Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 3
Results: 31
Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3218-y
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- Article
Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3242-y
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- Article
Can Fe and Al ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3219-x
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- Article
The influence of Sc doping on structural, electronic and optical properties of BeO, MgO and CaO nanocages: a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3243-x
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- Article
The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3237-8
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- Article
Photodissociation of FONO: an excited state nonadiabatic dynamics study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3238-7
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- Article
Structural dependence of MEH-PPV chromism in solution.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3239-6
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Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3221-3
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- Article
Theoretical calculation of polarizability isotope effects.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3236-9
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- Article
Polaron stability in oligoacene crystals.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3244-9
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- Article
Investigation of the encapsulation of metal cations (Cu, Zn, Ca and Ba) by the dipeptide Phe-Phe using natural bond orbital theory and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3248-5
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- Article
Conformation analysis of a novel fluorinated chalcone.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3245-8
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- Article
Quantum mechanical treatment of As-thiol model compounds: implication for the core structure of As(III)-metallothionein.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3247-6
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- Article
The role of weak interactions in lignin polymerization.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3257-4
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- Article
Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3260-9
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- Article
Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3246-7
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- Article
Computational study of Th and Np hydration and hydrolysis of Th from first principles.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3252-9
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- Article
Molecular modeling in the age of clinical genomics, the enterprise of the next generation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3258-3
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- Article
Study of structural and transport properties of argon, krypton, and their binary mixtures at different temperatures.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3261-8
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- Article
Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3254-7
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- Article
Insights from molecular modeling into the selective inhibition of cathepsin S by its inhibitor.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3255-6
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- Article
Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3256-5
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Subtle.Nets.Finder: finely tuned interaction networks in DNA/RNA/protein complexes.
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- 2017
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- Publication type:
- Report
Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3265-4
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Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3267-2
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- Article
Diel oscillation in the optical activity of carotenoids in the absorption spectrum of Nannochloropsis.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3268-1
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The interaction of CCl with Ng (Ng = He, Ne, Ar), O, DO and ND: rovibrational energies, spectroscopic constants and theoretical calculations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3269-0
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First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3273-4
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Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3275-2
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Insight into the orientational versatility of steroid substrates-a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3278-z
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Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3217-z
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- Article