Crystallography meets DFT Quantum modelling.
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X-ray crystallography is the technique of using the diffraction of x-rays
by the electrons in a molecule to determine the positions of all the atoms
in t...
Post-hoc correction of generated representations
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The performance of generative models based on SMILES is much improved
compared to the early days when only 5-20% of the SMILES generated would be
conside...
dJ-DP4 and iJ-DP4: including coupling constants
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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...
The SmartIR Gallery
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Fig. 1: Thermal images in the Gallery Gallery is a tool within the SmartIR
app for users to manage their own thermal images, temperature graphs, and
othe...
New Input Generator Framework in Avogadro 2
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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...