Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06162-1
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Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 11
Results: 35
1
2
Exploring blood–brain barrier passage using atomic weighted vector and machine learning.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06188-5
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- Article
3
Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactions.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06171-0
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4
High-pressure phase transitions of series of catenated nitrogen energetic crystals N<sub>x</sub> (x = 4, 8, 10): A comparative DFT-D study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06190-x
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5
Towards improving the characteristics of high-energy pyrazines and their N-oxides.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06186-7
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- Article
6
Pharmacophore-based 3D-QSAR modeling, virtual screening, docking, molecular dynamics and biological evaluation studies for identification of potential inhibitors of alpha-glucosidase.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06181-y
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7
A head-to-head comparison of MM/PBSA and MM/GBSA in predicting binding affinities for the CB<sub>1</sub> cannabinoid ligands.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06189-4
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8
A comparative study on the interaction of M<sup>3+</sup>(H<sub>2</sub>O)<sub>5–6</sub> ions (M = Fe, Ru, and Os) with the hydroxy group.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06185-8
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- Article
9
The phosphodiester dissociative hydrolysis of a DNA model promoted by metal dications.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06184-9
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- Article
10
Effect of triangular pits on the mechanical behavior of 2D MoTe<sub>2</sub>: a molecular dynamics study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06180-z
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11
Theoretical exploration of energetic molecular design strategy: functionalization of C or N and structural selection of imidazole or pyrazole.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06183-w
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12
Computational chemistry facilitates the development of second near-infrared xanthene-based dyes.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06179-6
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13
Cooperativity and halonium transfer in the ternary NCI···CH<sub>3</sub>I···<sup>−</sup>CN halogen-bonded complex: An ab initio gas phase study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06160-3
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14
Towards a complete description of the reaction mechanisms between nitrenium ions and water.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06169-8
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15
Design of N-doped C60-σ-B-doped C60 photodetector based on resonant tunneling diode using DFT and NEGF method.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06166-x
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16
Structural and dynamical insights revealed the anti-glioblastoma potential of withanolides from Withania coagulans against vascular endothelial growth factor receptor (VEGFR).
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06178-7
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17
Effect of non-covalent interactions on the stability and structural properties of 2,4-dioxo-4-phenylbutanoic complex: a computational analysis.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06176-9
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18
The aromatic amino acid phenylalanine: a versatile tool for binding transition metal ions.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06175-w
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19
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06174-x
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20
Structural and energetic properties of cluster models of anatase-supported single late transition metal atoms: a density functional theory benchmark study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06173-y
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21
Effect of graphene on the key electrical, optical, and magnetic properties of polymethylmethacrylate: a study based on molecular modeling.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06172-z
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22
Ursolic acid interaction with transcription factors BRAF, V600E, and V600K: a computational approach towards new potential melanoma treatments.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06165-y
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23
Adsorption grand potential of OH on metal oxide surfaces.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06170-1
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24
Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06168-9
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25
Incrimination and impact on recovery times and effects of BN nanostructures on antineoplastic drug-electronic density study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06167-w
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26
Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06157-y
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27
Introducing KICK-MEP: exploring potential energy surfaces in systems with significant non-covalent interactions.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06155-0
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28
Influence of polypropylene fibers on the tensile mechanical properties of calcium silicate hydrate: molecular simulation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06164-z
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29
Reaction force constant as a descriptor of the principle of non-perfect synchronization.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06151-4
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30
How to search for and reveal a hidden intermediate? The ELF topological description of non-synchronicity in double proton transfer reactions under oriented external electric field.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06163-0
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31
Non-covalent interactions and charge transfer in the CO2 activation by low-valent group 14 complexes.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06150-5
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32
Unimolecular isomerizations of C<sub>6</sub>H<sub>6</sub><sup>•+</sup> radical cations: a computational study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06148-z
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33
Cocrystal screening of benznidazole based on electronic transition, molecular reactivity, hydrogen bonding, and stability.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06146-1
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34
Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06144-3
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35
A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal.
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- Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06110-z
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- Article