Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 12
Results: 26
Quantum chemical study of reaction mechanism between plutonium and nitrogen.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04983-y
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- Article
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [B<sub>n</sub>X<sub>n</sub>]<sup>2−</sup> clusters.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04980-1
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- Article
Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04979-8
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- Article
Comment on "Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO<sub>2</sub> reduction on Cu-, Cu<sub>2</sub>O-, Fe-, and Fe<sub>3</sub>O<sub>4</sub>-based nanocatalysts".
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04974-z
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- Article
Thermal stability of water polyhedra with square faces.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04996-7
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- Article
Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04992-x
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- Article
Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04988-7
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- Article
Glycosylation promotes the cancer regulator EGFR-ErbB2 heterodimer formation — molecular dynamics study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04986-9
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- Article
DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04987-8
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- Article
Catalytic oxidation of CH<sub>4</sub> into CH<sub>3</sub>OH using C<sub>24</sub>N<sub>24</sub>-supported single-atom catalyst.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04971-2
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- Article
Ab initio study of the biogenic amino acids.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04976-x
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- Article
Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04982-z
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- Article
Predicting bilayer B<sub>50</sub>, B<sub>52</sub>, B<sub>56</sub>, and B<sub>58</sub>: structural evolution in bilayer B<sub>48</sub>–B<sub>72</sub> clusters.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04954-3
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- Article
A theoretical investigation of decorated novel triazoles as DSSCs in PV devices.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04975-y
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- Article
A correction into "Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields".
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- 2021
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- Correction Notice
Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04977-w
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- Article
Destabilization of the Alzheimer's amyloid-β peptide by a proline-rich β-sheet breaker peptide: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04968-x
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- Article
Long-bonding and bonding nature in noble gas insertion compounds MNgBY of transition metal-boron bond.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04970-3
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- Article
Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04966-z
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Energy and momentum eigenspectrum of the Hulthén-screened cosine Kratzer potential using proper quantization rule and SUSYQM method.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04965-0
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- Article
Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04962-3
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- Article
Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04959-y
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- Article
Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04961-4
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Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C<sub>20-n</sub>Ti<sub>n</sub> nanostructures: a DFT survey.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04943-6
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- Article
Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04946-3
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- Article
First-principles studies on two-dimensional B<sub>3</sub>O<sub>3</sub> adsorbent as a potential drug delivery platform for TEPA anticancer drug.
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- Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04930-x
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- Article