Computational screening study towards redox-active metal-organic frameworks

The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl- ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidation processes employing molecular oxygen we present a density-functional theory (DFT) based computational screening approach to identify promising metal center and ligand combinations within the MFU-4l structural family. Using the O2 binding energy as a descriptor for the redox property, we show that relative energetic trends in this descriptor can reliably be obtained at the hybrid functional DFT level and using small cluster (scorpionate-type complex) models. Within this efficient computational protocol we screen a range of metal center / ligand combinations and identify several candidate systems that offer more exothermic O2 binding than the original Co/Cl-based MFU-4l framework.Comment: 9 pages, 4 figure

Innovation ecosystems for sustainable development

Among the main issues we face today dynamics of changes and unpredictability of transformation trajectories should be definitely mentioned. As a result of even just these two our own lives are faster and working conditions are more and more demanding. From personal micro-level to socio-economic macro-level we can see human creativity and its innovative outcomes. And at all that levels different socio-economic systems obtain more and more self-organising potential. In addition, having much less material limits both intelligence and creativity are very promising in the context of sustainable development in times of our “information age” and “knowledge society”

Innovation ecosystems for sustainable development

Among the main issues we face today dynamics of changes and unpredictability of transformation trajectories should be definitely mentioned. As a result of even just these two our own lives are faster and working conditions are more and more demanding. From personal micro-level to socio-economic macro-level we can see human creativity and its innovative outcomes. And at all that levels different socio-economic systems obtain more and more self-organising potential. In addition, having much less material limits both intelligence and creativity are very promising in the context of sustainable development in times of our “information age” and “knowledge society”

Transmission problems for the Helmholtz equation for a rectilinear-circular lune

The question related to the construction of the solution of plane transmission problem for the Helmholtz equation in a rectilinear-circular lune is considered. An approach is proposed based on the method of partial domains and the principle of reflection for the solutions of the Helmholtz equation through the segment

Using of ions elective electrodes in medicine

Electrodes (from electrochemistry) – are a part of electrochemical system, that contains conductor and surrounding solution. Systems of two opposite electrodes can be used as chemical resources of electricity and as electrolyzer in case of direct current using

Integrative Medicine Pharmacotherapy for the Treatment of Depression

Overall Goals and Objectives: 1. Identify recent advances in integrative medical care and discuss their application to clinical practice. 2. Describe the latest data on complementary and alternative medical therapies that could improve patient outcomes. 3. Discuss core integrative medicine topics that patients frequently ask physicians about. Presentation: 49 minute

Self – requlation process of destruction of production secondary structure and abkasive wear

Досліджено саморегулювання процесів руйнування та утворення вторинних структур при абразивному зношуванні. Спільними для вторинних структур обох основних типів є їхня поверхнева локалізація, ультрадисперсна будова, здатність мінімізувати руйнування поверхневого шару й екранувати недопустимі процеси втоми, корозії зношування.In article lay out and question organize and demolish secondary structure what suitable for reduce to a minimum damage surface layer and brake inadmissible process drip ping, fatigue, corrosion, wear-and-tear. The article describes complex approaches of friction processes of machine tooling and its elements