Potential energy surfaces for RhCO from DFT calculations.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1053, doi. 10.1002/jcc.540151002
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- Publication type:
- Article
Works matching IS 01928651 AND DT 1994 AND VI 15 AND IP 10
Results: 13
1
2
Stable conformations of CH<sub>3</sub>CH<sub>2</sub>OCH<sub>2</sub>CH<sub>2</sub>OH: A comparison of theoretical methods.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1176, doi. 10.1002/jcc.540151013
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- Article
3
Efficient parallelization of the energy, surface, and derivative calculations for internal coordinate mechanics.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1105, doi. 10.1002/jcc.540151006
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- Publication type:
- Article
4
Masthead.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. fmi, doi. 10.1002/jcc.540151001
- Publication type:
- Article
5
A computational study of azine, azoethene, and diimine linkages in the poly/oligoazine system.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1163, doi. 10.1002/jcc.540151012
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- Publication type:
- Article
6
Conformation energy around the N( sp<sup>3</sup>)O single bond.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1091, doi. 10.1002/jcc.540151005
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- Publication type:
- Article
7
GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent-excluding surface.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1127, doi. 10.1002/jcc.540151009
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- Publication type:
- Article
8
The valence isomers of (CH)<sub>8</sub> and (SiH)<sub>8</sub>: An ab initio MO study.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1151, doi. 10.1002/jcc.540151011
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- Publication type:
- Article
9
Conformational sensitivity analysis of FKBP-FK506/rapamycin complexes.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1074, doi. 10.1002/jcc.540151004
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- Publication type:
- Article
10
Incorporation of bond-length constraints in Monte Carlo simulations of cyclic and linear molecules: Conformational sampling for cyclic alkanes as test systems.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1121, doi. 10.1002/jcc.540151008
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- Publication type:
- Article
11
The use of Fraga's potential with AM1 atomic point charges in the evaluation of spectral shifts: Application to TICT molecules.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1139, doi. 10.1002/jcc.540151010
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- Publication type:
- Article
12
The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1064, doi. 10.1002/jcc.540151003
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- Publication type:
- Article
13
On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density.
- Published in:
- Journal of Computational Chemistry, 1994, v. 15, n. 10, p. 1113, doi. 10.1002/jcc.540151007
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- Publication type:
- Article