Assistant Professor at @Princeton (Sum. 2024). Quantum-chemical engineer. Good vibes only. Lab: @RosenGroupPU
May 6, 2022 • 7 tweets • 2 min read
@nicolenicodes Some things that oftentimes (although not always...) work for me:
1) Get there early. Tech issues are the worst and anxiety-inducing, so sort those out well in advance if you can.
2) Become familiar with the presentation venue. Where will you stand? Is there room to move around as needed? Remove the element of surprise.
Oct 10, 2020 • 4 tweets • 2 min read
Twitter loves to bash B3LYP, so let's put that energy to good use. Any suggestions of a functional for TM thermochemistry/kinetics that is: 1. In ORCA/Gaussian (w/ support for opts & analytical freqs!) 2. Not a pain to converge the SCF 3. Decent for spin states, ideally #compchem
Currently, I feel like these requirements leave me with ωB97X-D as promising, although I know there are likely better options (e.g. ωB97M-V or ωB97X-V) if I didn't have the above constraints (especially #1). MN15 could be promising, but so many parameters make me a bit queasy...
Mar 6, 2020 • 4 tweets • 2 min read
#compchem folks: best programs for visually editing CIFs? Primary need is for adding molecules to a structure defined in a CIF (but also deleting/moving atoms, rotating atom groups, etc.). I am very dissatisfied with nearly every program I've tried the past several years. Ideas?
- VESTA is great for visualizing, and that's it.
- ASE is fine but really not very practical with regards to the GUI.
- @SAMSONConnect seems super promising but can't write CIFs currently.
- CrystalMaker is good for viewing, not editing.
- Materials Studio is way too pricey