Unanswered Questions

8
votes
0answers
120 views

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 ...
8
votes
1answer
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 ...
7
votes
0answers
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 ...
7
votes
1answer
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 ...
6
votes
0answers
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. ...
6
votes
1answer
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 ...
6
votes
0answers
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 ...
5
votes
0answers
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 ...
5
votes
0answers
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 ...
5
votes
0answers
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 $\ce{-OH}$ ...
5
votes
0answers
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 ...
5
votes
0answers
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 ...
5
votes
0answers
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 ...
5
votes
0answers
53 views

When measuring avidity should you use the ligand concentration or the nanoparticle concentration?

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 ...
5
votes
1answer
105 views

Difference between non-thermal and thermal ionized gases

Why or when does non-thermal plasma become thermal? How do we know before hand if the ion temperature will differ from the electron temperature, on what parameters does it depend - where is the ...

15 30 50 per page