Buscar
Mostrando ítems 61-70 de 108
Conformers, infrared spectrum, UV-induced photochemistry, and near-IR-induced generation of two rare conformers of matrix-isolated phenylglycine
(American Institute of Physics, 2014-10)
The conformational space of α-phenylglycine (PG) have been investigated theoretically at both the DFT/B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of approximation. Seventeen different minima were found on the investigated ...
Excited state dynamics of cold protonated cytosine tautomers: Characterization of charge transfer, intersystem crossing, and internal conversion processes
(American Chemical Society, 2017-08-04)
Charge transfer reactions are ubiquitous in chemical reactivity and often viewed as ultrafast processes. For DNA, femtochemistry has undeniably revealed the primary stage of the deactivation dynamics of the locally excited ...
Combined Effects from Solvation and Nuclear Quantum Fluctuations on Autoionization Mechanisms in Aqueous Clusters
(American Chemical Society, 2020-03)
Using path-integral molecular dynamics simulations, we examine isomerization paths involving collective proton transfers in [H2O]5 and [H2O]8 clusters under cryogenic conditions. We focused attention on combined effects ...
Implications of storage and handling conditions on glass transition and potential devitrification of oocytes and embryos
(Elsevier Science Inc, 2014-08)
Devitrification, the process of crystallization of a formerly crystal-free, amorphous glass state, can lead to damage during the warming of cells. The objective of this study was to determine the glass transition temperature ...
Why is inline NMR rarely used as industrial sensor? challenges and opportunities
(Wiley VCH Verlag, 2014-01)
Although nuclear magnetic resonance (NMR) is one of the most powerful analytical techniques, it has not been widely used as a non-destructive, non-contact inline industrial sensor. A short background of NMR spectroscopy ...
Conformational Space of the Pseudosaccharin Allyl Ether 3-(Allyloxy)-1,2-benzisothiazole 1,1-Dioxide in Gas Phase and in Rare Gas Matrices
(American Chemical Society, 2008-02)
In this work, the conformational space of the pseudosaccharyl ether 3-(allyloxy)-1,2-benzisothiazole 1,1-dioxide (ABID) has been studied by means of infrared spectroscopy and density functional theory (DFT) calculations. ...
Experimental Determination of Surface Heat Transfer Coefficient in a Dry Ice-ethanol Cooling Bath Using a Numerical Approach
(Cryo Letters, 2017-03)
Dry ice-ethanol bath (-78ºC) have been widely used in low temperature biological research to attain rapid cooling of samples below freezing temperature. The prediction of cooling rates of biological samples immersed in dry ...
Direct analysis of benzo[a]pyrene metabolites with strong overlapping in both the spectral and lifetime domains
(Elsevier Science, 2018-03)
The ultimate goal of the present study is to develop screening methodology for the urine analysis of metabolites of polycyclic aromatic hydrocarbons. The investigated approach is based on surface matrix fluorescence ...
Why is Inline NMR rarely used as industrial sensor? Challenges and opportunities
(Wiley VCH Verlag, 2013-12)
Although nuclear magnetic resonance (NMR) is one of the most powerful analytical techniques, it has not been widely used as a non-destructive, non-contact inline industrial sensor. A short background of NMR spectroscopy ...
A simple and efficient procedure for the synthesis of ferrogels based on physically cross-linked PVA
(American Chemical Society, 2013-11-29)
Ferrogels with well-dispersed single-domain magnetic nanoparticles (NPs) were obtained by the infusion of iron salts in physically cross-linked poly(vinyl alcohol) (PVA) hydrogels followed by coprecipitation. Freeze–thaw ...