scholarly journals Cover Picture: Entropy Effects in Atom Distribution and Electrochemical Properties of AuxPt1−x/Pt(111) Surface Alloys / Substrate Registry in Disordered Layers of Large Molecules / Tuning Adsorption via Strain and Vertical Ligand Effects (ChemPhysChem 7/2

ChemPhysChem ◽  
2010 ◽  
Vol 11 (7) ◽  
pp. 1325-1325
Author(s):  
Andreas Bergbreiter ◽  
Otávio B. Alves ◽  
Harry E. Hoster ◽  
Thomas Waldmann ◽  
Robert Reichert ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Surface Alloys ◽  
Large Molecules ◽  
Ligand Effects ◽  
Entropy Effects

Entropy Effects in Atom Distribution and Electrochemical Properties of AuxPt1−x/Pt(111) Surface Alloys

ChemPhysChem ◽  
2010 ◽  
Vol 11 (7) ◽  
pp. 1505-1512 ◽  
Author(s):  
Andreas Bergbreiter ◽  
Otávio B. Alves ◽  
Harry E. Hoster
Keyword(s):  
Electrochemical Properties ◽  
Surface Alloys ◽  
Entropy Effects

Structure and electrochemical properties of (μ-O)2Mn2(iii,iii) and (μ-O)2Mn2(iii,iv) complexes supported by pyridine-, quinoline-, isoquinoline- and quinoxaline-based tetranitrogen ligands

2021 ◽  
Vol 50 (12) ◽  
pp. 4133-4144
Author(s):  
Yuji Mikata ◽  
Yasuko Kuroda ◽  
Kyoko Naito ◽  
Kana Murakami ◽  
Chihiro Yamamoto ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Structural Parameters ◽  
Redox Potentials ◽  
Systematic Comparison ◽  
Ligand Effects

A systematic comparison of a total of 14 complexes bearing a (μ-O)2Mn2 core with tetranitrogen ligands reveals small but solid relationships between structural parameters and redox potentials induced by ligand effects.

Ensemble and ligand effects on the acetylene adsorption on ordered PdxAg1−x/Pd(100) surface alloys investigated by periodic DFT study

2013 ◽  
Vol 15 (46) ◽  
pp. 20345 ◽  
Author(s):  
Qiang Li ◽  
Lijuan Song ◽  
Lihong Pan ◽  
Xinling Zhuang ◽  
Mingli Ling ◽  
...  
Keyword(s):  
Dft Study ◽  
Surface Alloys ◽  
Ligand Effects ◽  
Periodic Dft

The low-resolution 3D-structure of porin, a channel-forming protein in E. coliouter membranes

1983 ◽  
Vol 41 ◽  
pp. 440-441
Author(s):  
A. Engel ◽  
D.L. Dorset ◽  
A. Massalski ◽  
J.P. Rosenbusch
Keyword(s):  
Crystal Packing ◽  
3D Structure ◽  
Gram Negative Bacteria ◽  
Protein Ratio ◽  
Crystal Forms ◽  
Large Molecules ◽  
Functional Studies ◽  
Voltage Dependent ◽  
Planar Membranes ◽  
Hexagonal Arrays

Porins represent a group of channel forming proteins that facilitate diffusion of small solutes across the outer membrane of Gram-negative bacteria, while excluding large molecules (>650 Da). Planar membranes reconstituted from purified matrix porin (OmpF protein) trimers and phospholipids have allowed quantitative functional studies of the voltage-dependent channels and revealed concerted activation of triplets. Under the same reconstitution conditions but using high protein concentrations porin aggregated to 2D lattices suitable for electron microscopy and image processing. Depending on the lipid-to- protein ratio three different crystal packing arrangements were observed: a large (a = 93 Å) and a small (a = 79 Å) hexagonal and a rectangular (a = 79 Å b = 139 Å) form with p3 symmetry for the hexagonal arrays. In all crystal forms distinct stain filled triplet indentations could be seen and were found to be morphologically identical within a resolution of (22 Å). It is tempting to correlate stain triplets with triple channels, but the proof of this hypothesis requires an analysis of the structure in 3 dimensions.

