Special Issue "State of the Art in Catalysis: From Computational Chemistry to Sustainability"
Deadline for manuscript submissions: closed (30 November 2022) | Viewed by 4234
Interests: multicatalysis; hydrogenation; green Chemistry; DFT calculations; organometallic chemistry
Special Issues, Collections and Topics in MDPI journals
This Special Issue aims to be a compendium of the theory and applications of the broad world of catalysis, including recent efforts that include sustainability and/or computational chemistry. Catalysis is an important actor in most processes in industry, but it must be focused on sustainability to reduce economic as well as environmental costs. There is a key addition, which is to mix computational chemistry with catalysis. Calculations have gone from being a complement to experiments to becoming as important as experiments, but predictive catalysis will guide computational chemistry as an indispensable advance in the future of chemistry, allowing for greener chemistry. This Special Issue aims to be a compendium of solutions in catalysis, moving from inorganic chemistry and organometallics to organic chemistry, but also with special emphasis on sustainable chemistry, especially if it is possible through the vision of computational chemistry to reduce experimental waste in experiments. This broad field of catalysis moves transversely from homogeneous to heterogeneous studies.
Dr. Albert Poater
Manuscript Submission Information
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- DFT calculations
- molecular dynamics
- reaction mechanism
- predictive catalysis
- reactivity index
- conceptual DFT
- heterogeneous catalysis
- homogeneous catalysis