Another very large anomeric effect – with a twist.

In the earlier post on the topic of anomeric effects, I identified a number
of outliers associated with large differences in the lengths of two
carbonox...
Bayesian optimization of nanoporous materials

Aryan Deshwal, Cory M. Simon, and Janardhan Rao Doppa (2021)
Highlighted by Jan Jensen
Figure 5 from the paper. (c) the authors. Reproduced under the CCB...
Can machine learning regression extrapolate?

I recently developed a ML model to predict pIC50 values for molecules and
used it together with a genetic algorithm code to search for molecules with
lar...
Chemical shielding tensors

How do you visualise a tensor field? A 3x3 tensor as a function of the 3
spatial coordinates makes a 12dimensonal object. How do we visualise a
12dimen...
dJDP4 and iJDP4: including coupling constants

I have written quite a number of posts on using quantum mechanics
computations to predict NMR spectra that can aid in identifying chemical
structure. Perha...
Learning Computational Chemistry from Prof. Zipse

Professor Hendrik Zipse, Ludwig Maximilians UniversitätMünchen, has posted
a nice set of computational chemistry teaching resources on his research
group’...
New Input Generator Framework in Avogadro 2

Avogadro 1.x had quite a large number of input generators that came from
very humble beginnings. They were designed to be easy to write, and to give
a s...