The "how to" of molecular modeling in education and research
Saturday, January 18, 2014
Why is the heat capacity a maximum at a phase transition?
Here is a video in which I use Molecular Workbench to illustrate why the heat capacity is a maximum at a phase transition. The videos are part of a series that I am working on.
Classifying PubMed Abstracts with LLMs
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I've just spent the Christmas playing with the OpenAI API, and I am
impressed at what is now possible. There are 38M PubMed Abstracts (*);
through judici...
Language
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Maybe I should not obsess about language but there are two things that
sometimes annoy me a bit 😉
- *spectrum/spectra*: It's one spectrum, but then ...
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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