Works matching IS 00207608 AND DT 1996 AND VI 60 AND IP 5

Results: 32

Gauche effect and PM3 calculation of open-chain polyphosphorus hydrides.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1037, doi. 10.1002/(SICI)1097-461X(1996)60:5<1037::AID-QUA10>3.0.CO;2-4

By:

Ding, Fu-Jiang;
Zhang, Liang-Fu

Publication type:

Article

Molecular modeling on platelet-activating factor (PAF) and new proposed PAF antagonists.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1069, doi. 10.1002/(SICI)1097-461X(1996)60:5<1069::AID-QUA14>3.0.CO;2-2

By:

De Sant'anna, Carlos M. R.;
De Alencastro, Ricardo Bicca;
Fraga, Carlos A. M.;
Barreiro, Eliezer J.;
Da Motta Neto, Joaquim Delphino

Publication type:

Article

The Wiener polynomial of a graph.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 959, doi. 10.1002/(SICI)1097-461X(1996)60:5<959::AID-QUA2>3.0.CO;2-W

By:

Sagan, Bruce E.;
Yeh, Yeong-Nan;
Zhang, Ping

Publication type:

Article

A simple method of treating integrals containing Hylleraas-Ore molecular functions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1001, doi. 10.1002/(SICI)1097-461X(1996)60:5<1001::AID-QUA6>3.0.CO;2-4

By:

Ungier, W.;
Suffczýnski, M.

Publication type:

Article

Holes in diamond or carbon nitride lattices.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1065, doi. 10.1002/(SICI)1097-461X(1996)60:5<1065::AID-QUA13>3.0.CO;2-6

By:

Balaban, Alexandru T.;
Klein, Douglas J.;
Seitz, William A.

Publication type:

Article

Analytical expressions for the count of LM-conjugated circuits of benzenoid hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 943, doi. 10.1002/(SICI)1097-461X(1996)60:5<943::AID-QUA1>3.0.CO;2-X

By:

Guo, Xiaofeng;
Randić, M.;
Klein, D. J.

Publication type:

Article

Selection of basis sets for atoms and molecules in cavities.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 993, doi. 10.1002/(SICI)1097-461X(1996)60:5<993::AID-QUA5>3.0.CO;2-S

By:

Rajadell, F.;
Planelles, J.;
Jaskólski, W.;
Zicovich-Wilson, C.

Publication type:

Article

Modifications of virtual orbitals in the limited CI calculations for electron-rich molecules.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1027, doi. 10.1002/(SICI)1097-461X(1996)60:5<1027::AID-QUA9>3.0.CO;2-2

By:

Wasilewski, J.;
Zelek, S.;
Wierzbowska, Malgorzata

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. fmi, doi. 10.1002/qua.560600501
Publication type:: Article

Role of the oxygen content in TlBa1.2 La0.8 CuO5 + δ superconductors.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1057, doi. 10.1002/(SICI)1097-461X(1996)60:5<1057::AID-QUA12>3.0.CO;2-4

By:

Ming, Li

Publication type:

Article

Spin-free approach for evaluation of electronic matrix elements using character operators of ℒN.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 983, doi. 10.1002/(SICI)1097-461X(1996)60:5<983::AID-QUA4>3.0.CO;2-T

By:

Friis-Jensen, Britt;
Rettrup, Sten

Publication type:

Article

The Laplacian of the electronic density at the valence-shell charge concentration (VSCC): A comparative study of effective core potential and full-electron calculations in Mo compounds. II.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1015, doi. 10.1002/(SICI)1097-461X(1996)60:5<1015::AID-QUA8>3.0.CO;2-3

By:

Sierraalta, Anibal;
Ruette, Fernando

Publication type:

Article

Transfer of excitation energy in a three-dimensional-doped molecular crystal. V. Self-consistency of the temporal processes involved in energy transfer in photosynthetic units.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1045, doi. 10.1002/(SICI)1097-461X(1996)60:5<1045::AID-QUA11>3.0.CO;2-6

By:

Datta, S. N.;
Tandon, D.;
Mallik, B.

