Results 161 to 170 of about 199,150 (290)
Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives. [PDF]
ACS Omega, 2017 Szatylowicz H, Siodła T, Krygowski TM.
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Advanced Functional Materials, EarlyView.Applying a high electric field to a doped organic semiconductor heats up the charge carrier distribution beyond the lattice temperature, enhancing conductivity. It is shown that the associated effective temperature can be used to extract the effective localization length, which is a characteristic length scale of charge transport and provides ...
Morteza Shokrani +4 more
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Advanced Functional Materials, EarlyView.A pixelation‐free, monolithic iontronic pressure sensor enables simultaneous pressure and position sensing over large areas. AC‐driven ion release generates spatially varying impedance pathways depending on the pressure. Machine learning algorithms effectively decouple overlapping pressure–position signals from the multichannel outputs, achieving high ...
Juhui Kim +10 more
wiley +1 more source
Quantum Chemical Modeling of Binuclear Zinc Enzymes
, 2008 In the present thesis, the reaction mechanisms of several di-zinc hydrolases have been explored using quantum chemical modeling of the enzyme active sites. The studied enzymes are phosphotriesterase (PTE), aminopeptidase from Aeromonas proteolytica (AAP), glyoxalase II (GlxII), and alkaline phosphatase (AP).
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Advanced Functional Materials, EarlyView.AgCrP2S6 reveals a momentum‐indirect band edge (≈1.35 eV) and chain‐locked linear dichroism: the first direct transitions emerge at 1.6–1.8 eV for E||a. Resonant Raman and photoemission corroborate this assignment. In ACPS/graphene heterostructures, photocurrent turns on above ≈1.5 eV and follows the same polarization selection rules (anisotropy ≈0.53),
Oleksandr Volochanskyi +9 more
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Quantum Chemical Model of Technetium Carbide
Journal of Nuclear and Radiochemical Sciences, 2005 Yu. V. Plekhanov, K. E. German
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Quantum Chemical Modeling of Asymmetric Enzymatic Reactions
, 2015 Computational methods are very useful tools in the study of enzymatic reactions, as they can provide a detailed understanding of reaction mechanisms and the sources of various selectivities. In this thesis, density functional theory has been employed to examine four different enzymes of potential importance for biocatalytic applications.
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Advanced Functional Materials, EarlyView.We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari +7 more
wiley +1 more source
Semiquantitative bond models from quantum chemical topology
, 2020 His thesis critically examines the principal conceptual frameworks and interpretative models in chemistry, with a strong focus in the ubiquity of atomistic perspectives. A thorough revision of the bond charge model and the ELF has been proposed and developed.
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2D Magnetic and Topological Quantum Materials and Devices for Ultralow Power Spintronics
Advanced Functional Materials, EarlyView.2D magnets and topological quantum materials enable ultralow‐power spintronics by combining robust magnetic order with symmetry‐protected, Berry‐curvature‐driven transport. Fundamentals of 2D anisotropy and spin‐orbit‐coupling induced band inversion are linked to scalable growth and vdW stacking.
Brahmdutta Dixit +5 more
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