Calculating reaction constants, in the correct physical way, requires accurate thermodynamic calculations involving solvation/desolvation energies at high levels of theory, because free energy deviations lower than 1 kcal/mol lead to reaction constant values off by an order of magnitude.

There are basically two kinds of electron correlation: static and dynamic.

I had the honor to be invited by Dr. Michael Rauch from Schrödinger Inc. to work one of their online courses for learning how to use Materials Science (MS) Maestro. From their various options, I chose the Surface Chemistry course because it was an opportunity to brush on my knowledge about calculations on extended phases, which aren’t precisely my bread and butter.

This new version of UVeh-Vis contains modifications of the graphical properties of the output plot: Font type, font size, legend style and widow size corrections.

One of the first things I remember learning about chemistry in middle school (back in the early nineteen nineties) was how to write the electronic configuration of atoms using a sort of arcane code of numbers and letters in a weird progression hard to be rationalized, if not for a diagonal scheme that showed the precise way to fill orbitals with electrons as you moved forward the other big diagram of chemistry, the Periodic Table.

Last week I wasn’t invited by CNN to participate in a webinar to talk about who might win this year‘s Nobel prize for Chemistry. Aside from addressing who our favorite candidates were we also talked about how polymathy seems to be a common thread in a creative job such as being a scientist. Listen to us talk about not-so-hidden talents, overlooked laureates, ancient interactions, and 3-D printed Nobel medals.

Cubane (C ₈ H ₈ ) and homocubane (C ₉ H ₁₀ ) are very strained molecules. Substitution of a carbon atom for a nitrogen one to reduce the tension in homocubane has been elusive until recently (Fahrenhorst-Jones et al. 2022). In contrast to cubane, substitution of C by N can occur at four different positions, so the obvious question is which one would be the most stable.

Undergraduate students in our lab shown in the picture above, Emanuel Contreras ( right ) and Humberto Estrada ( left ), just added a python-based code to our GitHub page, with which you can automatically plot UV-Vis spectra obtained from excited state calculations such as TD-DFT, CCSD, RAS, etc.

So you optimized your molecule, you found all real frequencies, you’re done! right? Well, maybe not. When molecules are well-behaved you probably can either use a restricted or an unrestricted method to find the optimized wavefunction and derive as many properties as you want from it; this occurs for most organic molecules and to some extent to main group elements with little to no radical character.

I kept getting this pesky error, with no apparent solution found online. It happened when copy-pasting coordinates from files in different platforms. I edited the input file many many times in Linux but only when I got to look at it in a Windows Notepad was that I saw the following lines: 6 0.000000000 0.000000000     -0.030561000 Where the “” symbols had to be removed by deleting every apparently empty space between coordinates.

My mind blew the day I learned about the existence of imaginary numbers. My high school teacher nonchalantly just brought them up as something that was invented to give an answer to what the square root of a negative number was. I imagine most students file that information under ‘ irrelevant things I will never use in real life. ‘ Complex numbers have many applications in many fields, mostly via Euler’s theorem.