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.
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Title : CO2-assisted dehydrogenation of propane to propene over Zn-BEA zeolites: Impact of acid–base characteristics on catalytic performance
Stanislaw Dzwigaj, Sorbonne University, France
Title : Saving the environment: Removing toxic catalysts from nanoparticle synthesis
Thomas J Webster, Interstellar Therapeutics, United States
Title : Use of iron nanomaterials for the treatment of emergent contaminants in water
Marta Litter, University of General San Martin, Argentina
Title : How to analyze the effectiveness of climate change policy
Dai Yeun Jeong, Asia Climate Change Education Center, Korea, Republic of
Title : Corrosion problems and solutions in the chemical and petrochemical industry
Alec Groysman, Technion (Israeli Institute of Technology), Israel
Title : Core state parameter monitoring of high-reliability smart energy storage systems
Shunli Wang, Smart Energy Storage Institute, China
Title : Transition metal mediated activation of carbon dioxide
Abul Kasem Fazlur Rahman, Oklahoma School of Science and Mathematics, United States
Title : Comparative study of sawdust and corn stover biomass: Evaluating the influence of reaction temperature on lignin depolymerization, sugar extraction, and reaction kinetics
Rajdeep Deka, Purdue University, United States
Title : Functional catalytic materials based on prussian blue analog-modified and bismuth vanadate to degradation of cyanide ions
Johan Andres Vargas Rueda, Metropolitan Autonomous University, Mexico
Title : Review of research topics for scaling-up of sonochemical reactors (Sono-reactors)
Orlando Elguera, D.Sc. with Major in Analytical and Inorganic Chemistry/BSc. with Major in Chemical Engineering, Peru