The field of computational catalysis has survived in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst uniquely from the computer. While this goal has not been reached yet, the 21st Century has already seen key progressions in capturing the multiple composite phenomena that are critical to catalyst behavior under reaction situations.
Computational chemistry is a part of chemistry that employs computer simulation to support in solving chemical problems. It uses techniques of theoretical chemistry, incorporated into effective computer programs, to calculate the structures and attributes of molecules and solids.
Title : Distant binuclear vanadium V(II) cationic sites in zeolites and their reactivity
Jiri Dedecek, J Heyrovsky Institute of Physical Chemistry , Czech Republic
Title : Oxidation of methane to methanol over pairs of transition metal ions stabilized in the zeolite matrices
Jiri Dedecek, J Heyrovsky Institute of Physical Chemistry , Czech Republic
Title : The Concept and Implications of Low Carbon Green Growth
Dai Yeun Jeong, Asia Climate Change Education Center, Korea, Republic of
Title : Memory characteristics and diffusionless phase transformations in shape memory alloys
Osman Adiguzel, Firat University, Turkey
Title : The Fe PNP 15 H2O catalyst reduction catalytic test and its valorisation as acid catalyst to the methylal synthesis
Rabeharitsara Andry Tahina, GPCI-ESPA Antananarivo University, Madagascar