We present studies using natural bond orbitals (NBOs) as a starting point for a localized electron correlation treatment, as these kind of localized orbitals lead to CCSD results which show significant transferability and exponential decay patterns in the T̂2 amplitudes. The NBO CCSD approach combines the advantages of both the HF CCSD formulation (less amplitudes, orthogonal orbitals) and the A...

Two metal-organic frameworks (MOFs), MOF-501 and MOF-502, respectively, formulated as Co(2)(BPTC)(H(2)O)(5).G(x) and Co(2)(BPTC)(H(2)O)(DMF)(2).G(x) (BPTC = 3,3',5,5'-biphenyltetracarboxylate; G = guest molecules), have been synthesized and structurally characterized, and their topologies were found to be based on the NbO (MOF-501) and PtS (MOF-502) nets. Heating MOF-501 in solution results in ...

Abstract The purpose of the present study was to examine vulnerability factors in expecting parents that might lead mental illness perinatal period. Specifically, we studied how parental early adversity, attentional bias infant faces, repetitive negative thinking, and demographic factors, were associated with pre- postnatal depressive symptoms parenting stress. Participants taking part Northern...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g were carried out to study the interaction of dopamine with carbon nanotube.the nanotube used in this study, includes 60 c atoms (6, 6) type. relative and formation energies ofcompounds, muliken charges, occupancy, the highest occupied molecular orbital (homo) and thelowest unoccupied mole...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...

هدف: پژوهش حاضر با هدف تعیین نقش تعاملی خود­شفقت ­ورزی زوجین در تنظیم شناختی هیجان خود و همسر به روش مدل­سازی وابستگی متقابل عامل-شریک انجام شد. روش: از نوع توصیفی_همبستگی مدل­ یابی معادلات ساختاری بود. جامعه آماری شامل کلیه ساکن شهر تهران سال 1399 بود که بین آن‌ها 167 زوج (334 شرکت ­کننده) نمونه­ گیری دردسترس ­عنوان نمونه انتخاب برای گرداوری داده­ ها پرسشنامه راهبردهای تنظیم­ هیجان_فرم کوتاه گ...

هدف: بر اساس مطالعه، بسیاری از دانشجویان، سال اول دانشگاه را یکی دوره‌های زمانی پراسترس و چالش‌زای زندگی می‌دانند قادر به سازگاری مناسب با آن نیستند. مطالعه حاضر هدف شناسایی تجارب زیسته دانشجویان پایین در خصوص مشکلات چالش‌های انجام شد. روش: روش پژوهش کیفی نوع پدیدارشناسی بود. داده‌ها استفاده مصاحبه نیمه ساختاریافته جمع‌آوری شد رویکرد 7 مرحله‌ای کلایزی مورد تجزیه تحلیل قرار گرفت. جامعه کلیه آزاد...