Works matching IS 00207608 AND DT 1992 AND VI 44 AND IP 4

Results: 18

Spin-independent three-body effective valence-shell operators: Application to molecular oxygen.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 643, doi. 10.1002/qua.560440418

By:

Kanzler, Alfred W.;
Freed, Karl F.;
Sheppard, Maurice G.

Publication type:

Article

Michael J. S. Dewar.

Published in:: International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 419, doi. 10.1002/qua.560440402
Publication type:: Article

A semiempirical SCF MO study of the interaction of odorant molecules with a biological substrate.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 549, doi. 10.1002/qua.560440413

By:

Wu, C. S.;
Myers, L. J.;
Worley, S. D.

Publication type:

Article

MNDO Calculations as a valuable tool for structure evaluation of contact ion pairs.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 449, doi. 10.1002/qua.560440406

By:

Havlas, Z.;
Nick, S.;
Bock, H.

Publication type:

Article

Simulated annealing to locate various stationary points in semiempirical methods.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 619, doi. 10.1002/qua.560440417

By:

Bockisch, F.;
Liotard, D.;
Rayez, J.-C.;
Duguay, B.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. fmi, doi. 10.1002/qua.560440401
Publication type:: Article

Peptide conformational analysis using the TRIPOS force field.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 543, doi. 10.1002/qua.560440412

By:

Wall, Craig G.;
Healy, Eamonn F.;
Fox, Marye Anne

Publication type:

Article

The semiempirical approach to chemistry.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 427, doi. 10.1002/qua.560440405

By:

Dewar, Michael J. S.

Publication type:

Article

Prototropic changes in cationic base-pair adducts. II. Guanine methylation.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 605, doi. 10.1002/qua.560440416

By:

Ford, George P.;
Wang, Bingze

Publication type:

Article

Semiempirical calculations of hyperpolarizabilities for extended π systems: Polyenes, polyynes, and polyphenyls.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 497, doi. 10.1002/qua.560440409

By:

Matsuzawa, Nobuyuki;
Dixon, David A.

Publication type:

Article

Comparison of MNDO to tight-binding, total-energy methods for surface atomic structure determination: Aluminum phosphide (110).

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 533, doi. 10.1002/qua.560440411

By:

Godin, T. J.;
LaFemina, John P.

Publication type:

Article

Biographical notes.

Published in:: International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 423, doi. 10.1002/qua.560440404
Publication type:: Article

Prototropic changes in cationic base-pair adducts. I. Guanine protonation.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 587, doi. 10.1002/qua.560440415

By:

Ford, George P.;
Wang, Bingze

Publication type:

Article

Semiempirical calculations of TiO2 (rutile) clusters.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 477, doi. 10.1002/qua.560440408

By:

Hagfeldt, Anders;
Siegbahn, Hans;
Lindquist, Sten-Eric;
Lunell, Sten

Publication type:

Article

Consistent parametrization of semiempirical MO methods.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 517, doi. 10.1002/qua.560440410

By:

Jug, Karl;
Krack, Matthias

Publication type:

Article

Introduction to paper symposium on semiempirical methods in Quantum Chemistry and solid-state theory.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 421, doi. 10.1002/qua.560440403

By:

Löwdin, Per-Olov;
Zerner, Michael

Publication type:

Article

NDDO/ MC: A new semiempirical SCF MO method for transition metal complexes.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 565, doi. 10.1002/qua.560440414

By:

Filatov, Michael J.;
Zilberberg, Igor L.;
Zhidomirov, George M.

Publication type:

Article

Transition-state structures for the reaction between styrene and tbutyl cyanoketene: Theoretical evidence for antarafacial characteristics in a π2 + π2 thermal cycloaddition.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 469, doi. 10.1002/qua.560440407

By:

Rzepa, Henry S.;
Wylie, William A.

Publication type:

Article

Works matching IS 00207608 AND DT 1992 AND VI 44 AND IP 4

Spin-independent three-body effective valence-shell operators: Application to molecular oxygen.

Michael J. S. Dewar.

A semiempirical SCF MO study of the interaction of odorant molecules with a biological substrate.

MNDO Calculations as a valuable tool for structure evaluation of contact ion pairs.

Simulated annealing to locate various stationary points in semiempirical methods.

Masthead.

Peptide conformational analysis using the TRIPOS force field.

The semiempirical approach to chemistry.

Prototropic changes in cationic base-pair adducts. II. Guanine methylation.

Semiempirical calculations of hyperpolarizabilities for extended π systems: Polyenes, polyynes, and polyphenyls.

Comparison of MNDO to tight-binding, total-energy methods for surface atomic structure determination: Aluminum phosphide (110).

Biographical notes.

Prototropic changes in cationic base-pair adducts. I. Guanine protonation.

Semiempirical calculations of TiO<sub>2</sub> (rutile) clusters.

Consistent parametrization of semiempirical MO methods.

Introduction to paper symposium on semiempirical methods in Quantum Chemistry and solid-state theory.

NDDO/ MC: A new semiempirical SCF MO method for transition metal complexes.

Transition-state structures for the reaction between styrene and <sup> t</sup>butyl cyanoketene: Theoretical evidence for antarafacial characteristics in a π<sup>2</sup> + π<sup>2</sup> thermal cycloaddition.