Works matching IS 01928651 AND DT 1987 AND VI 8 AND IP 6
Results: 18
Masthead.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. fmi, doi. 10.1002/jcc.540080601
- Publication type:
- Article
Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 835, doi. 10.1002/jcc.540080612
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- Article
Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 778, doi. 10.1002/jcc.540080605
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- Publication type:
- Article
Atomic charges derived from electrostatic potentials: A detailed study.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 894, doi. 10.1002/jcc.540080616
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- Publication type:
- Article
Basis set and correlation effects on computed positive ion hydrogen bond energies of the complexes AH<sub> n</sub> · AH<sub> n + 1</sub><sup>+1</sup>: AH<sub> n</sub> = NH<sub>3</sub>, OH<sub>2</sub>, and FH.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 810, doi. 10.1002/jcc.540080609
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- Article
Revised algorithms for the build-up procedure for predicting protein conformations by energy minimization.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 826, doi. 10.1002/jcc.540080611
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- Publication type:
- Article
CNDO Force constants for glucose.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 772, doi. 10.1002/jcc.540080604
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- Publication type:
- Article
Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for second-row transition metals.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 880, doi. 10.1002/jcc.540080615
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- Publication type:
- Article
Molecular dynamics simulation of the 1:1 enzyme-ligand complex between porcine pancreatic elastase and acetyl-alanine-proline-alanine.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 801, doi. 10.1002/jcc.540080608
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- Publication type:
- Article
Towards a valence-orbital/bond-orbital description of biochemical H-bonds from ab initio calculations.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 816, doi. 10.1002/jcc.540080610
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- Publication type:
- Article
Ab initio study of the He(<sup>1</sup>S)-Li<sub>2</sub>(X̃, <sup>1</sup>∑.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 761, doi. 10.1002/jcc.540080603
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- Publication type:
- Article
Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 861, doi. 10.1002/jcc.540080614
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- Publication type:
- Article
Theoretical studies on the acid hydrolysis of methyl carbamate.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 794, doi. 10.1002/jcc.540080607
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- Publication type:
- Article
Announcement.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 916, doi. 10.1002/jcc.540080618
- Publication type:
- Article
Column design. 3. Theoretical studies of a chiral stationary phase used in column chromatography.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 753, doi. 10.1002/jcc.540080602
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- Publication type:
- Article
Topology of conical intersections and Jahn-Teller crossing: Application to the standard model for XY<sub>4</sub> molecules in T<sub>2</sub> ground states.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 850, doi. 10.1002/jcc.540080613
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- Publication type:
- Article
A study of basis set effects on structures and electronic structures of phosphine oxide and fluorophosphine oxide.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 788, doi. 10.1002/jcc.540080606
- By:
- Publication type:
- Article
Computer enumeration of polyhexes using the compact naming approach.
- Published in:
- Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 906, doi. 10.1002/jcc.540080617
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- Publication type:
- Article