Iron shows +4 and +6 oxidation state but not +5. why?

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In plumed, is it possible to access the atoms index (for a given CV) in bias section?

How can we access the information on the atom indexes involved in a given collective variable. I can see that it is possible to access this information in colvar and analysis classes. But is it...

03 April 2019 7,259 2 View

In MD simulations, how to create buffering liquid–vapor interface at the top of the box with the help of a wall of purely repulsive particles?

1. What should be non-bonded interaction parameter for the atoms of the wall? 2. How to ensure its correctness? Thanks

10 November 2016 6,454 0 View

Reduction in speed while using ReaxFF forcefield on LAMMPS. Is there any specific reason for this?

I am simulating a system consist of ~2000 atoms. I have checked on different machines but the result is same. Any guidance will be helpful.

03 April 2016 2,272 6 View

How can I calculate triplet correlations using CUDA?

A simple GPU algorithm for finding triplet correlations accelerated on CUDA. Please follow the link.

04 May 2015 2,963 0 View

How to put distance constraint between two groups of atoms in LAMMPS package?

I have two groups of atom of moving particles. So how can I put the distance constraint, without making them rigid.

02 March 2015 5,744 0 View

What are the two oxidation states of sulphur in sodium thiosulphate?

Please explain with proper reasons... Thanks.

01 February 2015 6,758 7 View

How to draw a cone along a given vector?

please explain .

01 February 2015 6,067 0 View

How can I make a conical selection in vmd?

What are the general equations for a conic selection. I want information about the atoms present in a conic volume of given radius and height. Please explain.

01 February 2015 1,864 3 View

What are the two oxidation states of sulphur in sodium thiosulphate ?

In thiosulphate, two sulphurs have oxidation state of -2 and +6. (as per suggestions). Sulphur bonded to three oxygen is considered to have +6 (Sulphur A) and other sulphur has -2 (Sulphur B)....

01 February 2015 4,473 7 View

Why neighbour list is not building on GPU in LAMMPS ?

I am using Nvidia's K20x cards on my machine. I am facing some problems in using lammps gpu enabled version upto its full efficiency on GPU-node. The main role of the gpu is to save the time...

01 February 2015 3,795 1 View

Baseline drift in HPLC? What causes this?

Hello, Why do i see this baseline drift when i compare my blank (black) to the sample (blue)? Any suggestions as to why this happened? Thank you!

11 August 2024 3,770 4 View

What is the reason for current dropping in OER , LSV curve?

I tried four trials of the same Copper Phosphides sample in Alkaline medium ( 0.5M KOH) with Hg/HgO reference electrode and Pt as counter electrode. I used 0.001 V/s scan rate for first three...

10 August 2024 3,629 1 View

Basis set and input instruction to calculate HOMO and LUMO using Orca for Imidazolium based organic salts?

Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...

09 August 2024 5,444 7 View

What may be the reasons for failures of Tube toi Tube Sheet Joints in Boiler Drum ?

We have observed that tube to tube sheet joint leaked in our boiler and needs to overcome same by knowing the root cause.

08 August 2024 3,161 0 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

Could dyes amplify the spectrum of light to a specific wavelength?

I am interested to know the behavior of dyes toward light. Specifically, Blue dyes re-emit the spectrum, especially from the green zone (known as principal in LED lamps, and blue dyes are known...

05 August 2024 3,290 1 View

What is the problem with these tissue culture plants?

All plants are green but some of these plants becomes yellow. I did not found any reason. Please help me to find out the real problem.

01 August 2024 589 4 View

How to select target material for X-Ray generation?

Generally, the target material is Mo, Co, Cu, Fe, Cr, etc, so on what basis should we choose this material?

31 July 2024 5,824 0 View

Is the mentioned CV graph a valid one as this graph have only one peak prominent (reduction)?

I have used Prussian blue nanoparticles as a redox couple. The PBNPs have been made using only one salt precursor. Also, during scan rate studies, a small oxidation peak can be consistently found...

31 July 2024 9,697 0 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View