If we have XRD results of the synthesized materials and other characterizations (XPS, transient spectra, Raman spectra and Adsorption and fluorescence band shapes etc) results calculated from theoretical software like ORCA. Is it valid approach for research article publication or not? If valid, What is the impact of this approach? in comparison with experimental results.
Comparing experimental results with theoretical results helps to understand "the physics" that explains the phenomenon studied (electrical, optical, magnetic, ...) - validate the experimental results !! Experimental physicist who manages to interpret the results understands the phenomenon and if he manages to explain it theoretically it is better. Scientific journals with the best impact factor see potential in complete articles with an experimental part and theoretical explanation.
Best regards
Naseem Ahmad Khan
"In theory, theory and practice agree. In practice they do not" (Anon.)
I agree
"In theory, theory and practice agree. In practice they do not" (Anon.)"
But, many times theory and practice agree. Thus, new material with specific properties can be tailored - theory and practice complement each other
Carlos Ariel Samudio Pérez
I agree partially - every and each proposed theory should be based (or be able to explain) practical data obtained by careful experimentation. Thus any theory should be capable of testing predictions and proposing new ways forward.
Dear Dr. Alan,
I understand your point of view, but from my point of view - theories are not completely perfect as well as careful experimental investigations are not perfect!. Experimentally - from the materials chosen to make the samples to the methods of analysis, there are a percentage of error. In the same way, theoretical research of materials involving many bodies presents many challenges - the Hartree-Focks method, for example, requires great computational effort. Now DFT provides a certain computational facility, but there are also limitations, such as those related to choosing the type of potential acting in the structure, for example. I continue to think that a researcher must master both sides - theory and practice. It is a very interesting discution.
Best regards
Carlos
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