Structure and electronic properties of (+)-catechin: aqueous solvent effects.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2105-z
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 2
Results: 26
1
2
A DFT study of the unimolecular decomposition of 1,2,4-butanetriol trinitrate.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2081-3
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- Article
3
First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2112-0
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- Article
4
Molecular properties of the PCO radical: heat of formation and the isomerization pathways.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2074-2
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- Article
5
Parallel implementation of 3D protein structure similarity searches using a GPU and the CUDA.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2067-1
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- Publication type:
- Article
6
The role of Cys179-Cys214 disulfide bond in the stability and folding of prion protein: insights from molecular dynamics simulations.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2106-y
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- Publication type:
- Article
7
Investigation on the mechanism for the binding and drug resistance of wild type and mutations of G86 residue in HIV-1 protease complexed with Darunavir by molecular dynamic simulation and free energy calculation.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2122-y
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- Article
8
How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers?
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2121-z
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- Publication type:
- Article
9
Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2068-0
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- Article
10
Quantum photonic base states: concept and molecular modeling. Managing chemical process descriptions beyond semi-classic schemes.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2110-2
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- Article
11
First-principles calculations of nickel, cadmium, and lead adsorption on a single-walled (10,0) carbon nanotube.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2094-y
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- Publication type:
- Article
12
A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2091-1
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- Article
13
Structure and electronic properties of azadirachtin.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2084-0
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- Article
14
Molecular dynamic simulations reveal the mechanism of binding between xanthine inhibitors and DPP-4.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2075-1
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- Publication type:
- Article
15
Computational quest for spherical CB fullerenes with ' magic' π-electrons and quasi-planar tetra-coordinated carbon.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2085-z
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- Publication type:
- Article
16
A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2086-y
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- Publication type:
- Article
17
Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2101-3
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- Publication type:
- Article
18
Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2093-z
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- Publication type:
- Article
19
Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2089-8
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- Publication type:
- Article
20
Structural flexibility of 4,4′-methylene diphenyl diisocyanate (4,4′-MDI): evidence from first principles calculations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2097-8
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- Publication type:
- Article
21
Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CHCl, CHBr and CHI): a theoretical study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2102-2
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- Publication type:
- Article
22
Solvent effects on polarizability and hyperpolarizability of spirobifluorene derivative.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2126-7
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- Publication type:
- Article
23
C-H...pi interactions in proteins: prevalence, pattern of occurrence, residue propensities, location, and contribution to protein stability.
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- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2136-5
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- Publication type:
- Article
24
Probing the electronic structures and properties of neutral and anionic ScSi ( n = 1-6) clusters using ccCA-TM and G4 theory.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2114-y
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- Publication type:
- Article
25
Molecular simulation study of PAMAM dendrimer composite membranes.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2119-6
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- Article
26
Exploration of the binding mode between (−)-zampanolide and tubulin using docking and molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2070-6
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- Publication type:
- Article