Can computational chemistry predicts properties of li-ion cathode?

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What the definition of "jump motion" in MD simulation ?

i found jump motion in the paper, but i dont know what the definiton and the function, can you help me to answer ?

31 December 2016 6,602 2 View

• What the possible Persistent Organic Pollutants and Heavy metals present in fluorspar, sediments, and water bodies around its mining area?

Approximate concentrations are require in compared with the WHO permissible limts

11 August 2024 2,723 1 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 View

How can I find access to heavy metal reference doses from the EPA and WHO websites?

Reference dose and Maximum acceptable concentrations HMs

03 August 2024 8,230 4 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

Is the zero-zero component of the metric tensor equal to 1 for accelerating reference frames?

Consider the case of negligible gravity but there is an accelerating reference frame. Its origin traces out a trajectory, or world line, seen in some inertial reference frame. The Lorentz metric...

24 July 2024 1,608 15 View

Is it possible to manufacture polypropylene sheets using a biaxial process?

I know that films and other low-thickness laminated products are produced using biaxial orientation, but is there something similar for sheets with a thickness of around 6 mm? Or are they...

21 July 2024 1,559 1 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View

I came across oscillations in a pressure profile for a pipeline flow along the axis of a cylinder, how do I prove that these are not numerical err?

In terms of CFD, we often analyze the stability of the error using Von-Neumann analysis, especially for FDM based problems. Should we follow the same approach for a compressible fluid flow using FVM ?

13 July 2024 6,296 5 View