Hi,
How to calculate diffusion coefficient using ab-initio molecular dynamics (AIMD) in Quantum Espresso package? Any help will be highly appreciated.
When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...
03 March 2021 4,892 5 View
Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...
03 March 2021 6,193 1 View
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
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
Hello everyone. I have conducted the research on post harvest longevity of tomato crop using plastic packaging and different doses of chemicals as two different factors. The design of experiment I...
28 February 2021 8,189 3 View
The antimicrobial effect of local anesthetics has been known for more than 50 years, but it still seems to have an unclear mechanism of action. which bacteria? which concentration? etc etc. ....
27 February 2021 4,450 2 View
24 February 2021 5,378 1 View
In the PVD of TiN thin films (~100A), I've found the resistivity of the TiN films dropped from ~100 to 60um*cm with N2 flow increasing up to the metallic mode ending point; then the resistivity...
21 February 2021 1,864 2 View
Dear colleagues We are exploring possible data collection methods for environment and behavior research in the context of architectural environments. Have you conducted any Post Occupancy...
16 February 2021 2,575 4 View
To maintain the proper crop plan most of the times there is not enough time to make the field ready for the next crop. In this particular context , can bio-decompser be a solution? What about...
16 February 2021 7,068 24 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...
03 March 2021 5,978 5 View
Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...
02 March 2021 4,910 3 View
Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...
02 March 2021 4,569 4 View
Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...
02 March 2021 1,999 5 View