Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 6
Results: 33
Retraction Note to: Simulations and experimental investigations of the competitive adsorption of CH<sub>4</sub> and CO<sub>2</sub> on low-rank coal vitrinite.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4074-8
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Development of sodium glucose co-transporter 2 (SGLT2) inhibitors with novel structure by molecular docking and dynamics simulation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4067-7
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A benchmark for the size of the QM system required for accurate hybrid QM/MM calculations on the metal site of the protein copper, zinc superoxide dismutase.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4066-8
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A systematic study of the surface structures and energetics of CH<sub>3</sub>NO<sub>2</sub> surfaces by first-principles calculations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4061-0
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Computational investigation of catalytic effects of CX<sub>3</sub>COOH (X = F,Cl,H) on the three-component cyclocondensation reaction.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4059-7
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Quantum-chemical simulation of the adsorption-induced reduction of strength of siloxane bonds.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4057-9
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Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4056-x
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The influence of cobalt(II) and tin(II) chloride on regioselectivity and kinetics of phenylselenocyclization of 6-methyl-hept-5-en-2-ol.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4054-z
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Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4053-0
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Sigma-holes from iso-molecular electrostatic potential surfaces.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4051-2
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Embedded-atom method interatomic potential for boron nanostructures.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4049-9
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Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4048-x
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Boron decorated graphene nanosheet as an ultrasensitive sensor: the role of coverage.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4046-z
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Target prediction and antioxidant analysis on isoflavones of demethyltexasin: a DFT study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4045-0
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Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4044-1
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Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4043-2
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A theoretical study of alkaline-earthides Li(NH<sub>3</sub>)<sub>4</sub>M (M = Be, Mg, Ca) with large first hyperpolarizability.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4042-3
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Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4041-4
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Rotation-vibrational energies for some diatomic molecules with improved Rosen–Morse potential in D-dimensions.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4040-5
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Metallic surface dynamics of genomic DNA and its nitrogenous bases: SERS assessment and theoretical considerations.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4039-y
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The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4038-z
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A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4037-0
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Computational insights into the binding of IN17 inhibitors to MELK.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4036-1
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A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4022-7
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Prediction of experimental properties of CO<sub>2</sub>: improving actual force fields.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4034-3
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Polaron properties in 2D organic molecular crystals: directional dependence of non-local electron–phonon coupling.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4017-4
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From GROMACS to LAMMPS: GRO2LAM: A converter for molecular dynamics software.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4011-x
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Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4006-7
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Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4035-2
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Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4032-5
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On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF<sub>2</sub>C<sub>6</sub>H<sub>5</sub> (Z = P, As, Sb, Bi) and NH<sub>3</sub>.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4031-6
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Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4024-5
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On the orthogonality of states with approximate wavefunctions.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4019-2
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