???????i? ??i??i??????? ?? ??i???i????? ???? ???i?? ? ?????????? ???? ????i????? ???????? ?????i?????? ???????????i? ???????? ?i?i????? ???????????. ??????i?? i???????????? ?i?????? ??? ?????i ?????????i????? ?????????? (IEF-PCM) ?????????? ?????? ?????????? ???????????????? ?? ?i??i ????i? B3LYP/6-311++G(d,p). ??????i ??’???? ?i? ????????? ????????? ????i? ? ????????? (AIM) i ????????????? ???...

The forensic potential of microorganisms is becoming increasingly apparent as a consequence of advances in molecular sciences and genomics. This review discusses instances in which microbes, and in particular bacteria, can impact upon forensic investigations. There is increasing evidence that humans have an extremely diverse ‘microbiome’ that may prove useful in determining ethnicity, country o...

RESEARCH DESIGN AND METHODS GERODIAB is the first French multicenter, prospective, observational survey designed to analyze the influence of glycemic control on morbidity/mortality in type 2 diabetic patients aged ‡70 years during a 5-year follow-up period. This study analyzed the relationships between classical macroangiopathic complications and geriatric scale scores in 987 patients at baseli...

amide-iminol tautomerism was studied for ionized oxamic acid (oa+•) in the gas phase using thedft method with the ub3lyp functional and various basis sets {6-31++g(d,p), 6-311+g(d,p), and augcc-pvdz}. among twenty tautomers-rotamers possible for oa+•, eleven isomers were found to bethermodynamically stable. similarly as for the neutral molecule, ionization (oa → oa+• + e) favors theamidization ...

The (5?,6?)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods non covalent interactions. conformational analysis of molecule at B3LYP/6?311++G** HF/6?311++G** levels made. comparison structural parameters computed B3LYP function with experimental data revealed their good agreement. weak inter...

keto-enol tautomerism was investigated for ionized pyruvic acid using the dft(b3lyp) method and the larger basis sets [6-31++g(d,p), 6-311++g(3df, 3pd) and aug-cc-pvdz]. change of the tautomeric preference was observed when going from the neutral to ionized tautomeric mixture. ionization favors the enolization process (ketoenol) of pyruvic acid, whereas the ketonization (ketoenol) is preferred ...

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Afinidades eletrônicas de doze moléculas pequenas foram calculadas pela teoria de funcional de densidade empregando dois funcionais diferentes(B88-P86 e B3LYP) combinados com três conjuntos de bases diferentes(6-31++G**, 6-311++G** e aug-cc-pVTZ). O método de função de Green para camada na valência exterior também foi empregado para os cálculos de afinidades eletrônicas das moléculas. Duas melh...