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...

the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) of serineand threonine amino acids were theoretically studied at different condition (solvents andtemperatures) by using gussian o3, software. first, the structural optimization of isolated serine andthreonine were done in the gas phase by using the hartree-fock (hf) level of theory with 3-21g, 6-31g and 6-3...

Over the past four decades, various methods have been implemented to measure synchronization of motor-unit firings. In this work, we provide evidence that prior reports of the existence of universal common inputs to all motoneurons and the presence of long-term synchronization are misleading, because they did not use sufficiently rigorous statistical tests to detect synchronization. We develope...

The fundamental equations which describe the flow through gas and liquid pipelines are formally identical. However, the wide gap between the compressibility ranges of gases and liquids leads to quite different transport characteristics for both kinds of media. While for oil pipelines and pump stations specific topics like batch operation, surges, and possible slack line scenarios have to be con...

This article focuses on how to do meaningful power calculations and sample-size determination for common study designs. There are 3 important guiding principles. First, certain types of retrospective power calculations should be avoided, because they add no new information to an analysis. Second, effect size

We present dose calculations to the basal cell layer of the epidermis resulting from skin contamination by radionuclides used in nuclear medicine. Dose calculations were made using the computer code VARSKIN, as modified by us to include these radionuclides and to account for their monoenergetic electron emissions. Results indicate that basal skin doses (taken to be at a depth of 0.007 cm) are a...

in this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational ir spectra of the tautomers were   investigated at hf and b3lyp level using the ab initio 6-31g* and lanl2dz basis sets from the program package gaussian 98 (a.7 public domain version). the physico-chemical and biochemical properties of uracil and cytosine are one of...

maharlu saline lake is located in the sw of iran. to assess the environmental pollution of thelake, the total concentrations of as, cr, co, cu, cd, pb, zn, ni, fe, and mn were determined in the surfacesediments and water of the lake. as and cr were not detected in the water samples, however, the meanconcentrations of other dissolved metals in maharlu lake water were 0.28 mg/l for cu, 0.28 μg/l ...