Crystal Explorer - Hirshfeld surfaces, interaction energies, Energy framework network analysis
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- เผยแพร่เมื่อ 11 ก.ย. 2024
- #crystalexplorertutorial #crystalexplorer #crystalexplorertraining #hirshfeldsurfaces
Crystal Explorer - step by step procedures for Hirshfeld surfaces, interaction energies, Energy framework network analysis
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Sir, your way of teaching is outstanding...atlast found an indian computational expert meeting all our needs...otherwise we used to see videos of experts outside
Thank you so much sir, you are a life saviour
Thank you sir for providing most valueable idea about hirshfeld .love from nepal❤❤❤❤❤
Excellent explanation, very helpfull Thank you Dr. Ravikumar Chandrasekaran
Thank you so much sir. Please make video on crystal structure description, how to analyse the molecular structure
Thank you! God bless you!
Thank you very much for this interresting explanation
Very helpful video. Thank you for this nice tutorial
Very useful tutorial, thank you sir
Dear sir please make video on how to prepare cif file so that we can use crystal explorer.
Your all videos are really very fruitful and thanks a lot. 🙏🙏👍👍
Thanks for the teaching.
Excellent information thank you very much sir,God bless you sir
Excellent
very easy to understand sir. God bless you. Release many videos like this. It will help many research scholars.
thank you so much sir you are a good man
Thank you Sir
Excellent explanation sir, thank you sir
Thank you so much, Sir very informative talk.
Great work sir 👍👍
Thank you! Cheers!
Great video..thank you
Excellent Video.....
Appreciated from Pak
Very interesting sir. Thankyou.
Thanku sir it is much useful
Sir, Your video is very helpful for my research. I have some queries. I have two polymorphic form of a organic compound. In the first polymorph, the assymetric unit contains 1 molecule, whereas in the next polymorph the assymmetric unit contains 2 molecules. My question is how to generate the Hirshfeld surface and calculate energy for the later polymorph?
Hi there. have u got the solution on your question?
Thank you sir for the video. Sir could you please tell how to calculate void spaces using this software
Thank you very much sir.
Thanks a ton sir.
Respected Sir, Please make a video on DFT calculation using Gaussian software for elecrgy storage system, such as electrode material, electrolyte, etc.
.
Sir. Good evening. Thanks sir. I got the answer for my doubts. Some problems are attained. Can you help me sir
Thanks for the clear demonstration, i have a problem with the crystalexplorer. The fingerprint was working well but suddenly it became disabled. can anyone help solving the problem, please??
Great work sir ..kindly keep me join in ur online workshops ...
Sure 👍
Can we calculate the void volume inside a molecule using the crystal explorer ?
Great Video, I have one problem when rum the explorer, when i want ot find the enrgy or the electron density, i encounter the follwoing error message: Ther is an error in the Tono stdout file, and no data has been loaded. The stdout file wil be shown for inspection ;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Thus one any one help me to resovle this issue, many thanks
thanks a lot sir...
Thank you sir, please make a video on Lattice energy calculation using PIXEL.
Please upload a video, how to calculate second and third order Hyperpolarizabilities. Thanks in advance.
Thank you a lot sir. But pink ia not in pair. Only one pink molecule is there. Can you just clarify that. Thank you again
SIR, WHEN I AM CALCULATING THE ENERGY IT IS NOT GOING BEYOND 12 PERCENT, what should I do/ or where is the problem
Thank you..
Hello, Dr. Chandrasekaran. I tried many times with a crystal structure with Fe and Co system, but every time the calculation terminated with the crash of the software. How to solve this problem? Any Idea
The fingerprint discuss the intermolecular or intermolecular attraction forces?
Sir can u tell me how to create cif file from CCDC website
thank you so much sir it's very useful. we can do for metal complexes also?
Hi Dr, I am interested in simulating the surface of cocrystal (composed of 2 molecules in a crystal lattice). I have tried to simulate the crystal surface of both molecules but resulted with error. Also tried the energy calculation resulted to only 1 atom. Could you help me on this matter. Thank you
Make a video to how to calculate ped in DFT
My Cif file is not opening, Is there anyone to guide me regarding the opening of Cif file in crystal explorer
thank very much your nice and helpful video. I have tried to calculating interaction energies via crystalExplorer 17.5 but energy calculation button is not working. kindly give me some useful suggestion. thanks and regards maroof ahmad khan
Thank you so much. Please make more videos on other free crystal software.
I will try my best
@@crkphy sir can we use gif or any other file extension despite of cif
Hello, after having listen to crystal Explorer, i have downloaded it from the official Web Page. But i can not open my cif file on this program. In the manual, it says that every crystalogphy instrument has a different cif format, so you should check your cif file from the CCDC's software. And then, i did it but this program can not still open it. The official site didnt even reply to my e mail. What can i do?. Any advice?
@@waryasb9240 no
Sir can you give detailed information about Mercury software as well ?
How can we add diffused functions to the basis sets?
Sir i need to calculate the surface energies forces like vander waal electrostatic and polar energies in a colloidal solution by molecular docking so can you please recommend me some docking software (need to calculate the interaction energies)
Sir could you write me about how I can open the CXP file to png or jpeg /view and present in publications.
Sir How can we calculate the Crystal Density of a new molecule using this software ?
Dear sir
is this work possible for Inorganic compounds like SnO2 and LaCoO3 (perovskite structure)?
Please help sir, Even after generating Hirschfeld surface the button for 2D surface is activated
how to run guusian output file into crystal explorer
Can you please explain how to study NLO property of materials using gaussian?
Sir we find out dft study to binary and ternary compound by gaussian
Hellow sir, I am struggling to find out hyperpolarizability tensor from Gaussian, kindly help me out.
sir how to calculate voids?
Sir. How to calculate enrichment ratio?
Homo and lumo energy from crystal explorer software?
Sir, I have installed C Explorer 17.5 in my PC. I followed all the steps you explained in the video but the energy calculation button is not seen. What may be reason, and how to fix it?. Please help.
May be you downloaded the crystal explorer version 3
Dear sir i am student of iit kharagpur, can you put a tutorial of caculation of adsorption energy using vasp, because it will be very helpful for my research work.
Sir, I am not able to calculate energy with gaussian in crystal explorer. I did all the adjustments that you mentioned
Then you have to check your cif file.
@@crkphy Actually, the software crashes during calculations. My laptop is in a working condition, but somehow this software doesn't work with it
Bouton D2is desactivate why
Sir, Really good informative video I need your email id for clarification reg tonto file
Thank you sir