On the additivity of basis set effects in some simple fluorine containing systems.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 751, doi. 10.1002/jcc.540120613
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- Publication type:
- Article
Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 6
Results: 15
1
2
A new strategy for the evaluation of force parameters from quantum mechanical computations.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 664, doi. 10.1002/jcc.540120603
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- Publication type:
- Article
3
Effects of hydration on scale factors for ab initio force constants.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 761, doi. 10.1002/jcc.540120614
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- Publication type:
- Article
4
Bond functions, covalent potential curves, and the basis set superposition error.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 697, doi. 10.1002/jcc.540120607
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- Publication type:
- Article
5
Searching for conformers of nine- to twelve-ring hydrocarbons on the MM2 and MM3 energy surfaces: Stochastic search for interconversion pathways.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 645, doi. 10.1002/jcc.540120602
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- Publication type:
- Article
6
The use of ultraviolet resonance Raman intensities to test proposed molecular force fields for nucleic acid bases.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 731, doi. 10.1002/jcc.540120610
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- Publication type:
- Article
7
MRD-CI potential surfaces using balanced basis sets. VI. Correlation of bond order with bond function composition for first-row diatomic molecules.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 690, doi. 10.1002/jcc.540120606
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- Publication type:
- Article
8
Masthead.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. fmi, doi. 10.1002/jcc.540120601
- Publication type:
- Article
9
Grid-search molecular accessible surface algorithm for solving the protein docking problem.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 746, doi. 10.1002/jcc.540120612
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- Publication type:
- Article
10
Atom based parametrization for a conformationally dependent hydrophobic index.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 681, doi. 10.1002/jcc.540120605
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- Publication type:
- Article
11
Parametrization of calcium binding site in proteins and molecular dynamics simulation on phospholipase A<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 717, doi. 10.1002/jcc.540120609
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- Publication type:
- Article
12
Comparison of AM1 and ab initio calculation of the carbon-carbon bond rotation in ethylene glycol diacetate.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 742, doi. 10.1002/jcc.540120611
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- Publication type:
- Article
13
PM3 study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 675, doi. 10.1002/jcc.540120604
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- Publication type:
- Article
14
Announcements.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 778, doi. 10.1002/jcc.540120615
- Publication type:
- Article
15
A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4-substituted derivatives as H<sub>2</sub>-receptor agonists.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 6, p. 705, doi. 10.1002/jcc.540120608
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- Publication type:
- Article