Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 8
Results: 19
Accurate acid dissociation constant (pK<sub>a</sub>) calculation for the sulfachloropyridazine and similar molecules.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04851-9
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Theoretical investigations on mechanisms and kinetics of methylketene with O(<sup>3</sup>P) reaction in the atmosphere.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04850-w
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Prospecting the therapeutic edge of a novel compound (B12) over berberine in the selective targeting of Retinoid X Receptor in colon cancer.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04848-4
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ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04847-5
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Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular F2− anion including Breit interactions.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04846-6
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Effect of alkali atom doping on the electronic structure and aromatic character of planar and quasi-planar Al<sub>13</sub><sup>+</sup> clusters.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04845-7
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Comparison in optoelectronic properties of triphenylamine-imidazole or imidazole as donor for dye-sensitized solar cell: theoretical approach.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04844-8
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Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04843-9
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Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA).
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04842-w
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Recreating the shear band evolution in nanoscale metallic glass by mimicking the atomistic rolling deformation: a molecular dynamics study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04841-x
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Correction to: Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin.
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- 2021
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- Correction Notice
Generation, structures, relative energies, and isomerization reactions of C<sub>5</sub>H<sub>5</sub><sup>+</sup> cations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04839-5
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Theoretical study on the noncovalent interactions involving triplet diphenylcarbene.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04838-6
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Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04835-9
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- Article
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04833-x
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Molecular mechanism of methyl-dependent and spatial-specific DNA recognition of c-Jun homodimer.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04840-y
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- Article
Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04828-8
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Energetic and electronic properties of NH<sub>3</sub>, NO<sub>2</sub> and SO<sub>2</sub> interacting with GaN nanotube: a DFT study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04826-w
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Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04824-y
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