Tags » Computational Chemistry

Paper review: pancake-bonded p-dimers: dispersion is not enough

A new challenge for DFT: pancake bond.

In a nut-shell:

The pancake bond is an intermolecular interaction between pi-radicals. Pancake bonding can be considered as a combination of van der Waals interaction and interaction between singly occupied molecular orbitals (SOMOs).

131 more words

WATOC 2017

Last week the WATOC congress in Munich was a lot of fun. Our poster on photosynthesis had a great turnout and got a lot of positive feedback as well as many thought provoking questions. 108 more words

Computational Chemistry

Examining surface premelting in colloidal particles

Article in Nature, Vol. 531, 24 March 2017, pp. 485, “Modes of surface premelting in colloidal crystals composed of attractive particles”

Summary of article: 63 more words


Watoc 2017, a negative review

Watoc 2017 is over, and I am exhausted. Tomorrow I have a long-haul flight back to my poor country. The conference is great, with many excellent talks. 331 more words

New Flow procedure for the preparation and reactions of organomagnessium reagents

JANSSEN S. A. and MSOC group have reported in Org. Let. a new procedure for the preparation of highly pure organomagnessium reagents on demand and the use in flow and/or batch.

Computational Chemistry

Playing with HF exchange in DFT

Let me get this straight, it’s a very bad idea to change the HF exchange in a functional, just in order to fit your expectation or the experimental results. 284 more words

Computational chemistry for investigating materials’ properties

Perspective article in Science, Vol. 354, Issue. 6309, pp. 180-181, “Making the most of materials computations”

Summary of article: Density functional theory (DFT) is the most popular… 184 more words

Interesting Scientific Articles