Basis sets for geometry optimizations of second-row transition metal inorganic and organometallic complexes.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 923, doi. 10.1002/jcc.540120804
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 8
Results: 16
1
2
A computer automated structure evaluation (CASE) approach to calculation of partition coefficient.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 1025, doi. 10.1002/jcc.540120815
- By:
- Publication type:
- Article
3
On computation of optimal parameters for multivariate analysis of structure-property relationship.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 970, doi. 10.1002/jcc.540120810
- By:
- Publication type:
- Article
4
Detection of cavities in a set of interpenetrating spheres.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 918, doi. 10.1002/jcc.540120803
- By:
- Publication type:
- Article
5
Counterpoise corrected calculations at the correlated level: A simplified method using LMOs.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 953, doi. 10.1002/jcc.540120808
- By:
- Publication type:
- Article
6
Quantitative comparison of molecular electrostatic potentials for structure-activity studies.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 959, doi. 10.1002/jcc.540120809
- By:
- Publication type:
- Article
7
New method for the computation of ionic distribution around rod-like polyelectrolytes with the helical distribution of charges. I. General approach and a nonlinearized Poisson-Boltzmann equation.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 981, doi. 10.1002/jcc.540120811
- By:
- Publication type:
- Article
8
Vectorization of the general Monte Carlo classical trajectory program VENUS.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 1014, doi. 10.1002/jcc.540120814
- By:
- Publication type:
- Article
9
Calculations of molecular vibrational frequencies using semiempirical methods.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 948, doi. 10.1002/jcc.540120807
- By:
- Publication type:
- Article
10
Simulations of lipid crystals: Characterization of potential energy functions and parameters for lecithin molecules.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 1033, doi. 10.1002/jcc.540120816
- By:
- Publication type:
- Article
11
Charges derived from distributed multipole series.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 913, doi. 10.1002/jcc.540120802
- By:
- Publication type:
- Article
12
Implementation and use of the method of prudent ascent in conformational analysis using molecular mechanics.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 943, doi. 10.1002/jcc.540120806
- By:
- Publication type:
- Article
13
Masthead.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. fmi, doi. 10.1002/jcc.540120801
- Publication type:
- Article
14
Host-guest preorganization and complementarity: A molecular mechanics and molecular dynamics study of cation complexes of a cyclic urea-anisole spherand.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 994, doi. 10.1002/jcc.540120812
- By:
- Publication type:
- Article
15
Force field parameters for molecular mechanical simulation of dehydroamino acid residues.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 934, doi. 10.1002/jcc.540120805
- By:
- Publication type:
- Article
16
Applications of the simulated annealing method to intermolecular interactions.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 1008, doi. 10.1002/jcc.540120813
- By:
- Publication type:
- Article