Works matching IS 16102940 AND DT 2023 AND VI 29
Results: 395
First-principle study on the geometric and electronic structure of Mg-doped LiNiO<sub>2</sub> for Li-ion batteries.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05797-w
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First-principle study of shear deformation effect on Mg adsorption by monolayer SnS<sub>2</sub>.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05796-x
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Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly-NIMMO–based plastic bonded explosive.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05795-y
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Orchestrating the impact of antisites and vacancy defects on the elastic and optoelectronic properties of boron arsenide.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05791-2
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Effect of doping and defects on the optoelectronic properties of ZrSe<sub>2</sub> based on the first principle.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05790-3
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Structures, cold pressure lines, and electronic properties of cubic Al<sub>2</sub>O and AlO: First-principles calculations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05789-w
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Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05788-x
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Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX<sub>2</sub> (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05787-y
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Modeling and simulation of multifaceted properties of X<sub>2</sub>NaIO<sub>6</sub> (X = Ca and Sr) double perovskite oxides for advanced technological applications.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05786-z
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Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05785-0
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Comparative theoretical study of CO<sub>2</sub> activation on clean and potassium-preadsorbed low index surfaces of transition metals.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05784-1
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Theoretical design and evaluation of efficient small donor molecules for organic solar cells.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05782-3
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Electric field-driven up-and-down motion of the flexible tail of Al<sub>13</sub><sup>+</sup> cluster system—a nano-scale flipper.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05781-4
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Electronic structure and molecular properties of nitisinone and mesotrione in water.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05780-5
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Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05779-y
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Analysis of the mechanism of enhanced heat transfer by nanofluids.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05778-z
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Evaluating the chaos game representation of proteins for applications in machine learning models: prediction of antibody affinity and specificity as a case study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05777-0
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CO<sub>2</sub> reduction reaction on Sc-doped nanocages as catalysts.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05776-1
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First-principles study on the mechanical properties of cement mortar modified with functionalized graphene oxide.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05775-2
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Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS<sub>4</sub>, Cr<sub>n</sub>PS<sub>4</sub>, Al<sub>n</sub>PS<sub>4</sub>, Ga<sub>n</sub>PS<sub>4</sub>, n = 1 ~ 3) based on density functional theory
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05774-3
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The evolution of atomistic structure and mechanical property of coke in the gasification process with CO<sub>2</sub> and H<sub>2</sub>O at different temperatures: A ReaxFF molecular dynamics study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05773-4
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Generation of focused drug molecule library using recurrent neural network.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05772-5
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Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05771-6
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Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05768-1
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Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05767-2
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Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05766-3
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Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05763-6
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Adsorption of some cationic dyes onto two models of graphene oxide.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05761-8
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Electric field effect on HfxTiyO2(x+y) clusters for applications in MOSFETs and DSSCs: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05759-2
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A DFT study on substituents, solvent, and temperature effect and mechanism of Diels–Alder reaction of hexafluoro-2-butyne with furan.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05754-7
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Identification of microbes using single-layer graphene-based nano biosensors.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05748-5
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Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05744-9
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The chemical recognition of hydrogen fluoride via B<sub>24</sub>N<sub>24</sub> nanocage: quantum chemical approach.
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- Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05727-w
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Computational saturation mutagenesis to explore the effect of pathogenic mutations on extra-cellular domains of TREM2 associated with Alzheimer's and Nasu-Hakola disease.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05770-7
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Design of insensitive high explosives based on FOX-7: a theoretical prospectives.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05769-0
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DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05765-4
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Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H<sub>2</sub>O<sub>2</sub> and Au clusters.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05764-5
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Torsional deformation modulation of the electronic structure and optical properties of molybdenum ditelluride systems doped with halogen atoms X (X = F, Cl, Br, I): a first-principles study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05762-7
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Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05760-9
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The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA).
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05758-3
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Levobunolol-imprinted polymer: a theoretical study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05757-4
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DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson's disease.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05756-5
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Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05755-6
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Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05753-8
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Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05752-9
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Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A<sub>2</sub>MoSe<sub>4</sub> (A =Li, K) for photovoltaics and spintronics applications: a first-principle study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05751-w
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Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05750-x
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GaMD simulations as an alternative in the TFE-water mixture description.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05749-4
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Mechanism of rectification and negative differential resistance in single-molecule junctions with asymmetric anchoring groups: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05747-6
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Molecular simulation on compatibility and mechanisms of SBS and PTW polymer modifiers in asphalt binder.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05746-7
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