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A new database of transition metal reaction barrier heights - MOBH35 - is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann-1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange-correlation functionals, including the latest from the Martin, Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.7 kcal/mol), ωB97M-D3BJ (MAD 1.9 kcal/mol), ωB97X-V (MAD 2.0 kcal/mol) and revTPSS0-D4 (MAD 2.2 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals B2K-PLYP (MAD 1.7 kcal/mol) and revDOD-PBEP86-D4 (MAD 1.8 kcal/mol) also performed well but this has to be balanced by their increased computational cost.
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It has been suspected since the early days of the random-phase approximation (RPA) that corrections to RPA correlation energies result mostly from short-range correlation effects and are thus amenable...
Metal-induced layer-exchange growth of amorphous carbon (a-C) is a unique technique for fabricating high-quality, uniform multilayer graphene (MLG) directly on an insulating material. Here, we investi...
Fast I/Sm- and Br/Sm-exchanges take place when treating various aromatic or heterocyclic iodides and bromides with nBu2SmCl·4LiCl or nBu3Sm·5LiCl respectively. The resulting organosamarium reagents ...
We report the observation of electric-voltage induced insulator-metal phase transition in a ruthenate Mott insulator Ca3(Ru0.9Ti0.1)2O7. We show that the electric field effect dominates and leads to a...
Gas-phase bimolecular reactions of metal cations with water provide insights into intrinsic characteristics of hydrolysis. For the actinide dioxide cations, actinyl(V) AnO2+, melding of experiment and...
The Transition Navigator Trial (TNT) is a pragmatic randomized controlled trial evaluating the effectiveness of usual care plus a patient navigator service versus usual care plus newslette...
90 healthy female subjects with regular menstrual cycle ,their ages ranged from 19-25 years,their BMI ranged from 18-25 will be participated in this study. Formetric Raster Stereography w...
To determine if the subject metal reduction software helps to better visualize bone interphase and fusion reliability, and assess whether the appropriate procedural modification facilitate...
The investigators want to compare the efficacy of plasma exchange treatment with using two different citrates ( 4% and 15% ) as anticoagulants in plasma exchange treatment. The efficacy o...
This is a multi-center, randomized study to compare blood and urine cobalt, chromium, and titanium ion levels of a metal-on-metal articular bearing coupled with two different head sizes to...
The property of blood capillary ENDOTHELIUM that allows for the selective exchange of substances between the blood and surrounding tissues and through membranous barriers such as the BLOOD-AIR BARRIER; BLOOD-AQUEOUS BARRIER; BLOOD-BRAIN BARRIER; BLOOD-NERVE BARRIER; BLOOD-RETINAL BARRIER; and BLOOD-TESTIS BARRIER. Small lipid-soluble molecules such as carbon dioxide and oxygen move freely by diffusion. Water and water-soluble molecules cannot pass through the endothelial walls and are dependent on microscopic pores. These pores show narrow areas (TIGHT JUNCTIONS) which may limit large molecule movement.
The exchange of OXYGEN and CARBON DIOXIDE between alveolar air and pulmonary capillary blood that occurs across the BLOOD-AIR BARRIER.
Presentations of summary statements representing the majority agreement of physicians, scientists, and other professionals convening for the purpose of reaching a consensus--often with findings and recommendations--on a subject of interest. The Conference, consisting of participants representing the scientific and lay viewpoints, is a significant means of evaluating current medical thought and reflects the latest advances in research for the respective field being addressed.
The barrier between capillary blood and alveolar air comprising the alveolar EPITHELIUM and capillary ENDOTHELIUM with their adherent BASEMENT MEMBRANE and EPITHELIAL CELL cytoplasm. PULMONARY GAS EXCHANGE occurs across this membrane.
Exchange of substances between the maternal blood and the fetal blood at the PLACENTA via PLACENTAL CIRCULATION. The placental barrier excludes microbial or viral transmission.