Found: 37
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Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04558-3
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- Article
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04556-5
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The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH2PO4) from first principle calculations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04554-7
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Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04552-9
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Probing the electronic structures and properties of neutral and charged FeSin(−1,0,+1) (n = 1–6) clusters using ccCA theory.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04551-w
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Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04550-x
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The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04549-4
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Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04547-6
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Narrow-energy gap conjugated polymers based on benzobisthiadiazole and thiadiazoloquinoxaline: DFT and TDDFT study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04541-y
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Modulation of benzofuran structure as a fluorescent probe to optimize linear and nonlinear optical properties and biological activities.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04539-6
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Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04544-9
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Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04543-w
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Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs' applications.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04542-x
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DFT and molecular docking studies of self-assembly of sulfone analogues and graphene.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04546-7
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Sensing and monitoring of edifenphos molecules based on the quantum chemical approach.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04545-8
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On polarization functions for Gaussian basis sets.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04538-7
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Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04537-8
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Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04534-x
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Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04533-y
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Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04531-0
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Computational study of the thermal decomposition of some oxypropenes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04530-1
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Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04529-8
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Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen).
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04527-w
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First-principles studies of HF and HCl adsorption over graphene.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04526-x
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In silico studies on the interaction of phage displayed biorecognition element (TFQAFDLSPFPS) with the structural protein VP28 of white spot syndrome virus.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04524-z
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Rotational spectrum simulations of asymmetric tops in an astrochemical context.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04523-0
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DFT calculation of hydrothermal mechanism on preparation of MoS2.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04521-2
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A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al).
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04520-3
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Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04519-w
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A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04516-z
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π–ring–hole bond around difluoroethyne: stabilization of hydrogen bonding cyclohexamer and dicyclohexamer of ammonia molecules.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04515-0
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Adsorption of acetylsalicylic acid on the aluminum nitride nanotube in both gas and solvent medium: a DFT study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04514-1
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PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04508-z
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Do weak interactions affect the biological behavior of DNA? A DFT study of CpG island–like chains.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04501-6
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Quasi-planar B36 boron cluster: a new potential basis for ammonia detection.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04486-2
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User-friendly interface for fast and easy construction of Dalton input files.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04482-6
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Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs.
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- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04480-8
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