Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1 1A', 2 1A', and 1 1A", which correlate with both reactants and products. The calculations have been performed for J=0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti [J. Chem. Phys...

Correction for 'Strain effects on oxygen migration in perovskites' by Tam Mayeshiba et al., Phys. Chem. Chem. Phys., 2015, 17, 2715-2721.

Gold nanoprobes have become attractive diagnostic and therapeutic agents in medicine and life sciences research owing to their reproducible synthesis with atomic level precision, unique physical and chemical properties, versatility of their morphologies, flexibility in functionalization, ease of targeting, efficiency in drug delivery and opportunities for multimodal therapy. This review highlig...

Digital exercises were designed and developed for food chemistry education. During the design process, design requirements were described for such exercises. The exercises were evaluated in three case studies, firstly to determine whether the exercises satisfy the design requirements with respect to students’ use and secondly to provide insight into the effect of the course structure and organi...

We present an analytic model of thermal state-to-state rotationally inelastic collisions of polar molecules in electric fields. The model is based on the Fraunhofer scattering of matter waves and requires Legendre moments characterizing the "shape" of the target in the body-fixed frame as its input. The electric field orients the target in the space-fixed frame and thereby effects a striking al...

The functional versatility of tetrapyrroles as natural cofactors is related to their conformational flexibility where manipulation of the macrocycle conformation allows a fine-tuning of their physicochemical properties. This feature article gives a personal account of the synthesis and solid state structural characterization of highly substituted, non-planar porphyrins. Their conformational ana...

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Akt2 is considered as a potential target for cancer therapy. In order to find novel Akt2 inhibitors which have different scaffolds, structure-based pharmacophore model and 3D-QSAR pharmacophore model were built and validated by different methods. Then, they were used for chemical databases virtual screening. The selected compounds were further analyzed and refined using drug-like filters and AD...

methadone is widely being used for opioid substitution therapy. however, the administration of methadone to opioid dependent individual is frequently accompanied by withdrawal syndrome and chemical dependency develops. other than that, it is also difficult to retain patients in the treatment programme making their retention rates are decreasing over time. this article is written to higlights th...

occupational therapy in iran is relatively young-established in 1971-with a fluctuated development due to the iranian revolution in 1979, and eight years war from 1981 to 1989. today, there are ten bachelor programs across the country approved by world federation of occupational therapists (wfot). furthermore, occupational therapists have opportunities for further postgraduate training in both ...