Theoretical studies on the gas-phase pyrolysis of 2-phenoxycarboxylic acids: An ONIOM approach.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 963
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 8
Results: 11
1
2
Ab initio studies for the photodissociation mechanism of hydroxyacetone.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 931
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- Publication type:
- Article
3
Chemometric study of liquid water simulations. I. The parameters of the TIP4P model potential.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 973
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- Publication type:
- Article
4
The structure and stability of Si<sub>60</sub> and Ge<sub>60</sub> cages: A computational study.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 948
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- Publication type:
- Article
5
On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculations.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 954
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- Publication type:
- Article
6
About the calculation of exchange coupling constants in polynuclear transition metal complexes.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 982
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- Publication type:
- Article
7
Rigid-body dynamics in the isothermal-isobaric ensemble: A test on the accuracy and computational efficiency.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 920
- By:
- Publication type:
- Article
8
OPEP: A tool for the optimal partitioning of electric properties.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 997
- By:
- Publication type:
- Article
9
A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 990
- By:
- Publication type:
- Article
10
A computational study of conformational interconversions in 1,4-dithiacyclohexane (1,4-dithiane).
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 909
- By:
- Publication type:
- Article
11
A computational study of interactions between acetic acid and water molecules.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 939
- By:
- Publication type:
- Article