ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g*for total energy calculation are reported for z-cyclooctene (1). the most favorable conformation of 1 is theunsymmetric boat-chair (1-bc) geometry. potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. the process via a chair transition sta...

objective(s) physiological changes in the body may be utilized as potential triggers for controlled drug delivery. based on these mechanisms, stimulus-responsive drug delivery has been developed. materials and methods in this study, a kind of poly (n-isopropylacrylamide-acrylamide) membrane was prepared by radical copolymerization. changes in swelling ratios and diameters of the membrane were i...

This paper examines the questions of why and how foreign assistance was utilized successfully in South Korea but less so in Ghana, with a focus on the role of aid in the process of state building and state transition in these two countries. Before the 1960s, South Korea and Ghana shared approximately similar levels of GDP per capita. However, while South Korea achieved rapid economic developmen...

Background: Infant's transition is a challenge for parents and the health system that requires ongoing assessment and management to improve each newborn`s growth and development. The purpose of this study was to explore the management of infant` transition from neonatal intensive care unit (NICU) to home.Materials and Methods: We used a grounded theory study to explore and describe the manageme...

This paper examines the questions of why and how foreign assistance was utilized successfully in South Korea but less so in Ghana, with a focus on the role of aid in the process of state building and state transition in these two countries. Before the 1960s, South Korea and Ghana shared approximately similar levels of GDP per capita. However, while South Korea achieved rapid economic developmen...

Transition state theory (TST) is revisited, as well as evolutions upon TST such as variational TST in which the TST dividing surface is optimized so as to minimize the rate of recrossing through this surface and methods which aim at computing dynamical corrections to the TST transition rate constant. The theory is discussed from an original viewpoint. It is shown how to compute exactly the mean...

Linear-scaling quantum mechanical density functional theory calculations have been applied to study the rearrangement of chorismate to prephenate in large-scale models of the Bacillus subtilis chorismate mutase enzyme. By treating up to 2000 atoms at a consistent quantum mechanical level of theory, we obtain an unbiased, almost parameter-free description of the transition state geometry and ene...