Hello everyone!! I just want to ask about the molecular orbital coefficient in gaussian 09?

I have run POP=Full for printing all the molecular orbital, in the output shows the molecular orbital coefficient for both the occupied and the virtual. In my case I am dealing with the...

02 March 2018 5,390 3 View

Wiberg Bond Index which one to take??

05 June 2017 6,316 3 View

How to find out the bond order through DFT...??

How to take out the bond order after calculating the NBO?? I have tried by keeping unrestricted and adding from BD and BD* from both the alpha spin and beta spin but still not matching with the...

02 March 2017 993 12 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Where can I find atmospheric measurement profiles (temperature, density, etc.) between 300-800 km altitude?

I am investigating thermospheric mass density profiles between 300-800 km altitude. I would like to compare the variability with other parameters, including temperature, electron content,...

01 March 2021 5,902 3 View

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View

How to search for crystal structure for material with atomic position labelled?

I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position...

23 February 2021 6,723 2 View

Is this the write procedure for acid digestion of soil for heavy metal analysis using AAS?

How to do acid digestion of soil sample with 3:1 aquaregia in an open vessel?

23 February 2021 3,053 7 View

How to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...

22 February 2021 380 5 View

Magnetismic Gravity in the universe?

MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...

21 February 2021 9,538 3 View

Has anyone succeeded in capturing uranium atoms in a fullerene structure?

Additional questions are: What are the encapsulating atoms? How difficult was the process and what rates were achieved? What factors most seriously affect the economics?

20 February 2021 3,134 5 View