Publication type:

Article

Analysis of electrostatic and hydrophobic complementarities between chymotrypsin and avian ovomucoid third domains using molecular electrostatic potential: Effect of residue replacements.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1081, doi. 10.1002/(SICI)1097-461X(1996)60:5<1081::AID-QUA15>3.0.CO;2-A

By:

Nakajima, Hideo;
Kikuchi, Osamu

Publication type:

Article

Semiempirical Hamiltonians for spatially confined π-electron systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 971, doi. 10.1002/(SICI)1097-461X(1996)60:5<971::AID-QUA3>3.0.CO;2-U

By:

Planelles, J.;
Zicovich-Wilson, C.;
Jaskólski, W.;
Corma, A.

Publication type:

Article

Post-Hartree-Fock and DFT level studies on the Cl2CO ...︁ Cl2 complex: Accurate molecular parameters, harmonic vibrational frequencies, and interaction energies.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1007, doi. 10.1002/(SICI)1097-461X(1996)60:5<1007::AID-QUA7>3.0.CO;2-4

By:

Nowek, Andrzej;
Leszczýnski, Jerzy

Publication type:

Article

Gauche effect and PM3 calculation of open-chain polyphosphorus hydrides.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1037, doi. 10.1002/(SICI)1097-461X(1996)60:5<1037::AID-QUA10>3.0.CO;2-4

By:

Ding, Fu-Jiang;
Zhang, Liang-Fu

Publication type:

Article

Selection of basis sets for atoms and molecules in cavities.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 993, doi. 10.1002/(SICI)1097-461X(1996)60:5<993::AID-QUA5>3.0.CO;2-S

By:

Rajadell, F.;
Planelles, J.;
Jaskólski, W.;
Zicovich-Wilson, C.

Publication type:

Article

The Wiener polynomial of a graph.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 959, doi. 10.1002/(SICI)1097-461X(1996)60:5<959::AID-QUA2>3.0.CO;2-W

By:

Sagan, Bruce E.;
Yeh, Yeong-Nan;
Zhang, Ping

Publication type:

Article

A simple method of treating integrals containing Hylleraas-Ore molecular functions.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1001, doi. 10.1002/(SICI)1097-461X(1996)60:5<1001::AID-QUA6>3.0.CO;2-4

By:

Ungier, W.;
Suffczýnski, M.

Publication type:

Article

Holes in diamond or carbon nitride lattices.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1065, doi. 10.1002/(SICI)1097-461X(1996)60:5<1065::AID-QUA13>3.0.CO;2-6

By:

Balaban, Alexandru T.;
Klein, Douglas J.;
Seitz, William A.

Publication type:

Article

Analytical expressions for the count of LM-conjugated circuits of benzenoid hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 943, doi. 10.1002/(SICI)1097-461X(1996)60:5<943::AID-QUA1>3.0.CO;2-X

By:

Guo, Xiaofeng;
Randić, M.;
Klein, D. J.

Publication type:

Article

Molecular modeling on platelet-activating factor (PAF) and new proposed PAF antagonists.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1069, doi. 10.1002/(SICI)1097-461X(1996)60:5<1069::AID-QUA14>3.0.CO;2-2

By:

De Sant'anna, Carlos M. R.;
De Alencastro, Ricardo Bicca;
Fraga, Carlos A. M.;
Barreiro, Eliezer J.;
Da Motta Neto, Joaquim Delphino

Publication type:

Article

Modifications of virtual orbitals in the limited CI calculations for electron-rich molecules.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1027, doi. 10.1002/(SICI)1097-461X(1996)60:5<1027::AID-QUA9>3.0.CO;2-2

By:

Wasilewski, J.;
Zelek, S.;
Wierzbowska, Malgorzata

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. fmi, doi. 10.1002/qua.560600501
Publication type:: Article

Role of the oxygen content in TlBa.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1057, doi. 10.1002/(SICI)1097-461X(1996)60:5<1057::AID-QUA12>3.0.CO;2-4

By:

Ming, Li

Publication type:

Article

Spin-free approach for evaluation of electronic matrix elements using character operators of ℒ.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 983, doi. 10.1002/(SICI)1097-461X(1996)60:5<983::AID-QUA4>3.0.CO;2-T

By:

Friis-Jensen, Britt;
Rettrup, Sten

Publication type:

Article

The Laplacian of the electronic density at the valence-shell charge concentration (VSCC): A comparative study of effective core potential and full-electron calculations in Mo compounds. II.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1015, doi. 10.1002/(SICI)1097-461X(1996)60:5<1015::AID-QUA8>3.0.CO;2-3

By:

Sierraalta, Anibal;
Ruette, Fernando

Publication type:

Article

Transfer of excitation energy in a three-dimensional-doped molecular crystal. V. Self-consistency of the temporal processes involved in energy transfer in photosynthetic units.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1045, doi. 10.1002/(SICI)1097-461X(1996)60:5<1045::AID-QUA11>3.0.CO;2-6

By:

Datta, S. N.;
Tandon, D.;
Mallik, B.

