The "how to" of molecular modeling in education and research
Friday, December 27, 2013
MolCalc and the ideal gas enthalpy and entropy contributions
Here are two videos in which I introduce the enthalpy and entropy contributions for an ideal gas with two concrete examples illustrated using MolCalc. The videos are part of a series that I am working on.
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...
Negative singlet-triplet gaps
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A question that I was wondering about for a while: Are there molecules
where the first excited singlet state lies below the first triplet?
Apparently there...
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...
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