Works matching IS 01928651 AND DT 1984 AND VI 5 AND IP 6

Results: 18

Classical conformational analysis of strained organic molecules. I. [ l, m, n]Propellanes with l, m, n equal to 2, 3, and 4.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 571, doi. 10.1002/jcc.540050610

By:

Dodziuk, Helena

Publication type:

Article

Critical comparison of the ab initio and spectroscopic methyl-CH bond length difference in acetyl compounds, CH3C(O) X.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 517, doi. 10.1002/jcc.540050603

By:

Klimkowski, V. J.;
Pulay, P.;
Ewbank, J. D.;
McKean, D. C.;
Schäfer, Lothar

Publication type:

Article

Ab initio calculations of the electronic structure of helical polymers.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 535, doi. 10.1002/jcc.540050606

By:

André, J. M.;
Vercauteren, D. P.;
Bodart, V. P.;
Fripiat, J. G.

Publication type:

Article

Conformational analysis by scaled energy embedding.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 548, doi. 10.1002/jcc.540050607

By:

Crippen, Gordon M.

Publication type:

Article

Application of an ion-fitted pseudopotential to HF, H2O, NH3, BeO, and HCl in a Gaussian lobe basis.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 640, doi. 10.1002/jcc.540050618

By:

Nguyen, T. T.;
Raychowdhury, P. N.;
Shillady, D. D.

Publication type:

Article

A study of the biologically active conformers for prodine opiates and their derivatives.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 507, doi. 10.1002/jcc.540050602

By:

Froimowitz, Mark;
Kollman, Peter

Publication type:

Article

Analytical MCSCF energy gradients: Treatment of symmetry and CASSCF applications to propadienone.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 589, doi. 10.1002/jcc.540050613

By:

Taylor, Peter R.

Publication type:

Article

MNDO Study of reaction pathways for SN2 reactions. Menschutkin reaction potential energy surfaces.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 598, doi. 10.1002/jcc.540050614

By:

Viers, Jimmy W.;
Schug, John C.;
Stovall, Michael D.;
Seeman, Jeffrey I.

Publication type:

Article

Unique description of chemical structures based on hierarchically ordered extended connectivities ( HOC procedures). V.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 629, doi. 10.1002/jcc.540050617

By:

Mekenyan, Ovanes;
Bonchev, Danail;
Balaban, Alexandru T.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1984, v. 5, n. 6, p. fmi, doi. 10.1002/jcc.540050601
Publication type:: Article

Discrimination of isomeric structures using information theoretic topological indices.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 581, doi. 10.1002/jcc.540050612

By:

Raychaudhury, C.;
Ray, S. K.;
Ghosh, J. J.;
Roy, A. B.;
Basak, S. C.

Publication type:

Article

The ground state potential energy surface of methyl fluoride dimer.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 528, doi. 10.1002/jcc.540050605

By:

Hasanein, Ahmed A.

Publication type:

Article

Substituent effects in second-row molecules: Basis set performance in calculations of normal valency phosphorus and sulfur compounds.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 612, doi. 10.1002/jcc.540050616

By:

Magnusson, Eric

Publication type:

Article

Approaches to charge calculations in molecular mechanics. 2.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 562, doi. 10.1002/jcc.540050609

By:

Abraham, Raymond J.;
Hudson, Brian

Publication type:

Article

On the diatomic vibration-rotation eigenvalue equation: Highly accurate results for high levels.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 576, doi. 10.1002/jcc.540050611

By:

Dagher, Mounzer;
Kobeissi, Hafez

Publication type:

Article

Generic solvent sites in a crystal.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 523, doi. 10.1002/jcc.540050604

By:

Mezei, Mihaly;
Beveridge, David L.

Publication type:

Article

A MINDO/3 study of the hetero-Diels-Alder reaction.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 606, doi. 10.1002/jcc.540050615

By:

Lee, Ikchoon;
Han, Eun Sook;
Choi, Jae Young

Publication type:

Article

A unified treatment of valence and bond order from density operators.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 6, p. 555, doi. 10.1002/jcc.540050608

By:

Jug, Karl

Publication type:

Article

Works matching IS 01928651 AND DT 1984 AND VI 5 AND IP 6

Classical conformational analysis of strained organic molecules. I. [ l, m, n]Propellanes with l, m, n equal to 2, 3, and 4.

Critical comparison of the ab initio and spectroscopic methyl-CH bond length difference in acetyl compounds, CH<sub>3</sub>C(O) X.

Ab initio calculations of the electronic structure of helical polymers.

Conformational analysis by scaled energy embedding.

Application of an ion-fitted pseudopotential to HF, H<sub>2</sub>O, NH<sub>3</sub>, BeO, and HCl in a Gaussian lobe basis.

A study of the biologically active conformers for prodine opiates and their derivatives.

Analytical MCSCF energy gradients: Treatment of symmetry and CASSCF applications to propadienone.

MNDO Study of reaction pathways for S<sub>N</sub>2 reactions. Menschutkin reaction potential energy surfaces.

Unique description of chemical structures based on hierarchically ordered extended connectivities ( HOC procedures). V.

Masthead.

Discrimination of isomeric structures using information theoretic topological indices.

The ground state potential energy surface of methyl fluoride dimer.

Substituent effects in second-row molecules: Basis set performance in calculations of normal valency phosphorus and sulfur compounds.

Approaches to charge calculations in molecular mechanics. 2.

On the diatomic vibration-rotation eigenvalue equation: Highly accurate results for high levels.

Generic solvent sites in a crystal.

A MINDO/3 study of the hetero-Diels-Alder reaction.

A unified treatment of valence and bond order from density operators.