Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 8
Results: 59
Study on the regulation of ε-CL-20 by an external electric field.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06093-x
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Investigating the impact of two representative nitro explosives on the thermal decomposition mechanism of DNTF through ab initio molecular dynamics.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06094-w
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Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06090-0
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Predicting immune response targets in orthoflaviviruses through sequence homology and computational analysis.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06088-8
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DRML-Ensemble: drug repurposing method based on feature construction of multi-layer ensemble.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06087-9
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Correction to: Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations.
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- 2024
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- Correction Notice
Molecular dynamics study on the physical compatibility of SEBS/plasticizer blend systems.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06085-x
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Compositional transferability of deep learning potentials: a case study for LiCl–KCl melt.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06084-y
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Insight into the interaction between amino acids and SO<sub>2</sub>: Detailed bonding modes.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06083-z
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A DFT study on the heterolytic bond cleavage of hydrazones under cathodic conditions in acetonitrile.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06082-0
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Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06081-1
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Mechanistic investigation of methanol-to-olefins conversion catalyzed by H-ZSM-5 zeolite: a DFT study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06080-2
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Theoretical insights into enantioselective [2 + 1] cyclopropanation reactions of diazo compounds with electron-deficient olefins.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06079-9
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Effects of the concentration of seeds, finite time-dependent supersaturations, and viscosity on the crystallization kinetics of monosodium urate monohydrate.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06078-w
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Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06077-x
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First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO<sub>3</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06076-y
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Predicting the thermal decomposition temperature of energetic materials from a simple model.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06075-z
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A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06074-0
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Exploring ethylene insertion reaction mechanism in nickel complexes: a comparative study by the reaction force and reaction electronic flux in molecular and SiO<sub>2</sub>-supported catalysts.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06073-1
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The influence of basis sets and ansatze building to quantum computing in chemistry.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06072-2
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The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06071-3
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Ab initio MO study on direct production of H<sub>2</sub>O, N<sub>2</sub>O and CO<sub>3</sub> from the respective CH<sub>2</sub>OO "Bee-sting-like" attack at H<sub>2</sub>, N<sub>2</sub> and CO<sub>2</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06065-1
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Molecular dynamics simulations in pre-polymerization mixtures for peptide recognition.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06069-x
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Temperature dependence of the near infrared absorption spectrum of single-wall carbon nanotubes dispersed by sodium dodecyl sulfate in aqueous solution: experiments and molecular dynamics study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06068-y
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Uncovering potential CDK9 inhibitors from natural compound databases through docking-based virtual screening and MD simulations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06067-z
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PBAT is biodegradable but what about the toxicity of its biodegradation products?
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06066-0
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KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06070-4
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Potential of V-Si<sub>72</sub>, V-C<sub>72</sub>, and V-Al<sub>36</sub>N<sub>36</sub> as catalysts for oxygen reduction reaction.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06064-2
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Phographene as a new carbon allotrope for adsorption and detection of SO<sub>2</sub>, AsH<sub>3</sub>, NO<sub>2</sub>, CF<sub>3</sub>H, and CO<sub>2</sub> air pollutant gaseous species.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06063-3
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Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06062-4
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In silico-guided discovery and in vitro validation of novel sugar-tethered lysinated carbon nanotubes for targeted drug delivery of doxorubicin.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06061-5
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Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06060-6
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Molecular dynamics study on the thermal properties of DGEBA/DETA/Ag/SWCNT-Ag composite materials.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06054-4
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Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06058-0
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Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06057-1
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Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06056-2
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Enhanced molecular first hyperpolarizabilities with Reichardt's type of zwitterions: a computational study on roles of various monocyclic aromatic bridges.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06055-3
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Quantum phase transitions in one-dimensional nanostructures: a comparison between DFT and DMRG methodologies.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06059-z
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Molecular dynamics simulation on crystal morphology of NH<sub>4</sub>ClO<sub>4</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06053-5
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Ab initio investigation of the geometrical behavior in solution and electronic structure of the anion complexes [bis(1,3-dithiole-2-thione-4,5-dithiolate)M], for M = Bi(III), Sb(III), and Zn(II).
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06052-6
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Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06051-7
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Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO<sub>3</sub>.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06050-8
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Investigating the potential of monocyclic B<sub>9</sub>N<sub>9</sub> and C<sub>18</sub> rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06049-1
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Exploring Bacillus species xylanases for industrial applications: screening via thermostability and reaction modelling.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06048-2
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Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06047-3
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Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O<sub>2</sub><sup>•</sup>)HPhOH.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06046-4
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Computational studies on a selection of phosphite esters as antioxidants for polymeric materials.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06045-5
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Impact of SOFC anode carbon deposition and hydrogen adsorption on the cell performance by molecular simulation.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06044-6
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A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06043-7
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Selective adhesion of nitrogen-containing toxic gasses on hexagonal boron phosphide monolayer: a computational study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06041-9
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