نتایج جستجو برای: reactivity descriptors
تعداد نتایج: 70961 فیلتر نتایج به سال:
In this chapter, the use of conceptual DFT descriptors for understanding the occurrence and likely mechanisms of formation of DNA lesions is reviewed. After a synthetic presentation of the principal DFT-based descriptors, the global reactivity and selectivity of DNA bases are investigated from global and local descriptors. Then, the formation of several DNA lesions is studied including cytosine...
The European Marine Strategy Framework Directive (MSFD) requires EU Member States (MS) to achieve Good Environmental Status (GEnS) of their seas by 2020. We address the question of what GEnS entails especially with regard to the level at which targets are set (descriptors, criteria, indicators), to scales for assessments (regional, sub-divisions, site-specific), and to difficulties in putting i...
چکیده تمام نما: در حال حاضر یکی از علل اصلی مرگ و میر در جهان بیماری سل می باشد. در حدود یک سوم جمعیت جهان آلوده به عامل این بیماری (mycobacterium tuberculosois ) هستند. تا کنون تلاش های بسیاری در زمینه درمان این بیماری صورت گرفته است، اما هنوز سل به عنوان یک مشکل باقی مانده است. در سالهای اخیر، پپتیدهای ضد میکروبی به عنوان عوامل درمانی امید بخش مورد توجه قرار گرفته اند. این بررسی با هدف شنا...
Ionic and covalent stabilization of intermediates and transition states in catalysis by solid acids.
Reactivity descriptors describe catalyst properties that determine the stability of kinetically relevant transition states and adsorbed intermediates. Theoretical descriptors, such as deprotonation energies (DPE), rigorously account for Brønsted acid strength for catalytic solids with known structure. Here, mechanistic interpretations of methanol dehydration turnover rates are used to assess ho...
A new methodology to obtain reactivity indices has been defined. This is based on reactivity functions such as the Fukui function or the dual descriptor and makes it possible to project the information of reactivity functions over molecular orbitals instead of the atoms of the molecule (atomic reactivity indices). The methodology focuses on the molecule's natural bond orbitals (bond reactivity ...
This paper presents the results of DFTanalysis and electron-structural coordination properties, boundary molecular orbitals descriptors global reactivity various forms glutamine, using quantum-chemical calculation.For MEP was calculated DFT/B3LYP program, basis 6-311G++(d,p) surface electrostatic potential constructed
Chemical reactivity descriptors of indol-4-ones obtained via density functional theory (DFT) and hard-soft acid-base (HSAB) principle were calculated to prove their contribution in antifungal activity [...].
Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B(12)N(12) clusters with hydrogen doping. To lend additional support, conceptual DFT-based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B(12)N(12) and nH(2)@B(12)N(12) are analyzed through the...
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