Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 12
Results: 32
Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2549-1
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How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2547-3
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An ab initio study on the concerted interaction between chalcogen and pnicogen bonds.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2545-5
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A DFT study on surface dependence of β-Ga<sub>2</sub>O<sub>3</sub> for CO<sub>2</sub> hydrogenation to CH<sub>3</sub>OH.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2543-7
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Understanding the cytotoxicity or cytoprotective effects of biological and synthetic quinone derivatives by redox mechanism.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2541-9
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Functionalization of the pristine and stone-wales defected BC<sub>3</sub> graphenes with pyrene.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2539-3
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Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2538-4
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Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2537-5
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The structure, stability, and electronic properties of ultra-thin BC<sub>2</sub>N nanotubes: a first-principles study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2536-6
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Optoelectronic and nonlinear optical properties of triarylamine helicenes: a DFT study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2535-7
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Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2534-8
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Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2533-9
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A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2532-x
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Dynamic characterization and substrate binding of cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase—an enzyme used in bioremediation.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2531-y
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Combined effect of confinement and affinity of crowded environment on conformation switching of adenylate kinase.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2530-z
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Density functional theory calculations insight to the effect of anion on the nonlinear optical properties of LiInX<sub>2</sub> (X = S, Se)
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2528-6
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Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2527-7
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Synthesis, characterization, and computational study of a new dimethoxy-chalcone.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2526-8
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An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2524-x
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Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2523-y
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Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2522-z
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Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2521-0
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Theoretical study on the reaction mechanism of chlordimeform with OH radicals.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2519-7
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Optimization of selection of chain amine scrubbers for CO<sub>2</sub> capture.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2518-8
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An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2517-9
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Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β)
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2516-x
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Quantile regression model for a diverse set of chemicals: application to acute toxicity for green algae.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2508-x
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Rovibrational energies and spectroscopic constants for H<sub>2</sub>O−Ng complexes.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2498-8
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Constant pressure hybrid Monte Carlo simulations in GROMACS.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2487-y
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Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether).
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 2529, doi. 10.1007/s00894-014-2529-5
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Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 2511, doi. 10.1007/s00894-014-2511-2
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Theoretical studies of palladium-catalyzed cycloaddition of alkynyl aryl ethers and alkynes.
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- Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2514-z
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