Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 8
Results: 51
TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05679-1
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Performance prediction of polymer-fullerene organic solar cells and data mining-assisted designing of new polymers.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05677-3
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Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.
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- 2023
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- Correction Notice
Stability, electronic and catalytic properties of Co<sub>n</sub>MoP(n = 1 ~ 5) clusters: A DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05675-5
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Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05674-6
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Building a new reasonable atomic theory.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05673-7
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Kinetic simulation study of femtosecond laser processing of graphene oxide: first-principles.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05671-9
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Investigation of molecular details of a bacterial cationic amino acid transporter (GkApcT) during arginine transportation using molecular dynamics simulation and umbrella sampling techniques.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05670-w
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DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05668-4
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The ability of twisted nanographene for removal of Pb<sup>2+</sup>, Hg<sup>2+</sup> and Cd<sup>2+</sup> ions from wastewater: Computational study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05667-5
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Bond dissociation energies of ethyl valerate and tripropionin.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05666-6
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Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05664-8
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- Article
Interaction of glycine with Li<sup>+</sup> in the (H<sub>2</sub>O)<sub>n</sub> (n = 0–8) clusters.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05663-9
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Enhancing styrene monomer recovery from polystyrene pyrolysis: insights from density functional theory.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05661-x
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Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05660-y
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Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05659-5
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Amorphous cis-1,4-polybutadiene P–V-T properties from atomistic simulations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05658-6
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Pd<sub>2</sub> and CoPd dimers/N-doped graphene sensors with enhanced sensitivity for CO detection: A first-principles study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05657-7
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Theoretical research on the dye molecules with different π-bridge structures.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05655-9
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Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05654-w
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Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05652-y
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Structural, vibrational and electronic properties of nitrogen-rich 2,4,6-triazide-1,3,5-triazine under high pressure.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05651-z
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Theoretical insight into the promotion effect of potassium additive on the water-gas shift reaction over low-coordinated Au catalysts.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05649-7
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Ab initio study of molecular properties of l-tyrosine.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05648-8
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Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05647-9
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Ortho-para interconversion of nuclear states of H<sub>2</sub>O through replica transition state: prospect of quantum entanglement at homodromic Bjerrum defect site.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05646-w
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Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05645-x
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Carbon dioxide solubility in choline chloride-based deep eutectic solvents under diverse conditions.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05643-z
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Application of density functional theory to study the electronic structure and magnetic behavior of clusters M<sub>n</sub>PS<sub>3</sub> (M = Fe, Co, Ni; n = 0 ~ 3).
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05642-0
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Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05641-1
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Prediction of ionic conductivity from adiabatic heating in non-equilibrium molecular dynamics on various test systems.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05640-2
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Peroxidase-like oxidative activity of cobalt-based 1D coordination polymer; experimental and theoretical investigations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05639-9
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Molecular modeling and simulation of transition metal–doped molybdenum disulfide biomarkers in exhaled gases for early detection of lung cancer.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05638-w
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Effect of preprocessing and simulation parameters on the performance of molecular docking studies.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05637-x
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Aqueous degradation of 6-APA by hydroxyl radical: a theoretical study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05636-y
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Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05635-z
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Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05634-0
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Multi-scale simulations of the mechanical behaviors of the W-Cu joint interface with a diffusion layer.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05633-1
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Comparative DFT study of methanol decomposition on Mo<sub>2</sub>C(001) and Mo<sub>2</sub>C(101) surfaces.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05631-3
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Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05629-x
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Theoretical insight into different energetic groups on the performance of energetic materials 2,5,7,9-tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonane-8-one.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05628-y
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First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO<sub>2</sub> gas sensing efficacies.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05627-z
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EnCPdock: a web-interface for direct conjoint comparative analyses of complementarity and binding energetics in inter-protein associations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05626-0
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A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and ADMET properties.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05625-1
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Proton transfer between sulfonic acids and various propylamines by density functional theory calculations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05624-2
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Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05623-3
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Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05618-0
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Molecular insights of anti-diabetic compounds and its hyaluronic acid conjugates against aldose reductase enzyme through molecular modeling and simulations study—a novel treatment option for inflammatory diabetes.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05616-2
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Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05602-8
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Biotransformation of 1-nitro-2-phenylethane ⟶ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05595-4
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- Article