in this article, theoretical studies on the selective complexation of the halide ions (f¯, cl¯ and br¯) and ion pairs (na+f¯, na+cl¯ and na+br¯) with the cyclic nano-hexapeptide (cp) composed of l-proline have been performed in the gas phase. in order to calculate the dispersion interaction energies of the cp and ions, dft-d3 calculations at the m05-2x-d3/6-31g(d) level was employed. based on t...

in the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in hmgh···li+(na+)···nccl, li+(na+)···hmgh···clcn and hmgh···clcn···li+(na+) complexes by means of ab initio calculations. to better understand the cooperative or diminutive effects in the ternary systems, the corresponding binary complexes are also considered. the esti...

the ability of the present semiempirical quantum mechanics methods are surveyed for reproducing the transannular interaction in the bifunctional n-phenyl-5-azocanones. the am1 method is the best with the order of reliability being am1, pm3, mndo and mindo/3. am1 calculations were then carried out for quantification of transannular interaction. the n(o) ionization potential has been used for thi...

the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...

background and aims: visit quality is a crucial component of patient-physician interaction that its inadequacy can negatively influence the diagnosis and treatment efficiency. the waiting time and visit length are important determinants of quality in the outpatient care setting. thus, the aim of this study was to determine waiting time and visit length and to compare them before implementation ...

urban design and landscape architecture are considered as modern art (knowledge) which are developed through integration of various art and science fields of studies. formal emergence of urban design in 60s and landscape design is occurred at the beginning of 20th century. the success of these two fields is because of their attention to environmental qualities upgrade in public and open spaces ...

numerous techniques have been presented by different researchers to analyze piled raft. in order to analyze pile foundation, soil can be modeled as spring, continuous medium, or porous media. pile can also be modeled as spring or continuous medium. this study includes three main stages: a short description of different types of analysis methods of pile foundation, writing a computer program bas...