Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 7
Results: 23
The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05632-2
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Conceptual DFT, machine learning and molecular docking as tools for predicting LD<sub>50</sub> toxicity of organothiophosphates.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05630-4
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First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05622-4
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Impact of point vacancy defects on vibrational behaviour of three-walled carbon nanotubes.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05621-5
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Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05620-6
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Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05619-z
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Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al<sub>24</sub>P<sub>24</sub>) nanocage in both gas and water phases: electronic study via density-functional theory computations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05617-1
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Tuning the transport properties of tetracene-based single-molecule junctions with chemical or structural variation of side and anchoring groups.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05615-3
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Computational exploration of Cu(II)-en chelate-catalyzed hydrolysis of O-isopropyl methylphosphonofluoridate.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05614-4
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- Article
Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05613-5
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Ab initio study of water anchored in graphene pristine and vacancy-type defects.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05611-7
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Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3,6,7,8-tetramethoxyflavone.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05610-8
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- Article
In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer's disease.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05609-1
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Novel octa-graphene-like structures based on GaP and GaAs.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05608-2
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On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05606-4
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Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05605-5
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Theoretical studies of Zn<sup>2+</sup> complexes with alkyl xanthate ligands: a thermochemical, electronic energy decomposition, and natural bond orbital analysis.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05604-6
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A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05596-3
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Adsorption of folic acid molecule on diphenylalanine peptide nanohole as a drug delivery in cancer treatment: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05594-5
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On the structural, electronic, and optical properties of L-histidine crystal: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05580-x
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Correction to: Bound state solutions of Schrödinger equation with Modified Mobius Square Potential (MMSP) and its thermodynamic properties.
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- 2023
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- Correction Notice
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular I2- anion including breit interactions.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05564-x
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications.
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- Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05529-0
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- Article