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| http://dx.doi.org/10.1073/pnas.28.6.243 | DOI Listing |
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Physical origin and control of exciton spatial localization in high-κ MOene monolayers under external perturbations.
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Two-dimensional (2D) materials hold great promise for the next-generation optoelectronics applications, many of which, including solar cell, rely on the efficient dissociation of exciton into free charge carriers. However, photoexcitation in atomically thin 2D semiconductors typically produces exciton with a binding energy of ~500 meV, an order of magnitude larger than thermal energy at room temperature. This inefficient exciton dissociation can limit the efficiency of photovoltaics.
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State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Nankai University, Tianjin 300071, PR China.
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Department of Chemistry, University of Eastern Finland, Joensuu Campus, Yliopistokatu 7, FI-80100, Joensuu, Finland.
Activation of rac-MeSi(η-Ind)ZrMe (SBIZrMe) and sheet models for MAO, (MeAlO)(MeAl) (6,4), (MeAlO)(MeAl) (7,5), and (MeAlO)(MeAl) (26,9) was studied DFT. These activators can reversibly form an outer-sphere ion-pair (OSIP) [SBIZrMeAlMe] [(MeAlO)(MeAl)Me] 3 ([,] = [7,4]and [26,8]) or a contact ion-pair (CIP) SBIZrMe-μ-Me-6,4 (2b) from SBIZrMe. Dissociation of MeAl from 3 to form CIP SBIZrMe-μ-Me-, (2) is generally unfavourable but reversible in toluene continuum.
View Article and Find Full Text PDFThe scavenging mechanism of hydrazone compounds towards HOO˙ and CHOO˙ radicals: a computational mechanistic and kinetic study.
RSC Adv
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Department of Chemistry and Biochemistry, Thapar Institute of Engineering and Technology Patiala-147004 Punjab India
In this study, a detailed DFT investigation was conducted to systematically analyze the scavenging activity of six hydrazone compounds (1-6) against HOO˙ and CHOO˙ radicals. Three mechanistic pathways were explored: hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SETPT), and sequential proton loss electron transfer (SPLET). These mechanisms were evaluated based on thermodynamic parameters, including bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE) in the gas phase, water, and pentyl ethanoate.
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Int J Pharm
January 2025
Faculty of Pharmaceutical Sciences, Tokyo University of Science, 2641 Yamazaki, Noda, Chiba 278-8510, Japan.
Hydrophobicity is associated with drug transport across membranes and is expressed as the partition coefficient log P for neutral drugs and the distribution coefficient log D for acidic and basic drugs. The log P and log D predictions are deductively (or with artificial intelligence) estimated as the sum of the partial contributions of the scaffold and substituents of a single molecule and are used widely and affirmatively. However, their predictions have not always been comprehensively accurate beyond scaffold differences.
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