Cubane (C8H8) and homocubane (C9H10) 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 […]
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.
QSA(P)R and Machine Learning methods rely on finding correlations between molecular properties of known values for a given set of molecules in order to predict the properties of another set of molecules closely related to the former.
It is my distinct pleasure to share the news of Gustavo “Gus” Mondragón obtaining his PhD degree in Theoretical Chemistry. Today he defended his thesis admirably, on his work related to excitonic transfer mechanisms between photosynthetic pigments;
My biggest pet peeve regarding the perception of experimental chemists about theoretical chemistry relates to the physical interpretation of orbitals. Every now and then there’s a serious claim about having atomic/molecular orbitals experimentally observed (read: Can Orbitals Be Directly Observed?
ChatGPT is a powerful language model developed by OpenAI that has the ability to generate human-like text. This model is trained on a vast amount of data and can be fine-tuned to perform a wide range of tasks, including computational chemistry. In this blog post, we will discuss the benefits and possibilities of using ChatGPT in computational chemistry.
The 20 th Mexican Meeting on Theoretical Physical Chemistry (RMFQT) just occurred last week and it was a special edition for various reasons: The fact this meeting has been organized for two decades speaks volumes about a thriving national scientific community; being the 20th anniversary, the comitee saw fit to hold it at the very same place where it first began, Cuernavaca, an idyllic warm town just an hour south of Mexico City.
To calculate what the bonding properties of a molecule are in a particular excited state we can run any population analysis following the root of interest. This straightforward procedure takes two consecutive calculations since you don’t necessarily know before hand which excited state is the one of interest.