Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 1
Results: 41
Theoretical study on benzoheterocycle based energetic materials, effect of heterocyclic-fused, conjugation, hydrogen bond, and substitutional group on the detonation performance.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3574-7
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A DFT study of the interaction between [Cd(H<sub>2</sub>O)<sub>3</sub>]<sup>2+</sup> and monodentate O-, N-, and S-donor ligands: bond interaction analysis.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3571-x
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Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3569-4
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Strained zigzag graphene nanoribbon devices with vacancies as perfect spin filters.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3568-5
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CO oxidation on inverse Ce<sub>6</sub>O<sub>12</sub>/Cu(111) catalyst: role of copper–ceria interactions.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3567-6
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Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi<sub>n</sub> (n = 3–10) and their anions with density functional theory.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3566-7
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A 3D visualization of the substituent effect.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3565-8
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Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3563-x
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Explaining the singlet complexes detected for the reaction Zr(<sup>3</sup>F) + CH<sub>3</sub>CH<sub>3</sub> through a non-spin flip scheme.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3562-y
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Computational investigation of double nitrogen doping on graphene.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3560-0
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Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3558-7
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Behavior of BsoBI endonuclease in the presence and absence of DNA.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3557-8
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Theoretical study of the effects of substituents (F, Cl, Br, CH<sub>3</sub>, and CN) on the aromaticity of borazine.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3555-x
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Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3554-y
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Introducing a new bond reactivity index: Philicities for natural bond orbitals.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3553-z
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Modeling molecular boiling points using computed interaction energies.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3552-0
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Are beryllium-containing biphenyl derivatives efficient anion sponges?
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3551-1
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Theoretical insights on the oxygen-reduction reaction mechanism of LaN<sub>4</sub>-embedded graphene.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3550-2
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Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3549-8
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Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3548-9
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Anesthetic activity and the electrostatic potential (revisited)
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3547-x
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CP<sub>dock</sub>: the complementarity plot for docking of proteins: implementing multi-dielectric continuum electrostatics.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3546-y
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The phosphorelay signal transduction system in Candida glabrata: an in silico analysis.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3545-z
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Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexes.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3544-0
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Hydrogen-bonding behavior of various conformations of the HNO<sub>3</sub>…(CH<sub>3</sub>OH)<sub>2</sub> ternary system.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3543-1
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Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3542-2
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Theoretical studies of the decomposition mechanisms of 1,2,4-butanetriol trinitrate.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3541-3
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Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3540-4
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Stability and donor-acceptor bond in dinuclear organometallics CpM<sub>1</sub>–M<sub>2</sub>Cl<sub>3</sub> (M<sub>1</sub>, M<sub>2</sub> = B, Al, Ga, In; Cp = η<sup>5</sup>–C<sub>5</sub>H<sub>5</sub>)
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3539-x
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Double-layer carbon nanocapsules with radioiodine content and its interaction with calcium, phosphorus, and strontium.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3538-y
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How accurate is the description of ligand–protein interactions by a hybrid QM/MM approach?
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3537-z
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Theoretical study of the reactions of the hydroselenyl radical (HSe<sup>●</sup>) with the selenenic radical (HSeO<sup>●</sup>)
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3535-1
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Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3532-4
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Gas-phase alkyl and N-alkylamino cation affinities of anionic alpha-oxygen nucleophiles (H<sub>n</sub>XO<sup>−</sup>; X = N, P, As, O, S, Se, F, Cl, Br; n = 0–2): a theoretical G2(+)<sub>M</sub> study.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3531-5
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Theoretical predictions of anti-corrosive properties of THAM and its derivatives.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3528-0
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ForceGen: atomic covalent bond value derivation for Gromacs.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3530-6
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Predicting substituent effects on activation energy changes by static catalytic fields.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3559-6
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ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3564-9
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Size extensivity of elastic properties of alkane fragments.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3572-9
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Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3573-8
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Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. 1, doi. 10.1007/s00894-017-3561-z
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