How can I calculate metal ion affinity theoretically in organometalic complex?

I want to calculate Metal ion affinity in organometalic complex.I use Gaussian 09w software to calculate all other parameters of metal complex bio molecule.Now I am little bit confused how to...

05 June 2018 7,859 1 View

How to choose scaling factor for split basis sets in Gaussian 09w?

I have used two basis sets together.One is 6-31G+(d,p) and other one is Lanl2dz. NOw How can I choose the scaling factor in theoretical calculation?Need some suggestion to improve my work. I am...

03 April 2018 9,185 0 View

What is the basic mechanism of interaction of transition metals with biomolecules?

I want to know the structure formation of metal complex biomolecule

06 July 2017 2,087 1 View

Do anyone here can help us in the field of molecular docking?

We have synthesized various metal complexes with different environment around the metals. Now to see the application of synthesized complexes we need this study also. we are also interested in...

01 March 2021 1,899 2 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

Distribution of particles in metal matrix?

How would define the "good" and "poor" distribution of particles within the matrix. Is there a quantitative solution to assess the distribution of the particles, which then having denotation of...

28 February 2021 7,397 8 View

Which transition metal salt precursor is best for doping? Why?

I would like to synthesize a transition metal doped TiO2 via solgel method. Hence, I would like to know which metal salt precursor to choose among Chloride, Nitrate, and Sulphate. A clear...

27 February 2021 4,285 3 View

What software programs can directly simulate Additive Manufacturing Directed Energy Deposition (DED)?

I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....

24 February 2021 4,428 3 View

It is necessary to reflux the Schiff base and metal salts to obtain metal complex??

24 February 2021 9,166 3 View

How to calculate stress at the cross section of spherical particles within a matrix?

Hi all, I am currently working on some background calculations before I start a new project related to metal matrix particulate composites. I am trying to find a way to calculate the stress at...

19 February 2021 8,503 3 View

What is the detection limit of ED-XRF technique for transition metals in silicon ?

Hi everybody, please, can someone tell us if the transition metals (W, Fe, Ni, etc ...) in silicon destined for solar cell manufacturing can be detected by ED-XRF technique. Note that the...

18 February 2021 6,231 4 View

Ligands with 3,4,5-trihydroxyphenyl group?

Hi In the design of a bidentate ligand with imine group, is it okay to have a 3,4,5-trihydroxyphenyl group in the structure? In other words, does the 3,4,5-trihydroxyphenyl group compete with...

08 February 2021 4,977 7 View

Are there any thermochromic materials that reflect infrared light (~9000nm) at 10C and transmit infrared light at 25C?

So I know some metal-insulators (ex VO2) have thermochromic infrared-reflective properties, but most of these are insulators at low temperatures and conductive at high temperatures. Some...

07 February 2021 1,770 3 View