Computational Chemistry has the basic application in academic field. Years ago there was the idea that the application in industry could help a lot to design new products but it seems that this idea didn't work.
Nowadays, do you think if are there new possibilities? Do you think that a person with this acknowledgement may have value in the actual industry?
I can only speak for material sciences, but in my field, computational chemistry is an incredibly valuable tool and many of my colleagues are in fact trained theoretical chemists. Predicting the properties of new molecules helped by a calculation without doing actual syntheses (which is associates with a lot of waste, time, ressources and the propability that either the reactions do not work or - worst case!- the obtained product does that have the desired properties) is something that is often much better than mere "gut feeling". Especially in terms of optical/photophysical properties, there has been great progress.
I can only speak for material sciences, but in my field, computational chemistry is an incredibly valuable tool and many of my colleagues are in fact trained theoretical chemists. Predicting the properties of new molecules helped by a calculation without doing actual syntheses (which is associates with a lot of waste, time, ressources and the propability that either the reactions do not work or - worst case!- the obtained product does that have the desired properties) is something that is often much better than mere "gut feeling". Especially in terms of optical/photophysical properties, there has been great progress.
I don't know what is your source. It has been used to design new products with lots of success. As Daniel pointed out it has been used extensively in materials research, and is quite useful for pharmaceutical developments, and just about any chemical related industry. Of course you can use your programming/analytical skills for just about any industry if you would like a change.
It helps me a lot in predicting appropriate peptide sequences with desired properties instead of doing rigorous exp everytime. It is a valuable tool for research now-a-days.
Dear All:
I am looking to collect case studies of how computational chemistry (specifically QM) has been able to predict or refine/optimize chemical reactions, especially cases where experimental work has followed this theoretical work up to achieve higher yields or selectivity. Any references or descriptions would be much appreciated and I would use them to build an argument for QM. I would of course give references and credit and then I will share a report here.
A good example would be my own work where we were able to predict the existence of an isolable intermediate and then prove this with experiment and XRD:
Wu, Y.-L.; Jarowski, P. D.; Schweizer, W. B.; Diederich, F. "Mechanistic Investigation of the Formal [2+2] Cycloaddition-Cycloreversion Reaction between 4-(N,N-Dimethylamino)phenylacetylene and Arylated 1,1-Dicyanovinyl Derivatives to Form Intramolecular Charge-Transfer Chromophores." Chem. Eur. J. 2009, 16, 202-211.
However, I am looking for industry relevant examples. I would love to hear from the community about this and I think it would benefit everyone to have at hand such examples.
I also have a survey going that will help answer key questions about the interaction of comp chem and industry. Please fill it out:
https://www.surveymonkey.com/r/35QL9ZH
Best Regards,
Peter
Dear Peter,
I think this would help:
http://onlinelibrary.wiley.com/doi/10.1002/qua.24811/epdf
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