structural and magnetic properties of purine and pyrimidine nucleotides (cmp, ump, dtmp, amp, gmp, imp) were studied at different levels of ab initio molecular orbital theory. these calculations were performed at the hartree-fock level and density functional b3lyp methods. geometries were fully optimized by following cs symmetry restrictions. the standard 6-31g** basis set which includes polari...

the physical and chemical properties of pyrazole and pyrazoline molecules were theoreticallystudied by gaussian 03, software with nmr and molecular orbital calculations at b3lyp/6-31g andb3lyp/6-31+g(d) levels, in gas phase and solution. in this study a comparison effect of threesolvents with different dielectric constants on pyrazole and pyrazoline molecules in aspect energyinteraction between...

compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...

Nghiên cứu này trình bày kết quả mô phỏng số về độ bền dọc của tàu container khi bị đâm va bởi giao thông với các kịch bản khác nhau. Đầu tiên, phương pháp được xây dựng trên mềm thương mại ABAQUS. Để kiểm nghiệm lại chính xác và tin cậy số, so sánh thí hình thu nhỏ nhà nghiên đã công bố. Tiếp theo, khảo sát tham thực hiện tế để đánh giá mức sụt giảm trong hai trường hợp nguy hiểm như đỉnh sóng...