Construction of the best set of four orthonormal 2 s-2 p hybrid orbitals by least-squares methods.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 356, doi. 10.1002/jcc.540090410
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 1988 AND VI 9 AND IP 4
Results: 20
1
2
Charge calculations in molecular mechanics IV: A general method for conjugated systems.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 288, doi. 10.1002/jcc.540090403
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- Publication type:
- Article
3
Numerical sensitivity of trajectories across conformational energy hypersurfaces from geometry optimized molecular orbital calculations: AM1, MNDO, and MINDO/3.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 387, doi. 10.1002/jcc.540090414
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- Publication type:
- Article
4
Calculating the electrostatic potential of molecules in solution: Method and error assessment.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 327, doi. 10.1002/jcc.540090407
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- Publication type:
- Article
5
Electrostatic interactions in molecular mechanics (MM2) calculations via PEOE partial charges I. Haloalkanes.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 424, doi. 10.1002/jcc.540090418
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- Publication type:
- Article
6
Correction.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 441, doi. 10.1002/jcc.540090420
- Publication type:
- Article
7
The stepwise heats of hydrogenation of barrelene, an ab initio study.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 281, doi. 10.1002/jcc.540090402
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- Publication type:
- Article
8
Automatic classification of chemical structure databases using a highly parallel array processor.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 378, doi. 10.1002/jcc.540090413
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- Publication type:
- Article
9
Conformational preferences in alkylbenzenes and aryl-alkylamines: A comparative study using CAMSEQ, MM2 and molecular dynamics methods.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 315, doi. 10.1002/jcc.540090406
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- Publication type:
- Article
10
Modified MINDO/3 <sup>13</sup>C chemical shift calculations for simple hydrocarbons.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 416, doi. 10.1002/jcc.540090417
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- Publication type:
- Article
11
Masthead.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. fmi, doi. 10.1002/jcc.540090401
- Publication type:
- Article
12
AM1 calculations of rotation around essential single bonds and preferred conformations in conjugated molecules.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 369, doi. 10.1002/jcc.540090412
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- Publication type:
- Article
13
Combinatorial models and algorithms in chemistry. Search for isomorphisms and automorphisms of molecular graphs.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 303, doi. 10.1002/jcc.540090405
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- Publication type:
- Article
14
Computer generation of spectra of graphs: Applications to C<sub>60</sub> clusters and other systems.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 406, doi. 10.1002/jcc.540090416
- By:
- Publication type:
- Article
15
The multiple minimum problem in molecular modeling. Tree searching internal coordinate conformational space.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 343, doi. 10.1002/jcc.540090409
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- Publication type:
- Article
16
Characteristics of the Watson-Crick type hydrogen-bonded DNA base pairs: An ab initio molecular orbital study.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 362, doi. 10.1002/jcc.540090411
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- Publication type:
- Article
17
One-center expansion for pseudopotential matrix elements.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 298, doi. 10.1002/jcc.540090404
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- Publication type:
- Article
18
A method for calculating atomic charges in large molecules.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 399, doi. 10.1002/jcc.540090415
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- Publication type:
- Article
19
Quantum mechanics of pseudorotation in ring systems: An application of the MuMATH symbolic algebra system.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 336, doi. 10.1002/jcc.540090408
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- Publication type:
- Article
20
Announcement.
- Published in:
- Journal of Computational Chemistry, 1988, v. 9, n. 4, p. 441, doi. 10.1002/jcc.540090419
- Publication type:
- Article