Works matching IS 00207608 AND DT 1992 AND VI 44

Results: 177

Review of algebraic and diagrammatic methods in many-fermion theory. By Frank E. Harris, Hendrik J. Monkhorst, and David L. Freeman, Oxford University Press, Inc., New York, 1992.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 1069, doi. 10.1002/qua.560440611

By:

Jørgensen, Poul

Publication type:

Article

Constrained self-consistent-field wave functions with improved long-range behavior.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 985, doi. 10.1002/qua.560440604

By:

Thakkar, Ajit J.;
Koga, Toshikatsu;
Matsuyama, Hisashi;
Archibong, Edet F.

Publication type:

Article

Static polarizabilities for the ne-isoelectronic series using Harbola-Sahni potential.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 1041, doi. 10.1002/qua.560440608

By:

Samuel, J.;
Sen, K. D.

Publication type:

Article

Experimental and computed bond lengths: The importance of their differences.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 1057, doi. 10.1002/qua.560440610

By:

Hargittai, Magdolna;
Hargittai, István

Publication type:

Article

Broken symmetry solutions of the two-dimensional extended hubbard model and their instability conditions.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 949, doi. 10.1002/qua.560440603

By:

Yamamoto, Shoji;
Ozaki, Masa-Aki

Publication type:

Article

Group electronegativity and Fukui function studies of the substituent effects in aromatic and inorganic systems.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 1027, doi. 10.1002/qua.560440607

By:

Korchowiec, J.;
Nalewajski, R. F.

Publication type:

Article

Magnetic susceptibility of some derivatives of cellulose and their mixtures: Theory and experiment.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 935, doi. 10.1002/qua.560440602

By:

Sadykova, A. Yu.;
Saykaeva, A. S.;
Kostochko, A. V.;
Glebov, A. N.;
Moozyukov, V. G.

Publication type:

Article

The electronic structure of Keggin anion (PW.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 1015, doi. 10.1002/qua.560440606

By:

Chen, T. L.;
Ji, J.;
Xiao, S. X.;
Cai, T. X.;
Yan, G. S.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. fmi, doi. 10.1002/qua.560440601
Publication type:: Article

Announcement.

Published in:: International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 1071, doi. 10.1002/qua.560440612
Publication type:: Article

A regional embedding method.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 997, doi. 10.1002/qua.560440605

By:

Zou, P. F.

Publication type:

Article

Average virtual orbitals in configuration interaction studies with application to the low-lying singlet states of the carbon monoxide and acetone molecules.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 6, p. 1045, doi. 10.1002/qua.560440609

By:

Mogensen, Benny J.;
Rettrup, Sten

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. fmi, doi. 10.1002/qua.560440501
Publication type:: Article

The modified all-valence.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 831, doi. 10.1002/qua.560440512

By:

Roszak, S.;
Lipiński, J.

Publication type:

Article

Algorithmic tools in the study of semiempirical potential surfaces.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 723, doi. 10.1002/qua.560440505

By:

Liotard, Daniel A.

Publication type:

Article

Valence-bond calculations on ZNO and HGO using integrals computed through the semiempirical.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 887, doi. 10.1002/qua.560440516

By:

Sola, Miquel;
Balcells, Merce;
Duran, Miquel;
Lledos, Agusti;
Bertran, Juan

Publication type:

Article

A semiempirical investigation of interelectronic exchange coupling in bisected poly(1,4-phenylene) polycation model systems.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 785, doi. 10.1002/qua.560440509

By:

Lahti, Paul M.

Publication type:

Article

Extension of.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 807, doi. 10.1002/qua.560440511

By:

Thiel, Walter;
Voityuk, Alexander A.

Publication type:

Article

A semiempirical study of the reaction of the hemimercaptal of methylglyoxal and glutathione at the active center of glyoxalase I.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 699, doi. 10.1002/qua.560440504

By:

Ventura, Oscar N.;
Cubas, María L.

Publication type:

Article

A critical examination of H-bonding interactions calculated using the.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 869, doi. 10.1002/qua.560440515

By:

Dannenberg, J. J.;
Evleth, E. M.

Publication type:

Article

Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 773, doi. 10.1002/qua.560440508

By:

Lu, Yuh-Jy;
Lee, Shyi-Long

Publication type:

Article

Intermediates of the borane reduction of some imidazolidines: An.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 795, doi. 10.1002/qua.560440510

By:

Bodor, Nicholas;
Prokai, Laszlo

Publication type:

Article

Novel pentacoordinated bridged silicon anions.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 691, doi. 10.1002/qua.560440503

By:

Davis, Larry P.;
Burggraf, Larry W.;
Gordon, Mark S.

Publication type:

Article

On the agostic interaction in lanthanide phenylene complexes: An.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 853, doi. 10.1002/qua.560440514

By:

Jahns, V.;
Köstlmeier, S.;
Kotzian, M.;
Röusch, N.;
Watson, P. L.

Publication type:

Article

An.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 759, doi. 10.1002/qua.560440507

By:

Pierini, A. B.;
Borosky, G. L.;
Baumgartner, M. T.

Publication type:

Article

Effect of hydrogen bonding and cooperativity on stretching force constants of formamide.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 679, doi. 10.1002/qua.560440502

By:

Shivaglal, M. C.;
Singh, Surjit

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

Calculation of the long-range coupling between electrons in lone pairs and double bonds using semiempirical and ab initio methods.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 839, doi. 10.1002/qua.560440513

By:

Braga, Manuel;
Larsson, Sven

Publication type:

Article

A combined quantum chemical/molecular mechanical study of hydrogen-bonded systems.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 897, doi. 10.1002/qua.560440517

By:

Vasilyev, V. V.;
Bliznyuk, A. A.;
Voityuk, A. A.

Publication type:

Article

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

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

On the implications of the structure of 3′-azido-3′-deoxythymidine and related compounds to antiviral activity.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 743, doi. 10.1002/qua.560440506

By:

Da Motta Neto, Joaquim Delphino;
Zerner, Michael C.;
De Alencastro, Ricardo Bicca

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

Investigating the possibility of simultaneously finding an electron-hole and an electron-pair in a molecule: Delocalization, competition of ionic vs. covalent character, and related effects in push-pull ethylenes.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 3, p. 337, doi. 10.1002/qua.560440304

By:

Karafiloglou, Padeleimon;
Marcos, Enrique Sánchez

Publication type:

Article

Simplified derivation of a one-range addition theorem of the Yukawa potential.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 3, p. 405, doi. 10.1002/qua.560440308

By:

Homeier, H. H. H.;
Weniger, E. J.;
Steinborn, E. O.

Publication type:

Article

Substituents effects in phospha alkynes: A computational investigation.

Published in:

International Journal of Quantum Chemistry, 1992, v. 44, n. 3, p. 327, doi. 10.1002/qua.560440303

By:

Jayasuriya, Keerthi

Publication type:

Article