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What are the types of bond orders? - Matter Modeling Stack Exchange Laplacian Bond Order This method is an extension of the QTAIM (Quantum Theory of Atoms In Molecules) concept of using the Laplacian of the electron density $\nabla^2\rho$ to characterize bonding Standard QTAIM just uses the value of $\nabla^2\rho$ at bond critical points (minimum electron density along the bond, max along orthogonal directions), but these values are unintuitive and often don
How may I estimate the bond energy of a molecule? Can I estimate the bond energy by running a single Gaussian calculation of the fragments at very long separation (say, 40 angstroms)? Or do I have to calculate each fragment without the other?
How to carry out BSSE correction in ORCA? 2 I'm working on a diatomic molecule and need to accurately describe its bond dissociation energy I plan to perform BSSE correction (Counterpoise or some other) for this molecule While Gaussian handles this in a single step, I'm struggling with how to carry out this correction in ORCA
Is it possible to do a Gaussian redundant scan with some fixed bonds? The last line indicates that the bond (B) between atoms 5 and 6 are scanned (S) with 20 steps of size -0 1 Angstrom In the image you posted in the question, the bond between 5 and 6 is long, so during the scan, the bond length would have to decrease which is why the step size is negative
Number of hydrogen bonds - Matter Modeling Stack Exchange I'm studying hydrogen bonds in a water system The commonly accepted parameters are: D-A distance = 3 5 Å and H-D-A angle = 30° To analyze the hydrogen bonds, I plotted the number of hydrogen bond
Lost atoms in LAMMPS - Matter Modeling Stack Exchange HI @Magic_Number, after running with more recorded timestep, I think the main reason is because the molecule pass through zlo and have atom deleted, as result, the bond connecting that atom is lost But I know having a fixed z boundary is possible to run because that's what I found from several lammps papers
Maximum bond length in Vesta - Matter Modeling Stack Exchange I need some cutoff radii to count bonds between different atoms in my system When a cif file is opened in Vesta, there are some default values of min and max bond lengths between two atomic speci