Homodimeric complexes of the 90–231 human prion: a multilayered computational study based on FMO/GRID-DRY approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05244-2
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 8
Results: 38
1
2
Ternary CE<sub>2</sub>Ba<sub>2</sub> (E = As, Sb) Clusters: New Pentaatomic Planar Tetracoordinate Carbon Species with 18 Valence Electrons.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05229-1
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- Article
3
Molecular dynamics simulations and COSMO-RS method for CO<sub>2</sub> capture in imidazolium and pyrrolidinium-based room-temperature ionic liquids.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05241-5
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- Article
4
New QSPR model for prediction of corrosion inhibition using conceptual density functional theory.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05240-6
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- Article
5
Effect of hydrogen coverage on elastic and optical properties of silicene: a first-principle study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05249-x
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- Publication type:
- Article
6
TD-DFT investigation on anion recognition mechanism of anthraldehyde-based fluorescent thiosemicarbazone derivatives.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05235-3
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- Article
7
Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05234-4
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- Article
8
Computational insights on molecular interactions of acifran with GPR109A and GPR109B.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05233-5
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- Publication type:
- Article
9
1,1-Dimethylhydrazine adsorption on intrinsic, vacancy, and N-doped graphene: a first-principle study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05232-6
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- Article
10
Electronic structure and optical properties of B-, N-, and BN-doped black phosphorene using the first-principles.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05236-2
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- Publication type:
- Article
11
Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05227-3
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- Article
12
Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05225-5
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- Article
13
Investigating the stabilisation of IFN-α2a by replica exchange molecular dynamics simulation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05212-w
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- Article
14
Potential of B<sub>24</sub>O<sub>24</sub> nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05224-6
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- Article
15
DFT Investigation of Triarylamine-α-cyanoacrylic Acid Compounds: Structural, Electronic, and Nonlinear Optical Properties.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05221-9
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- Publication type:
- Article
16
DFT study of common anions adsorption at graphene surface due to anion-π interaction.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05218-4
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- Publication type:
- Article
17
Interaction mechanism of novel fluorescent antifolates targeted with folate receptors α and β via molecular docking and molecular dynamic simulations.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05210-y
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- Publication type:
- Article
18
Fisetin and Robinetin antiradical activity under solvent effect: density functional theory study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05223-7
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- Publication type:
- Article
19
Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05217-5
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- Publication type:
- Article
20
Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05220-w
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- Publication type:
- Article
21
Mechanical properties and electronic structure of Cu-doped tin: a first-principle study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05215-7
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- Publication type:
- Article
22
Bioactive components of different nasal spray solutions may defeat SARS-Cov2: repurposing and in silico studies.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05213-9
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- Publication type:
- Article
23
Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05216-6
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- Publication type:
- Article
24
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H<sub>2</sub> rich environment.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05207-7
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- Article
25
Multiscale modeling of thermomechanical properties of stereoregular polymers.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05214-8
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- Publication type:
- Article
26
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05206-8
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- Article
27
Computational investigation by ab initio methods of the spectroscopic characteristics of hafnium monosulfide.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05209-5
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- Article
28
Efficient model photosensitizers based on metallocenyl complexes with thiophene-N = N-pyrimidine as π-conjugated bridge and cyanoacrylate as an anchoring group: a density functional theory study.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05208-6
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- Publication type:
- Article
29
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05168-x
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- Publication type:
- Article
30
Intermolecular interactions between cyclo[18]carbon and XCN (X = H, F, Cl, Br, I): a theoretical study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05205-9
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- Article
31
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05201-z
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32
Properties at the interface of the pristine CdSe and core–shell CdSe-ZnS quantum dots with ultrathin monolayers of two-dimensional MX<sub>2</sub> (M: Mo, W; X: S, Se, Te) heterostructures from density functional theory.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05194-9
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- Publication type:
- Article
33
Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theory.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05202-y
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- Publication type:
- Article
34
Solvent promoted tautomerism in thione-containing tetraazatricyclics: evidence from <sup>1</sup>H NMR spectroscopy and transition state studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05204-w
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- Publication type:
- Article
35
Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant.
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05203-x
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- Article
36
Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20).
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- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05200-0
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- Publication type:
- Article
37
Suitability of chlorobenzene-based single-electron transistor as HCN, AsH<sub>3</sub>, and COCl<sub>2</sub> sensor.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05195-8
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- Publication type:
- Article
38
An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05176-x
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- Publication type:
- Article