HES 200/0.5 Is not HES 200/0.5

1995 ◽  
Vol 74 (06) ◽  
pp. 1452-1456 ◽  
Author(s):  
Johannes Treib ◽  
Anton Haass ◽  
Gerhard Pindur ◽  
Ulrich T Seyfert ◽  
Wolfgang Treib ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Hydroxyethyl Starch ◽  
Clinical Relevance ◽  
Dilution Effect ◽  
Repeated Administration ◽  
Plasma Viscosity ◽  
Degree Of Substitution ◽  
Pronounced Increase ◽  
Large Molecules ◽  
Mean Molecular Weight

SummaryThe plasma clearance of hydroxyethyl starch (HES) depends on the initial molecular weight and the degree of substitution. So far, little attention has been paid to the clinical relevance of the C2/C6 substitution ratio of hydroxyethyl starch.10 patients with cerebrovascular circulatory disturbance received hemodilution therapy for 10 days, consisting of 10% HES 200/0.5 (mean molecular weight 200 kD, degree of substitution 0.5) with a C2/C6 ratio of 13.4. A second group of 10 patients received a starch solution with identical initial molecular weight and degree of substitution but with a C2/C6 ratio of 5.7.After the administration of a single dose, no significant differences between the two groups were observed. After repeated administration, significant differences could be detected in hemorheology, coagulation and elimination (p<0.01). The larger C2/C6 ratio led to a higher intravascular mean molecular weight (95 vs. 84 kD), which in turn led to a higher increase in serum concentration during the therapy (14.7 vs.8.6 mg/ml). Hematocrit was lowered more (-30,5 vs. -23,5%) and plasma viscosity was increased more. There was also a more pronounced increase in partial thromboplastin time (+30% vs. +13%) and a factor of 2 larger decrease of factor VIII/von Willebrand factor-complex (p <0.01), which exceeded the dilution effect.The higher C2/C6 ratio of HES 200/0.5/13.4 slows down enzymatic degradation. After repeated administration of this starch, large molecules accumulate which are inefficiently degraded. The same effect has been observed after therapy with highly-substituted HES. This accumulation of large molecules leads to a beneficial longer lasting volume effect. The disadvantages include an increase in plasma viscosity and coagulation disturbances, which cannot be explained with the respective dilution effect alone. For these reasons, the C2/C6 ratio is of clinical relevance and should be included in the product labeling in the future.

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

Highly Luminescent 4-Pyridyl-Extended Dithieno[3,2-b:2′,3′-d]phospholes

2020 ◽  
Author(s):  
Thomas Baumgartner ◽  
Paul Demay-Drouhard
Keyword(s):  
Electrochemical Properties ◽  
Quantum Yields

The unexpectedly challenging synthesis of 4-pyridyl-extended dithienophospholes is reported. The optical and electrochemical properties of the phosphoryl-bridged species were studied experimentally and computationally, and their properties compared to their non-<i>P</i>-bridged congeners. The 4-pyridyl-extended dithieno-phospholes display quantitative luminescence quantum yields in solution.<br><br>

Highly Luminescent 4-Pyridyl-Extended Dithieno[3,2-b:2′,3′-d]phospholes

2020 ◽  
Author(s):  
Thomas Baumgartner ◽  
Paul Demay-Drouhard
Keyword(s):  
Electrochemical Properties ◽  
Quantum Yields

The unexpectedly challenging synthesis of 4-pyridyl-extended dithienophospholes is reported. The optical and electrochemical properties of the phosphoryl-bridged species were studied experimentally and computationally, and their properties compared to their non-<i>P</i>-bridged congeners. The 4-pyridyl-extended dithieno-phospholes display quantitative luminescence quantum yields in solution.<br><br>

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