)61:6<929::AID-QUA5>3.0.CO;2-Y

By:

Meyer, J.

Publication type:

Article

Theoretical studies on local anesthetics: Procaine, lidocaine, tetracaine, bupivacaine, and dibucaine-neutral and monoprotonated.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 959, doi. 10.1002/(SICI)1097-461X(1997)61:6<959::AID-QUA9>3.0.CO;2-V

By:

Da Motta Neto, Joaquim Delphino;
De Alencastro, Ricardo Bicca

Publication type:

Article

Electrostatic medium effects and formal quantum structure-activity relationships in apomorphines interacting with D.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 997, doi. 10.1002/(SICI)1097-461X(1997)61:6<997::AID-QUA12>3.0.CO;2-Z

By:

Gómez-Jeria, Juan Sebastián;
Ojeda-Vergara, Mario

Publication type:

Article

Correlation entropy of the H.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 935, doi. 10.1002/(SICI)1097-461X(1997)61:6<935::AID-QUA6>3.0.CO;2-X

By:

Gersdorf, Peter;
John, Walter;
Perdew, John P.;
Ziesche, Paul

Publication type:

Article

An ab initio study of the structure, dissociation energy, and heat of formation of Na.

Published in:

International Journal of Quantum Chemistry, 1996, v. 61, n. 6, p. 953, doi. 10.1002/(SICI)1097-461X(1997)61:6<953::AID-QUA8>3.0.CO;2-V

By:

Zhao, Yongfang;
Gu, Tingkun;
Pan, Soufu;
Sun, Jing

Publication type:

Article