Masthead.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. fmi, doi. 10.1002/jcc.540130801
- Publication type:
- Article
Works matching IS 01928651 AND DT 1992 AND VI 13 AND IP 8
Results: 13
1
2
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 1011, doi. 10.1002/jcc.540130812
- By:
- Publication type:
- Article
3
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 952, doi. 10.1002/jcc.540130805
- By:
- Publication type:
- Article
4
Rapid estimation of charge distribution. II. Heteroatoms.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 990, doi. 10.1002/jcc.540130809
- By:
- Publication type:
- Article
5
Extended Koopmans' theorem: Approximate ionization energies from MCSCF wave functions.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 1004, doi. 10.1002/jcc.540130811
- By:
- Publication type:
- Article
6
Correlated molecular and multicenter multipole moments in ground and excited states from multiple reference double-excitation configuration interaction calculations.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 944, doi. 10.1002/jcc.540130804
- By:
- Publication type:
- Article
7
Molecular electrostatic potentials and partial atomic charges from correlated wave functions: Applications to the electronic ground and excited states of 3-methylindole.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 979, doi. 10.1002/jcc.540130808
- By:
- Publication type:
- Article
8
Does CH.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 997, doi. 10.1002/jcc.540130810
- By:
- Publication type:
- Article
9
Theoretical studies of organometallic compounds. II. All electron and pseudopotential calculations of M(CH<sub>3</sub>)<sub> n</sub>Cl<sub>4 − n</sub> ( M = C, Si, Ge, Sn, Pb; n = 0-4).
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 935, doi. 10.1002/jcc.540130803
- By:
- Publication type:
- Article
10
How transferable are hydrogen parameters in molecular mechanics calculations?
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 971, doi. 10.1002/jcc.540130807
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- Publication type:
- Article
11
Theoretical studies of organometallic compounds. I. All electron and pseudopotential calculations of Ti(CH<sub>3</sub>)<sub> n</sub>Cl<sub>4 − n</sub> ( n = 0-4).
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 919, doi. 10.1002/jcc.540130802
- By:
- Publication type:
- Article
12
Molecular dynamics on a distributed-memory multiprocessor.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 1022, doi. 10.1002/jcc.540130813
- By:
- Publication type:
- Article
13
Derivation of fluorine and hydrogen atom parameters using liquid simulations.
- Published in:
- Journal of Computational Chemistry, 1992, v. 13, n. 8, p. 963, doi. 10.1002/jcc.540130806
- By:
- Publication type:
- Article