A theoretical study on fullerene-dizincocene hybrids.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 978, doi. 10.1002/jcc.21121
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 6
Results: 19
1
2
Energetic analyses of chair and boat conformations of maleimide substituted cyclohexane derivatives.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 992, doi. 10.1002/jcc.21125
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- Publication type:
- Article
3
Molecular dynamics with restrictions derived from optical spectra.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 983, doi. 10.1002/jcc.21123
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- Publication type:
- Article
4
SHARPEN—Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 999, doi. 10.1002/jcc.21204
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- Publication type:
- Article
5
Theoretical study on the gas-phase reaction mechanism between nickel monoxide and methane for syngas production.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 847, doi. 10.1002/jcc.21205
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- Publication type:
- Article
6
A novel method for protein-ligand binding affinity prediction and the related descriptors exploration.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 900, doi. 10.1002/jcc.21078
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- Publication type:
- Article
7
Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 910, doi. 10.1002/jcc.21099
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- Publication type:
- Article
8
Performance of density functional models to reproduce observed <sup>13</sup>C<sup>α</sup> chemical shifts of proteins in solution.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 884, doi. 10.1002/jcc.21105
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- Publication type:
- Article
9
Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 881, doi. 10.1002/jcc.21106
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- Publication type:
- Article
10
Mesoscopic model for mechanical characterization of biological protein materials.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 873, doi. 10.1002/jcc.21107
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- Publication type:
- Article
11
2D depiction of nonbonding interactions for protein complexes.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 940, doi. 10.1002/jcc.21109
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- Publication type:
- Article
12
Conformational transitions of cyclic D,L-peptides.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 962, doi. 10.1002/jcc.21110
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- Publication type:
- Article
13
A multipole-based water potential with implicit polarization for biomolecular simulations.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 893, doi. 10.1002/jcc.21111
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- Publication type:
- Article
14
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 934, doi. 10.1002/jcc.21112
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- Publication type:
- Article
15
A group center overlap based approach for “3D QSAR” studies on TIBO derivatives.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 922, doi. 10.1002/jcc.21114
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- Publication type:
- Article
16
Automated exploration of stable isomers of H<sup>+</sup>(H<sub>2</sub>O)<sub>n</sub> (n = 5–7) via ab initio calculations: An application of the anharmonic downward distortion following algorithm.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 952, doi. 10.1002/jcc.21117
- By:
- Publication type:
- Article
17
Truncation of small matrix elements based on the Euclidean norm for blocked data structures.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 974, doi. 10.1002/jcc.21120
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- Publication type:
- Article
18
N<sub>2</sub>O in small para-hydrogen clusters: Structures and energetics.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 841, doi. 10.1002/jcc.21207
- By:
- Publication type:
- Article
19
Accelerating molecular dynamic simulation on graphics processing units.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 6, p. 864, doi. 10.1002/jcc.21209
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- Publication type:
- Article