Masthead.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. fmi, doi. 10.1002/jcc.540110101
- Publication type:
- Article
Works matching IS 01928651 AND DT 1990 AND VI 11 AND IP 1
Results: 15
1
2
Hydrocarbon acidities calculated with MINDO/3, MNDO, and AM1.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 94, doi. 10.1002/jcc.540110112
- By:
- Publication type:
- Article
3
A data compression method applicable to first-order convergent iterative procedures.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 45, doi. 10.1002/jcc.540110105
- By:
- Publication type:
- Article
4
Hydration free energy calculations by the acceptance ratio method.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 76, doi. 10.1002/jcc.540110109
- By:
- Publication type:
- Article
5
Calculation of Langevin-type capture rate constants for rotating molecules with arbitrary interaction potentials.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 88, doi. 10.1002/jcc.540110111
- By:
- Publication type:
- Article
6
A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 32, doi. 10.1002/jcc.540110104
- By:
- Publication type:
- Article
7
Protein structure prediction using a combination of sequence homology and global energy minimization I. Global energy minimization of surface loops.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 121, doi. 10.1002/jcc.540110115
- By:
- Publication type:
- Article
8
Partial optimization of large molecules and clusters.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 67, doi. 10.1002/jcc.540110108
- By:
- Publication type:
- Article
9
Calculation of the nonlinear optical properties of molecules.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 82, doi. 10.1002/jcc.540110110
- By:
- Publication type:
- Article
10
High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic '222' cryptand.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 19, doi. 10.1002/jcc.540110103
- By:
- Publication type:
- Article
11
Evaluation of a finite multipole expansion technique for the computation of electrostatic potentials of dibenzo- p-dioxins and related systems.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 112, doi. 10.1002/jcc.540110114
- By:
- Publication type:
- Article
12
A stringent formulation of the overall rotational diffusion in molecules and other flexible assemblies.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 64, doi. 10.1002/jcc.540110107
- By:
- Publication type:
- Article
13
SCF, MP2, and CEPA-1 calculations on the OH .. O hydrogen bonded complexes (H<sub>2</sub>O)<sub>2</sub> and (H<sub>2</sub>O-H<sub>2</sub>CO).
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 1, doi. 10.1002/jcc.540110102
- By:
- Publication type:
- Article
14
General quantum mechanical operators. An open-ended approach for one-electron integrals with Gaussian bases.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 105, doi. 10.1002/jcc.540110113
- By:
- Publication type:
- Article
15
An empirically adjusted Newton-Raphson algorithm for finding local minima on molecular potential energy surfaces.
- Published in:
- Journal of Computational Chemistry, 1990, v. 11, n. 1, p. 58, doi. 10.1002/jcc.540110106
- By:
- Publication type:
- Article