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### Is there a general consensus on the causes of the $\alpha$-effect?

There have been various explanations posited for the $\alpha$-effect. It is currently in the list of unsolved problems in chemistry on Wikipedia, but, due to a lack of references to that effect, I'm ...
118 views

### What are the mechanisms for capture of As(III) and As(V) by magnetite from water?

Magnetite, $\ce{Fe3O4}$ is able to capture $\ce{As(III)}$ and $\ce{As(V)}$ from drinking water through the following mechanisms. Bidentate-binuclear complex Monodentate-binuclear complex ...
207 views

### What is Cβ (C-beta) deviation?

Molprobity and some other protein structure validation tools report a Cβ deviation statistic and offer plots for it (example below). Apparently if the Cβ is greater than 0.25 Å, some ...
438 views

### How are turbostratic graphite phases formed?

Turbostratic graphite is graphite in which there is quenched rotational disalignment between adjacent graphene sheets, i.e. one sheet is rotated with respect to its neighbor. I suppose this could be ...
353 views

### Stoichiometric defects in ionic crystal?

The stoichiometric defects (Schottky and Frenkel defects) in ionic crystals are formed due to irregularities in ionic arrangement all the while maintaining the stoichiometry and electric neutrality. ...
126 views

### Interpretation of Figure - biofunctionalization

In this paper on page 1985 they say: Fluorescence analysis confirmed that enhanced protein binding at higher electron dose depends only to a small extent on the slight increase in the lateral ...
82 views

### How can I update a map/mesh and coordinates in a PyMol session file?

I have a PyMol session file I was using to create my figures. It contains a protein and ligand broken into several groups of atoms with a fair bit of overlap. There are also a few meshes built from ...
125 views

### Is there an energy cost associated with flipping the spin of an electron?

THE STORY: A common example used to illustrate the limitations of restricted Hartree-Fock (RHF) theory is the H$_2$ dissociation energy ($D_e$) curves. RHF enforces electrons to be paired into spin ...
55 views

### rate determination by 1H NMR spectroscopy

Currently I investigate a reaction where a starting material A reacts with an excess of thiophenol B towards products C and D. As shown by recurrent TLC analysis of the reaction, the formation of D ...
46 views

### Proton transfer equilibrium in bisulphite adducts

In the addition of $\ce{NaHSO3}$ to aldehydes and methyl ketones (higher ketones do not respond well to this reaction), crystalline addition products are formed. An $\ce{-SO3H}$ and an $\ce{-OH}$ ...
95 views

### Is hybridization used in ab-initio valance bond calculation?

Many general chemistry textbooks introduced the concept "hybridization" to construct a symmetry-adapted VB-type wavefunction. In the textbooks, usually the minimal basis is used and without optimizing ...
66 views

### Is there any relationship between ultrasonication and temperature

In chemistry we use ultrasonication for cleaning vessels ,synthesis of chemical compounds (sonochemistry) etc.I know that during ultrasonication high temperature and pressure is formed "locally".But I ...
56 views

### How should I modify my molecular dynamics simulation so that known chemical reactions can be modelled?

I have written some molecular dynamics code that I want to use to model known chemical reactions. By known I mean that it has been observed in a lab that $\ce{A +B->C}$. I am not interested in ...
Looking at avidity between a ligand-receptor, you're looking at an enhancement of the $K_d$ compared to a lone ligand. Is it more appropriate to compare the $K_d$ using the concentration of the ...