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The article is poorly written but your comment is very clear. This looks totally fascinating. Is there some kind of introductory book you would recommend (gradu

by crocal 9y ago

The article is poorly written but your comment is very clear. This looks totally fascinating. Is there some kind of introductory book you would recommend (graduate level)? One burning question that I would like to ask you is if computational chemistry has ever predicted reactions that had not been discovered before? That would be more than awesome.

tomjakubowski 9y ago
Former/failed/flamed-out computational chemist right here. I can't give a recommendation, because I forgot which book I used way back when, but the answer depends somewhat on whether you're interested in "large" or "small" structures. Each will use different techniques. Molecular mechanics, which is interested in simulation of big biomolecules and the like, ignore quantum mechanical effects, or use a hybrid of quantum/classical mechanics, because the structures of interest are large enough the QM effects can be approximated away. Other subfields of computational chemistry use only QM, with some approximations to make the programs tractable.
curlcntr 9y ago
Quantum Chemistry, Ira N. Levine, is one of my favorites. Quite readable and covers all the basics.
sseagull 9y ago
Current computational chemist here (in QM). It depends on what specific areas you are looking at. Computational chemistry is, itself, a fairly large field with several subfields and specializations (as mentioned in a sibling). I can't think of a particular example for an unknown reaction being predicted first, then verified, but it wouldn't surprise me. However, there are cases of computations being used to guide experiment (who have to have an idea of where to look for something). Theory is generally used to explain, rather than predict. Ie, given a reaction, what is the most likely mechanism? Or helping explain the source of a particular property. With increases in computing power, databases, etc, we may see computational chemistry start to predict novel materials (via machine learning, for example).

by crocal 9y ago

tomjakubowski 9y ago

Former/failed/flamed-out computational chemist right here. I can't give a recommendation, because I forgot which book I used way back when, but the answer depends somewhat on whether you're interested in "large" or "small" structures. Each will use different techniques. Molecular mechanics, which is interested in simulation of big biomolecules and the like, ignore quantum mechanical effects, or use a hybrid of quantum/classical mechanics, because the structures of interest are large enough the QM effects can be approximated away. Other subfields of computational chemistry use only QM, with some approximations to make the programs tractable.

curlcntr 9y ago

Quantum Chemistry, Ira N. Levine, is one of my favorites. Quite readable and covers all the basics.

sseagull 9y ago

Current computational chemist here (in QM). It depends on what specific areas you are looking at. Computational chemistry is, itself, a fairly large field with several subfields and specializations (as mentioned in a sibling). I can't think of a particular example for an unknown reaction being predicted first, then verified, but it wouldn't surprise me. However, there are cases of computations being used to guide experiment (who have to have an idea of where to look for something). Theory is generally used to explain, rather than predict. Ie, given a reaction, what is the most likely mechanism? Or helping explain the source of a particular property. With increases in computing power, databases, etc, we may see computational chemistry start to predict novel materials (via machine learning, for example).