Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 958, doi. 10.1002/jcc.540110808
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 1990 AND VI 11 AND IP 8
Results: 12
1
2
Partial charges by multipole constraint. Application to the amino acids.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 978, doi. 10.1002/jcc.540110810
- By:
- Publication type:
- Article
3
On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 909, doi. 10.1002/jcc.540110803
- By:
- Publication type:
- Article
4
Molecular mechanics parameterization: Bond lengths and angles for nitrogen and phosphorus containing compounds.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 952, doi. 10.1002/jcc.540110807
- By:
- Publication type:
- Article
5
Combinatorial models and algorithms in chemistry. The expanded Wiener number-a novel topological index.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 899, doi. 10.1002/jcc.540110802
- By:
- Publication type:
- Article
6
ARGOS, a vectorized general molecular dynamics program.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 943, doi. 10.1002/jcc.540110806
- By:
- Publication type:
- Article
7
Masthead.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. fmi, doi. 10.1002/jcc.540110801
- Publication type:
- Article
8
Hydration of superoxide studied by molecular dynamics simulation.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 1003, doi. 10.1002/jcc.540110812
- By:
- Publication type:
- Article
9
The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 930, doi. 10.1002/jcc.540110805
- By:
- Publication type:
- Article
10
Concise, open-ended implementation of Rys polynomial evaluation of two-Electron integrals.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 972, doi. 10.1002/jcc.540110809
- By:
- Publication type:
- Article
11
Free energy perturbation calculations on models of active sites: Applications to adenosine deaminase inhibitors.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 994, doi. 10.1002/jcc.540110811
- By:
- Publication type:
- Article
12
Electronic structure and photoelectron spectra of Sb<sub>2</sub> and Sb<sub>4</sub> from local-spin-density calculations. Model potential for Sb.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 8, p. 924, doi. 10.1002/jcc.540110804
- By:
- Publication type:
- Article