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

By:

Goldblum, Amiram

Publication type:

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

By:

Pascual-Ahuir, J. L.;
Silla, E.;
Tomasi, J.;
Bonaccorsi, R.

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

By:

Chirlian, Lisa Emily;
Francl, Michelle Miller

Publication type:

Article

Basis set and correlation effects on computed positive ion hydrogen bond energies of the complexes AH n · AH n + 1+1: AH n = NH3, OH2, and FH.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 810, doi. 10.1002/jcc.540080609

By:

Del Bene, Janet E.

Publication type:

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

By:

Gibson, K. D.;
Scheraga, H. A.

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

By:

Back, D. M.;
Polavarapu, P. L.

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

By:

Dobbs, K. D.;
Hehre, W. J.

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

By:

Fujita, T.;
Meyer, E. F.

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

By:

Zuccarello, Felice;
Re, Giuseppe Del

Publication type:

Article

Ab initio study of the He(1S)-Li2(X̃, 1∑.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 761, doi. 10.1002/jcc.540080603

By:

Matías, M. A.;
Varandas, A. J. C.

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

By:

Dobbs, K. D.;
Hehre, W. J.

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

By:

Lee, Ikchoon;
Kim, Chang Kon;
Lee, Byung Choon

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

By:

Lipkowitz, Kenny B.;
Demeter, David A.;
Parish, Carol A.;
Landwer, Jo M.;
Darden, Thomas

Publication type:

Article

Topology of conical intersections and Jahn-Teller crossing: Application to the standard model for XY4 molecules in T2 ground states.

Published in:

Journal of Computational Chemistry, 1987, v. 8, n. 6, p. 850, doi. 10.1002/jcc.540080613

By:

Liotard, D.;
Roche, M.

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:

Streitwieser, Andrew;
McDowell, Robert S.;
Glaser, Rainer

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

By:

Cioslowski, J.

Publication type:

Article

Works matching IS 01928651 AND DT 1987 AND VI 8 AND IP 6

Masthead.

Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest.

Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.

Atomic charges derived from electrostatic potentials: A detailed study.

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.

Revised algorithms for the build-up procedure for predicting protein conformations by energy minimization.

CNDO Force constants for glucose.

Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for second-row transition metals.

Molecular dynamics simulation of the 1:1 enzyme-ligand complex between porcine pancreatic elastase and acetyl-alanine-proline-alanine.

Towards a valence-orbital/bond-orbital description of biochemical H-bonds from ab initio calculations.

Ab initio study of the He(<sup>1</sup>S)-Li<sub>2</sub>(X̃, <sup>1</sup>∑.

Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals.

Theoretical studies on the acid hydrolysis of methyl carbamate.

Announcement.

Column design. 3. Theoretical studies of a chiral stationary phase used in column chromatography.

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.

A study of basis set effects on structures and electronic structures of phosphine oxide and fluorophosphine oxide.

Computer enumeration of polyhexes using the compact naming approach.