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Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg<sub>12</sub>O<sub>12</sub> nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05332-3
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- Article
A computational study on acetaminophen drug complexed with Mn<sup>+</sup>, Fe<sup>2+</sup>, Co<sup>+</sup>, Ni<sup>2+</sup>, and Cu<sup>+</sup> ions: structural analysis, electronic properties, and solvent effects.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05305-6
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- Article
Modelling the adsorption on oxidized carbon nanotubes using a statistical mechanics approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05307-4
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- Article
Correction to: Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)‑6‑((2, 3‑dihydroxylnaphthalene) diazenyl)‑1H‑benzoisoquinoline‑1,3‑dione‑based organic solar cell
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- 2022
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- Correction Notice
Epicatechin analogues may hinder human parainfluenza virus infection by inhibition of hemagglutinin neuraminidase protein and prevention of cellular entry.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05310-9
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Kinetic and thermodynamic investigations on the HF elimination reactions from neutral and ionized CF<sub>3</sub>CH<sub>2</sub>F.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05282-w
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Virtual screening and molecular dynamic study of potential new binders to mTOR.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05309-2
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Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05321-6
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- Article
Computational discovery of novel inhibitory candidates targeting versatile transcriptional repressor MBD2.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05297-3
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- Article
Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05324-3
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- Article
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05298-2
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- Article
Cu<sub>12</sub>@Au<sub>30</sub>Ag<sub>12</sub>: a magnetic pentakis icosidodecahedron molecule with core–shell configuration.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05325-2
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- Article
Non-radiative deactivation of excited cytosine: probing of different DFT functionals and basis sets in solvents with different polarity.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05313-6
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- Article
A drug repurposing endeavor to discover a multi-targeting ligand against RhlR and LasR proteins from opportunistic human pathogen Pseudomonas aeruginosa.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05301-w
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- Article
Computational insights into the differentiated binding affinities of Myc, Max, and Omomyc dimers to the E-boxes of DNA.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05261-1
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- Article
Understanding the reaction mechanism of the CO<sub>2</sub> and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05293-7
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- Article
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05308-3
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- Article
Computational study of the relative stability of some glass-ionomer cement-forming molecules.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05211-x
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In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN).
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05318-1
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- Article
A multiscale ONIOM study of the buckminsterfullerene (C<sub>60</sub>) Diels–Alder reaction: from model design to reaction path analysis.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05319-0
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- Article
Distinct binding mode of BAFF antagonist antibodies belimumab and tabalumab, analyzed by computer simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05142-7
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- Article
The adsorption of NO<sub>2</sub>, SO<sub>2</sub>, and O<sub>3</sub> molecules on the Al-doped stanene nanotube: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05296-4
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- Article
Investigating structural, electronic, magnetic, and optical properties of Co-doped and Co-X (X = Fe, Mn) co-doped MoS<sub>2</sub> for optoelectronic applications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05312-7
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- Article
Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05264-y
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- Article
A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05231-7
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- Article
Design of graphene and nanotubes from aromatic compounds: a theoretical study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05322-5
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- Article
Drilling accurate nanopores for biosensors by energetic multi-wall carbon nanotubes: a molecular dynamics investigation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05276-8
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- Article
Adsorption mechanisms of different toxic molecular gases on intrinsic C<sub>2</sub>N and Ti-C<sub>2</sub>N<sub>-V</sub> monolayer: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05273-x
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- Article
Recognition of Aβ oligomer by LilrB2 acceptor: a tetracoordinated zipper mechanism.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05315-4
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- Article
DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05279-5
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Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.
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- 2022
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- Correction Notice
Theoretical analysis of the effects of counterions on the supramolecular arrangement of sulfamethoxazole.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05300-x
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- Article
ZORA Gaussian basis sets for Fr, Ra, and Ac.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05331-4
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- Article
Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05267-9
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- Article
Structural insights into the inhibition of the nsP2 protease from Chikungunya virus by molecular modeling approaches.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05316-3
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- Article
Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05285-7
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- Article
The effect of positional disorder and the Beer-Lambert law in organic photovoltaics: A kinetic Monte Carlo simulation analysis.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05280-y
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- Article
Infrared intensities of (B6C)2-: a true challenge for DFT methods.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05275-9
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- Article
GCMC and electronic evaluation of pesticide capture by IRMOF systems.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05314-5
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- Article
Mechanical properties of multi-walled beryllium-oxide nanotubes: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05303-8
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- Article
Reactions of Ru(III)-drugs KP1019 and KP418 with guanine, 2′-deoxyguanosine and guanosine: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05304-7
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- Article
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05306-5
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- Article
Machine learning the frontier orbital energies of SubPc based triads.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05262-0
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The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05299-1
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- Article
Thermal decomposition mechanisms of energetic CL-20-based co-crystals: quantum molecular dynamics simulations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05327-0
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- Article
Nitrogen-rich polycyclic pentazolate salts as promising energetic materials: theoretical investigating.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05128-5
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- Article
A mechanism study of sodium dodecylbenzene sulfonate on oil recovery: effect of branched chain structure.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05317-2
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- Article
Theoretical study on a series of naphthalimide-contained two-photon fluorescent hypochlorite probe targeting endoplasmic reticulum: response mechanism and receptor effect.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05311-8
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- Article
Role of monomolecular water and bimolecular water in IO + CH<sub>2</sub>O reaction.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05295-5
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- Article
Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05320-7
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- Article