How to make crystal that is absorbing NO2 gas?

I want to make crystal structure that is absorbing NO2 gas. while absorbing NO2 gas, it will not interact with the crystal and the crystal structure also remains same. Please kindly suggest me how...

06 July 2016 634 3 View

Which is the better functional than PBE-GGA for structural optimization and elastic properties?

I am calculating elastic properties but the functional used (PBE-GGA) is not giving so close values. is there any other ex/corr functional other than PBE-GGA which gives better result for...

03 April 2016 1,653 5 View

How do I determine the degree of polymerization of PEG 400 based on NMR integration?

Hello, I am working on the photocatalytic degradation of PEG 400. I would like to know if it's possible to determine the degree on polymerization based on NMR integration, or by the MW of the...

02 March 2021 6,186 3 View

Do you know any MR image dataset?

I would like to research on MR images (0.5T and 3T). Can you please suggest some websites that I can download dataset including both 0.5T and 3T MR images? Thank you.

02 March 2021 7,735 3 View

In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein?

Hi In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein? I got this error in the add-ion stage: Fatal error "./ amber99sb-ildn-HHH.ff / force...

01 March 2021 8,747 4 View

What could be some reasons why unstimulated monocytes are getting activated?

Im doing PBMC isolation -> CD14+ enrichment using magnetic beads -> stimulation setup. My negative control is just cells in cRPMI but they seem to get activated over and over again.

28 February 2021 7,883 3 View

What is Flat Lens Antenna?

28 February 2021 5,433 3 View

How to include original NMR data in a manuscript?

hello. i am junior researcher. I received a comment from a reviewer that he could not find NMR data in my submitted paper. I had included the NMR graph with explanation and formula to calculate...

27 February 2021 734 4 View

Can impedance of antenna be less than 50 ohms?

I am simulating helix antenna in hfss, right now, giving excitation with 50 ohms port. When I see the results of Z parameter (real). It shows lower than 50 ohms. Do not understand, if it can be...

27 February 2021 4,218 7 View

How to include additional force field in GROMACS?

I have a cellulose model system that is best described by the GLYCAM06 force field according to the literature. However, the set of force fields included in the GROMACS package doesn't include the...

20 February 2021 3,309 3 View

If the electron is a wave, then what is its nature? Is it an electromagnetic wave?

If the electron is a wave, then what is its nature? Is it an electromagnetic wave? Thank you very much,

17 February 2021 9,024 4 View

I want to simulate a system containing protein and heavy metals; which force field is most reliable for this purpose?

The protein I want to simulate has multiple heavy metals. I wanted to know which force-field I should use with GROMACS to achieve this. Most importantly, do the latest updates in the force-field...

16 February 2021 2,420 1 View