Response to the comment by Wolf Ihlenfeldt on the paper 'Indexing molecules with chemical graph identifiers'.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 238, doi. 10.1002/jcc.21960
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 2
Results: 14
1
2
A Topological method for global optimization of clusters: Application to (TiO<sub>2</sub>) <sub>n</sub> ( n = 1-6).
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 163, doi. 10.1002/jcc.21953
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- Publication type:
- Article
3
Theoretical study on the reaction CX<sub>3</sub> + SiH(CH<sub>3</sub>)<sub>3</sub> (X = H, F).
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 203, doi. 10.1002/jcc.21964
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- Publication type:
- Article
4
Dynamics and mechanism of structural diffusion in linear hydrogen bond.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 175, doi. 10.1002/jcc.21957
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- Publication type:
- Article
5
MATCH: An atom-typing toolset for molecular mechanics force fields.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 189, doi. 10.1002/jcc.21963
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- Publication type:
- Article
6
Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fields.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 141, doi. 10.1002/jcc.21927
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- Publication type:
- Article
7
Mechanism for the reaction of 2-naphthol with N-methyl- N-phenyl-hydrazine suggested by the density functional theory investigations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 220, doi. 10.1002/jcc.21967
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- Publication type:
- Article
8
Empirical formulation and parameterization of cation-π interactions for protein modeling.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 153, doi. 10.1002/jcc.21951
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- Publication type:
- Article
9
Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 119, doi. 10.1002/jcc.21922
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- Publication type:
- Article
10
Verification of DFT-predicted hydrogen storage capacity of VC<sub>3</sub>H<sub>3</sub> complex using molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 170, doi. 10.1002/jcc.21955
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- Publication type:
- Article
11
Theoretical investigation on redox-switchable second-order nonlinear optical responses of push-pull Cp*CoEt<sub>2</sub>C<sub>2</sub>B<sub>4</sub>H<sub>3</sub>-expanded (metallo)porphyrins.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 211, doi. 10.1002/jcc.21966
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- Publication type:
- Article
12
Comment on the paper 'indexing molecules with chemical graph Identifiers' by Elisabeth Gregori-Puigjané, Rut Garriga-Sust, and Jordi Mestres.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 237, doi. 10.1002/jcc.21961
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- Publication type:
- Article
13
Similarity recognition of molecular structures by optimal atomic matching and rotational superposition.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 134, doi. 10.1002/jcc.21925
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- Publication type:
- Article
14
An effective method for accurate prediction of the first hyperpolarizability of alkalides.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 231, doi. 10.1002/jcc.21969
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- Publication type:
- Article