We present a computationally efficient implementation of double-hybrid density functional theory (DH-DFT) leveraging the dual basis methods Head-Gordon and co-workers resolution-of-the-identity second-order Møller-Plesset (RI-MP2) theory. The B2PLYP, B2GP-PLYP, DSD-BLYP DSD-PBEP86 functionals are applied to assess performance dual-basis on several benchmark test cases, including CONF set confor...

A number of significant structures NH3 (H2O) n (n= 1- 6) clusters have been identified by the quantum chemical methods ( RHF/3-21G, RHF/6-31G**, В3LYP/6-31G**, MP2/6-31G**). The cluster’s geometry configurations and intermolecular energy calculated

The design of peptide mimetic compounds is greatly facilitated by the identification of functionalities that can act as peptide replacements. The fluoroalkene moiety has recently been employed for that purpose. The purpose of this work is to examine the conformational ramifications of replacing peptide bonds with fluoroalkene moieties, thus generating peptidomimetics. The alanine dipeptide anal...

Electronic commerce or E-commerce is the media through which people can do business activities process online with help of internet. In this buying goods, selling products serve services for are under one roof means there no need to go outside any product product, each and every transaction computer. Luxury box an shop that was founded in 2020. The researcher observe a lack promotions introduce...

هدف: هدف از این پژوهش بررسی واسطه‌­ای راهبردهای سازش نایافته تنظیم شناختی هیجان در رابطه باورهای فراشناختی با اضطراب امتحان بود. روش: روش حاضر توصیفی و نوع همبستگی جامعه آماری را کلیه دانش‌­آموزان پسر دوره دوم متوسطه شهر تهران سال تحصیلی 1401-1400 تشکیل دادند که تعداد 456 نفر به نمونه‏‌گیری دسترس انتخاب شرکت کردند. ابزارها شامل سیاهه ابوالقاسمی همکاران (1375)، پرسشنامه باکو دیگران (2009)، فرم ک...

Using a recently published benchmark MP2 database of nucleic acid base trimers, the three-body contribution to the interaction energy (TBE, also termed (non)cooperativity) as a function of base composition and complex geometry is studied. In 28 out of 141 cases (or 20%), the counterpoise-corrected MP2/TZV(2df,2pd) TBE exceeds 1 kcal mol(-1). The TBE is below 1 kcal mol(-1) for all trimers in th...

Ab initio all-electron molecular-orbital calculations are carried out to study the structures and relative stability of low-energy silicon clusters (Si(n),n = 12-20). Selected geometric isomers include those predicted by Ho et al. [Nature (London) 392, 582 (1998)] based on an unbiased search with tight-binding/genetic algorithm, as well as those found by Rata et al. [Phys. Rev. Lett. 85, 546 (2...