If you are a scientist, odds are you should be reading the literature more.

It’s a truth well-established that interdisciplinary research is good, and we all should be doing more of it (e.g.

Recently, I’ve been working to assign the relative configuration of some tricky diastereomers, which has led me to do a bit of a deep dive into the world of computational NMR prediction.

Python is an easy language to write, but it’s also very slow.

Eric Gilliam, whose work on the history of MIT I highlighted before, has a nice piece looking at Irving Langmuir’s time at the General Electric Research Laboratory and how applied science can lead to advances in basic research.

When thinking about science, I find it helpful to divide computations into two categories: models and oracles.

—Richard Hamming What’s the difference between science and engineering? Five years ago, I would have said something along the lines of “engineers study known unknowns, scientists study unknown unknowns” (with apologies to Donald Rumsfeld), or made a distinction between expanding the frontiers of knowledge (science) and settling already-explored territory (engineering). These thoughts seem broadly consistent with what others think.

Every year, our group participates in a “Paper of the Year” competition, where we each nominate five papers and then duke it out in a multi-hour debate.

For almost all Hartree–Fock-based computational methods, including density-functional theory, the rate-limiting step is calculating electron–electron repulsion.

While looking over papers from the past year, one theme in particular stood out to me: meta-optimization, or optimizing how we optimize things.

Note: old versions of this post lacked a discussion of S _N 2. I've added an appendix which remedies this. In “The Rate-Limiting Span,” I discussed how thinking in terms of the span from ground state to transition state, rather than in terms of elementary steps, can help prevent conceptual errors. Today, I want to illustrate why this is important in the context of a little H/D KIE puzzle.