The Berkeley Lectures on Energy


are coming, more details will appear here

Принципы компьютерного моделирования молекулярных систем. От алгоритмов к приложениям


The translation of our book Understanding molecular simulations in Russian appeared!. More info here

Cover of J Phys Chem C

We ended on the cover with our article "Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules"

June 13, 2013: Vol. 117, Iss. 23

Richard L. Martin, Li-Chiang Lin ‡, Kuldeep Jariwala §, Berend Smit ‡§, and Maciej Haranczyk

DOI: 10.1021/jp401920y

mar131 cover jpccck v117i023

Potential energy surface of methane in a hypothetical structural analogue of MOF-5. A database of hypothetical structural analogues of MOF-5, an archetypal metal–organic framework, was constructed by substituting the bridging ligand for various commercially available dicarboxylic acids. The database was characterized for geometric properties and methane adsorption performance. The material with the highest simulated gravimetric methane uptake at 35 bar is illustrated with its potential energy surface.

More details are here

© Berend Smit 2019