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The reaction mechanisms and kinetics of CF<sub>3</sub>CHFOCH<sub>3</sub> and CHF<sub>2</sub>CHFOCF<sub>3</sub> with atomic chlorine: a computational study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2435-x
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Thermochemical and kinetics studies of the CH<sub>3</sub>SH+S (<sup>3</sup>P) hydrogen abstraction and insertion reactions.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2449-4
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Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO<sub>2</sub> reduction.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2448-5
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Theoretical investigation on the atmospheric fate of CF<sub>3</sub>C(O)OCH<sub>2</sub>O radical: alpha-ester rearrangement vs oxidation at 298 K.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2444-9
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Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2441-z
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Double coned inverse sandwich complexes [M-(η<sup>4</sup>-C<sub>4</sub>H<sub>4</sub>)-M′] of Gr-IA and Gr-IIA Metals: theoretical study of electronic of structure and second hyperpolarizability.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2440-0
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Theoretical investigation on the selective detection of SO<sub>2</sub> molecule by AlN nanosheets.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2439-6
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Molecular simulation of Tyr105 phosphorylated pyruvate kinase M2 to understand its structure and dynamics.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2447-6
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B<sub>2</sub>(BO)<sub>6</sub><sup>0/-</sup> and B<sub>2</sub>(BS) <sub>6</sub><sup>0/-</sup> doubly bridged structures containing BO or BS as ligands.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2427-x
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DFT study of the per-6-amino-β-cyclodextrin as catalyst in synthesis of 2-aryl-2,3-dihydro-4-quinolones.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2431-1
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Study of the chelating properties of Ge(OH)<sub>2</sub> functionality as metal binding group for Zn<sup>2+</sup> cation in simplified protease-like environments: a DFT analysis.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2430-2
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Construction and conformational behavior of peptoids with cis-amide bond geometry: design of a peptoid with alternate φ, ψ values of inverse PP-II/PP-II and PP-I structures.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2429-8
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Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom–metal interaction.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2428-9
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Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2434-y
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Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2426-y
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Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2425-z
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Investigations into the nature of halogen- and hydrogen-bonding interactions of some heteroaromatic rings with dichlorine monoxide.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2424-0
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Effect of electric field on the microcosmic properties of cation compound containing 2,2,6,6-tetramethyl-1-piperidinyloxy and imidazole unit.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2423-1
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An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2422-2
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Molecular modeling in dioxane methanol interaction.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2408-0
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Theoretical investigation of the mechanisms and dynamics of the reaction CHF<sub>2</sub>OCF<sub>2</sub>CHFCl+Cl.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2419-x
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Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH<sub>4−n</sub>Y<sub>n</sub> (n = 0–4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2417-z
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Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligands: a DFT/TDDFT exploitation.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2416-0
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Mechanism of the palladium-catalyzed hydrothiolation of alkynes to thioethers: a DFT study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2409-z
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Growth analysis of sodium-potassium alloy clusters from 7 to 55 atoms through a genetic algorithm approach.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2421-3
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Structural and dynamical properties of Li<sup>+</sup>-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2413-3
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Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2404-4
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Polarizability of neutral copper clusters.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2410-6
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The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2415-1
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Computational investigation of interaction of polypyrrole on the surface of single-walled carbon nanotube.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2414-2
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Structural basis of valmerins as dual inhibitors of GSK3β/CDK5.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2407-1
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Theoretical study on the chemical mechanism of enoyl-CoA hydratase and the form of inhibitor binding.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2411-5
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A computational study of hydrogen bonds in intermolecular systems of high complexity: arachno-pentaborane(11)···Y with Y = O<sub>2</sub> and N<sub>2</sub>.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2403-5
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Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2392-4
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Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2401-7
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Molecular dynamics comparison of E. coli WrbA apoprotein and holoprotein.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2400-8
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Retraction Note: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 2432, doi. 10.1007/s00894-014-2432-0
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Substituent effects on cooperativity of pnicogen bonds.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2436-9
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Theoretical study on the influence of the Mg<sup>2+</sup> and Al<sup>3+</sup> octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2402-6
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Quantum dynamics study of H + DBr and D + HBr reaction.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2367-5
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The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2353-y
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Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2396-0
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Accurate calculation of the ionization energies of the chlorine lone pairs in 1,1,1-trifluoro-2-chloroethane (HCFC-133a)
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2393-3
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