Ab initio description of photoabsorption and electron transfer in a doubly-linked porphyrin-fullerene dyad.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1194, doi. 10.1002/jcc.21143
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 8
Results: 17
1
2
Prediction and analysis of binding affinities for chemically diverse HIV-1 PR inhibitors by the modified SAFE_p approach.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1229, doi. 10.1002/jcc.21147
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- Publication type:
- Article
3
Using support vector machines for prediction of protein structural classes based on discrete wavelet transform.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1344, doi. 10.1002/jcc.21115
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- Publication type:
- Article
4
Linear augmented Slater-type orbital method for free standing clusters.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1185, doi. 10.1002/jcc.21138
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- Publication type:
- Article
5
Estimation on the intramolecular 10-membered ring N&bond;H···O&dbond;C hydrogen-bonding energies in glycine and alanine peptides.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1251, doi. 10.1002/jcc.21141
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- Publication type:
- Article
6
Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1300, doi. 10.1002/jcc.21146
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- Publication type:
- Article
7
Prediction of antibacterial compounds by machine learning approaches.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1202, doi. 10.1002/jcc.21148
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- Publication type:
- Article
8
Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1179, doi. 10.1002/jcc.21119
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- Publication type:
- Article
9
Topology-based models and NMR structures in protein folding simulations.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1212, doi. 10.1002/jcc.21149
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- Publication type:
- Article
10
A combined semiempirical-DFT study of oligomers within the finite-chain approximation, evolution from oligomers to polymers.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1220, doi. 10.1002/jcc.21150
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- Article
11
Vibrational Raman optical activity of π-conjugated helical systems: Hexahelicene and heterohelicenes.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1261, doi. 10.1002/jcc.21151
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- Publication type:
- Article
12
A combinatorial study of full Heusler alloys by first-principles computational methods.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1290, doi. 10.1002/jcc.21152
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- Publication type:
- Article
13
Stability of N<STACK><sub>4</sub><sup>2-</sup></STACK>-based sandwich-like energetic complexes [N<sub>4</sub>TiN<sub>4</sub>]<sup>2-</sup>: Effect of spins and counterions.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1279, doi. 10.1002/jcc.21153
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- Publication type:
- Article
14
Beta-hairpin restraint potentials for calculations of potentials of mean force as a function of beta-hairpin tilt, rotation, and distance.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1334, doi. 10.1002/jcc.21154
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- Publication type:
- Article
15
On the nature of the π → π* ionic excited states: The V state of ethene as a prototype.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1319, doi. 10.1002/jcc.21155
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- Publication type:
- Article
16
A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1351, doi. 10.1002/jcc.21156
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- Publication type:
- Article
17
Investigations of an O&bond;H · · · S hydrogen bond via Car-Parrinello and path integral molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1241, doi. 10.1002/jcc.21158
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- Publication type:
- Article