Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 7
Results: 26
Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05199-4
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Theoretical study on the optical properties of an ESIPT-based fluorescent probe for phosgene.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05198-5
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Peptide mediated colorimetric detection of SARS-CoV-2 using gold nanoparticles: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05184-x
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First-principle investigation of CO, CH<sub>4</sub>, and CO<sub>2</sub> adsorption on Cr-doped graphene-like hexagonal borophene.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05197-6
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Correction to: Electronic structure and interaction in CH<sub>4</sub>@ C<sub>60</sub>: a first‑principle investigation.
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- 2022
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- Correction Notice
First-principles study of strain on BN-doped arsenene.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05186-9
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Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05185-w
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Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05183-y
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Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaP<sub>x</sub>Bi<sub>1−x</sub> alloys.
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- 2022
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- Correction Notice
Acriflavine in aqueous solution: excitation and hydration.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05182-z
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X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05181-0
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Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05177-w
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Coarse-grained modeling of the calcium, sodium, magnesium and potassium cations interacting with proteins.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05154-3
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CO<sub>2</sub> capture and a route to transform it in formic acid: a theoretical approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05175-y
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In silico studies of the human IAPP in the presence of osmolytes.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05180-1
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Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaP<sub>x</sub>Bi<sub>1−x</sub> alloys.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05167-y
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Electronic structure and interaction in CH<sub>4</sub>@C<sub>60</sub>: a first-principle investigation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05172-1
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Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05179-8
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Theoretical study on BTF-based cocrystals: effect of external electric field.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05178-9
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Electronic structure and reactivity indexes of cobalt clusters, both pure and mixed with NO and N2O (Conq, q=0,1 and n=4-9).
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05165-0
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Correction to: Fully relativistic study of polyatomic closed shell E121X<sub>3</sub> (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.
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- 2022
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- Correction Notice
Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study.
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- 2022
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Computational identification of bioactive compounds from Cydonia oblonga Mill. against hepatocellular carcinoma by targeting pTEN and HBx-interacting protein.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05170-3
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Correction to: Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions.
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- 2022
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Identification of PRMT5 inhibitors with novel scaffold structures through virtual screening and biological evaluations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05125-8
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Correction to: Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin.
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- 2022
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- Correction Notice