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