Preparing publication quality images from your calculations is essential. To pre-visualize images to get the best orientations of your molecule, DTK2.0 includes two options: a new GUI called DensToolKitViewer and DTKQDMol.

DensToolKit2 is a versatile open-source, cross-platform, suite of programs for analyzing electronic densities calculated from various sources and getting cool plots for some of the most popular scalar fields out there, such as electron densities, spin densities, visualizing critical points, or investigating complex topologies of noncovalent interactions, DensToolKit2 provides an integrated, script-friendly suite for analyzing electron densities

The Grignard addition is one of those reactions you learn during your first year of Organic chemistry and probably the last you forget when you become a computational chemist. It was Victor Grignard who became one of the earliest Nobel Laureate in Chemistry ever, and I know it took me a while to recognize it as an organometallic reaction. But the Grignard reaction is far from simple and its versatility keeps it as a rich source of study.

Computational chemistry is a field that thrives on innovation, precision, and the ability to tackle complex problems. With the rise of artificial intelligence (AI) and machine learning (ML), tools like DeepSeek are becoming indispensable for researchers and students alike.

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 (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 […]