Works matching IS 01928651 AND DT 1985 AND VI 6 AND IP 5
Results: 20
An MNDO treatment of sigma values.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 437, doi. 10.1002/jcc.540060511
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- Article
Geometrically feasible binding modes of a flexible ligand molecule at the receptor site.
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- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 350, doi. 10.1002/jcc.540060504
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- Article
Usefulness of modified virtual orbitals in multireference CI procedure illustrated by calculations on lithium clusters.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 462, doi. 10.1002/jcc.540060515
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- Article
Conformational properties of permethylcyclohexane as compared to cyclohexane: A force field study.
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- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 401, doi. 10.1002/jcc.540060508
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- Article
Theoretical studies on the hydrogen atom transfer reaction.
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- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 486, doi. 10.1002/jcc.540060519
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- Article
Computer graphics in real-time docking with energy calculation and minimization.
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- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 432, doi. 10.1002/jcc.540060510
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- Article
General expressions for monocenter repulsion integrals in a basis of real atomic orbitals.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 343, doi. 10.1002/jcc.540060503
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- Article
Computational aspects of Laplace transform inversion of thermal unimolecular rate constant.
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- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 455, doi. 10.1002/jcc.540060514
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- Article
Theoretical studies on pteridines. 2. Geometries, tautomer, ionization and reduction energies of substrates and inhibitors of dihydrofolate reductase.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 377, doi. 10.1002/jcc.540060507
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- Article
Solvent-Effect investigations through the use of an extended born equation.
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- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 481, doi. 10.1002/jcc.540060518
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- Article
Causality in structure-activity studies.
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- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 492, doi. 10.1002/jcc.540060520
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- Article
The effect of electronegative atoms on the structures of hydrocarbons. ab initio calculations on molecules containing fluorine or (carbonyl) oxygen.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 331, doi. 10.1002/jcc.540060502
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- Article
Computer generation of king and color polynomials of graphs and lattices and their applications to statistical mechanics.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 447, doi. 10.1002/jcc.540060513
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- Article
Ab initio STO-3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 368, doi. 10.1002/jcc.540060506
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- Publication type:
- Article
A note on torsional force constants in molecular mechanics for a methyl group attached to a conjugated system.
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- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 478, doi. 10.1002/jcc.540060517
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- Article
Masthead.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. fmi, doi. 10.1002/jcc.540060501
- Publication type:
- Article
Study of a medium-size biological molecular association by means of a pair potential semiempirical approach: β-carboline-lumiflavin.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 441, doi. 10.1002/jcc.540060512
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- Publication type:
- Article
Highly accurate vibration-rotation Franck-Condon factors for high levels.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 360, doi. 10.1002/jcc.540060505
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- Publication type:
- Article
Pseudopotential calculations on Si<sub>2</sub>H<sub>6</sub> and Si<sub>2</sub>H<sub>4</sub>.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 469, doi. 10.1002/jcc.540060516
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- Publication type:
- Article
An efficient UMP2 program.
- Published in:
- Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 429, doi. 10.1002/jcc.540060509
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- Article