9

B3LYP My suggestion for you in this case is to simply use the most common funcitonal for basic properties of molecules: B3LYP. I wrote in my answer here that B3LYP is still a decent functional overall, especially considering its relatively low cost for non-periodic systems (e.g. a pesticide molecule). The first figure in that answer is directly from the ...


8

A general rule of thumb: never trust results obtained with only one functional (or basis set). If two different functionals give you a similar result, then you can trust the results. If the predictions disagree by a lot, it might be that DFT does not work for your problem.


7

If you are talking about IR or Raman spectra, then B3LYP is essentially the best choice possible. But if you are talking about UV-Vis, and if the excited states of the pesticide contain significant charge transfer character, then you must use a range-separated hybrid functional (like wB97XD) or a double hybrid functional (like B2PLYP or PWPB95). Functionals ...


5

Just to provide an answer to this question, my conclusion after all this is that in general, there is unfortunately not a great answer. I likely put too many constraints on the question. As noted in "Thirty Years of DFT" from the Head-Gordon group, ωB97X-V and the more expensive ωB97M-V are both excellent options for many tasks but are not widely ...


3

An interesting, rather open-ended question. The fact that we don't really have a proper understanding of the mechanism that results in the taste, combined with the fact that taste is also different from individual to individual makes it borderline impossible to set up a good physical model for this question. However, this has never stopped cheminformaticians ...


3

The paper bellow can give you some insides. Using a Computer Tomography recording, they build a 3D model for computer simulation using FEM (Finite Element Method) and then do a 3D printing. The article: T. Vampola, J. Horáček, V. Radolf, J. G. Švec, and A. Laukkanen, Influence of nasal cavities on voice quality: Computer simulations and experiments, J. ...


2

Machine Learning There are several examples about how Machine Learning is been used in Quantum Chemistry. Here I bring two of them that are directly related with QM/MM calculations. L. Böselt, M. Thürlemann, and S. Riniker. Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems, (2021) DOI: 10.1021/acs.jctc.0c01112, PDF. ...


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