Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04742-z
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- Article
Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 4
Results: 17
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Intermolecular interactions between the heavy alkenes H2Si = TH2 (T = C, Si, Ge, Sn, Pb) and acetylene.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04738-9
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- Article
3
Scavenging of OH and OOH radicals by polyradicals of small polycyclic aromatic hydrocarbons.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04737-w
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- Article
4
Phytochemicals from Ayurvedic plants as potential medicaments for ovarian cancer: an in silico analysis.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04736-x
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5
Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04730-3
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- Article
6
A theoretical study to the loliolide molecule and its isomers: a study by circular dichroism, QTAIM, and NMR theoretical methods.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04725-0
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7
Fast and accurate procedure to perform SCF or DFT calculation for large molecules.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04723-2
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8
Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04722-3
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9
Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04721-4
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10
Molecular recognition of tak-285 and lapatinib by inactive, active, and middle active-inactive HER2.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04720-5
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11
Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04719-y
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12
Computational study of oxidation mechanism of mineral green pigments.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04718-z
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13
A molecular design for a turn-off NIR fluoride chemosensor.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04716-1
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- Article
14
Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04715-2
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15
The high stability of the three-helix bundle UBA domain of p62 protein as revealed by molecular dynamics simulations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04698-0
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16
Thermodynamic and structural aspects of molecular recognition in mannose-binding protein complexes: a theoretical study over HRP-ArtinM association.
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- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04694-4
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17
Identification of new biologically active synthetic molecules: comparative experimental and theoretical studies on the structure-antioxidant activity relationship of cyclic 1,3-ketoamides.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04705-4
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- Article