Publication type:

Article

Analysis of electrostatic and hydrophobic complementarities between chymotrypsin and avian ovomucoid third domains using molecular electrostatic potential: Effect of residue replacements.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1081, doi. 10.1002/(SICI)1097-461X(1996)60:5<1081::AID-QUA15>3.0.CO;2-A

By:

Nakajima, Hideo;
Kikuchi, Osamu

Publication type:

Article

Semiempirical Hamiltonians for spatially confined π-electron systems.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 971, doi. 10.1002/(SICI)1097-461X(1996)60:5<971::AID-QUA3>3.0.CO;2-U

By:

Planelles, J.;
Zicovich-Wilson, C.;
Jaskólski, W.;
Corma, A.

Publication type:

Article

Post-Hartree-Fock and DFT level studies on the Cl.

Published in:

International Journal of Quantum Chemistry, 1996, v. 60, n. 5, p. 1007, doi. 10.1002/(SICI)1097-461X(1996)60:5<1007::AID-QUA7>3.0.CO;2-4

By:

Nowek, Andrzej;
Leszczýnski, Jerzy

Publication type:

Article

Works matching IS 00207608 AND DT 1996 AND VI 60 AND IP 5

Gauche effect and PM3 calculation of open-chain polyphosphorus hydrides.

Molecular modeling on platelet-activating factor (PAF) and new proposed PAF antagonists.

The Wiener polynomial of a graph.

A simple method of treating integrals containing Hylleraas-Ore molecular functions.

Holes in diamond or carbon nitride lattices.

Analytical expressions for the count of LM-conjugated circuits of benzenoid hydrocarbons.

Selection of basis sets for atoms and molecules in cavities.

Modifications of virtual orbitals in the limited CI calculations for electron-rich molecules.

Masthead.

Role of the oxygen content in TlBa<sub>1.2</sub> La<sub>0.8</sub> CuO<sub>5 + δ</sub> superconductors.

Spin-free approach for evaluation of electronic matrix elements using character operators of ℒ<sub>N</sub>.

The Laplacian of the electronic density at the valence-shell charge concentration (VSCC): A comparative study of effective core potential and full-electron calculations in Mo compounds. II.

Transfer of excitation energy in a three-dimensional-doped molecular crystal. V. Self-consistency of the temporal processes involved in energy transfer in photosynthetic units.

Analysis of electrostatic and hydrophobic complementarities between chymotrypsin and avian ovomucoid third domains using molecular electrostatic potential: Effect of residue replacements.

Semiempirical Hamiltonians for spatially confined π-electron systems.

Post-Hartree-Fock and DFT level studies on the Cl<sub>2</sub>CO ...︁ Cl<sub>2</sub> complex: Accurate molecular parameters, harmonic vibrational frequencies, and interaction energies.

Gauche effect and PM3 calculation of open-chain polyphosphorus hydrides.

Selection of basis sets for atoms and molecules in cavities.

The Wiener polynomial of a graph.

A simple method of treating integrals containing Hylleraas-Ore molecular functions.

Holes in diamond or carbon nitride lattices.

Analytical expressions for the count of LM-conjugated circuits of benzenoid hydrocarbons.

Molecular modeling on platelet-activating factor (PAF) and new proposed PAF antagonists.

Modifications of virtual orbitals in the limited CI calculations for electron-rich molecules.

Masthead.

Role of the oxygen content in TlBa.

Spin-free approach for evaluation of electronic matrix elements using character operators of ℒ.

The Laplacian of the electronic density at the valence-shell charge concentration (VSCC): A comparative study of effective core potential and full-electron calculations in Mo compounds. II.

Transfer of excitation energy in a three-dimensional-doped molecular crystal. V. Self-consistency of the temporal processes involved in energy transfer in photosynthetic units.

Analysis of electrostatic and hydrophobic complementarities between chymotrypsin and avian ovomucoid third domains using molecular electrostatic potential: Effect of residue replacements.

Semiempirical Hamiltonians for spatially confined π-electron systems.

Post-Hartree-Fock and DFT level studies on the Cl.