Works matching IS 01928651 AND DT 1999 AND VI 20 AND IP 10
Results: 10
Electron transfer reactivity of O<sub>2</sub>+O.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 989, doi. 10.1002/(SICI)1096-987X(19990730)20:10<989::AID-JCC1>3.0.CO;2-E
- By:
- Publication type:
- Article
Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1028, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1028::AID-JCC5>3.0.CO;2-7
- By:
- Publication type:
- Article
New out-of-plane angle and bond angle internal coordinates and related potential energy functions for molecular mechanics and dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1067, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1067::AID-JCC9>3.0.CO;2-V
- By:
- Publication type:
- Article
Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1018, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1018::AID-JCC4>3.0.CO;2-B
- By:
- Publication type:
- Article
Investigating charge transport in molecular switches with neural networks.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1060, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1060::AID-JCC8>3.0.CO;2-I
- By:
- Publication type:
- Article
Automatic parameterization of force fields for liquids by simplex optimization.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1009, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1009::AID-JCC3>3.0.CO;2-C
- By:
- Publication type:
- Article
Indexing and mapping of proteins using a modified nonlinear Sammon projection.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1049, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1049::AID-JCC7>3.0.CO;2-X
- By:
- Publication type:
- Article
Is GVB-CI superior to CASSCF?
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 999, doi. 10.1002/(SICI)1096-987X(19990730)20:10<999::AID-JCC2>3.0.CO;2-A
- By:
- Publication type:
- Article
Nature of nonclassical bonds in Closo-Boranes: Nonlinear population analysis approach.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1085, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X
- By:
- Publication type:
- Article
Structure of isolated and solvated peroxyl radicals.
- Published in:
- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1039, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1039::AID-JCC6>3.0.CO;2-0
- By:
- Publication type:
- Article