Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 10
Results: 21
Improving the hydrogen storage properties of metal-organic framework by functionalization.
- Published in:
- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3129-3
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- Article
Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3121-y
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- Article
Mechanistic insight into effect of doping of Ni on CO<sub>2</sub> reduction on the (111) facet of Cu: thermodynamic and kinetic analyses of the elementary steps.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3120-z
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- Article
Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3118-6
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Theoretical investigation on exciton-dissociation and charge-recombination processes of PC<sub>61</sub>BM-PTDPPSe interface.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3117-7
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- Article
PyCPR – a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3116-8
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- Article
In silico structural characterization of protein targets for drug development against Trypanosoma cruzi.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3115-9
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- Article
Synthesis, electronic, and spectral properties of novel geranylated chalcone derivatives: a theoretical and experimental study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3114-x
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- Article
Putative membrane lytic sites of P-type and S-type cardiotoxins from snake venoms as probed by all-atom molecular dynamics simulations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3113-y
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- Article
Theoretical study of penta- and heteropentadienyl beryllium complexes coordinated to hydrogen molecules.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3110-1
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- Article
Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3109-7
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- Article
Theoretical study on the metabolic mechanisms of levmepromazine by cytochrome P450.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3107-9
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- Article
MOLS 2.0: software package for peptide modeling and protein–ligand docking.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3106-x
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- Article
Exploring ligand dissociation pathways from aminopeptidase N using random acceleration molecular dynamics simulation.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3105-y
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- Article
Differential evolution for protein folding optimization based on a three-dimensional AB off-lattice model.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3104-z
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- Article
In vitro and in silico characterization of angiogenic inhibitors from Sophora interrupta.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3102-1
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- Article
Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3101-2
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- Article
Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3084-z
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- Article
Erratum to: Adsorption of amino acids on the magnetite-(111)-surface: a force field study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3124-8
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- Article
Parameterization and optimization of the menthol force field for molecular dynamics simulations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 234, doi. 10.1007/s00894-016-3082-1
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- Article
Different transport behaviors of NH and NH in transmembrane cyclic peptide nanotubes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 10, p. 1, doi. 10.1007/s00894-016-3081-2
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- Article