Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 11
Results: 30
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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Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)<sub>3</sub>GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05745-8
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Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05743-w
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Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05742-x
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Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05741-y
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A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05740-z
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Electronic and optical structural manipulation of NbS<sub>2</sub> defects under strain: first-principles calculations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05739-6
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The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05738-7
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DFT study of SF<sub>6</sub> adsorption by Pd-doped hydroxyl-terminal modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05737-8
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Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05736-9
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Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS<sub>2</sub>.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05735-w
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Simulated study on CH<sub>4</sub> adsorption by Shanxi gas-fat coal at different moisture contents.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05733-y
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Photophysical properties of four-membered BN<sub>3</sub> heterocyclic compounds: theoretical insights.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05731-0
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Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05702-5
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