Special Issue "Theoretical Investigations of Reaction Mechanisms II"
Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 5840
Interests: computational chemistry; coordination chemistry; molecular catalysis; oxidation of hydrocarbons; activation of small molecules; reaction mechanism; chemical bond nature; cycloaddition; nitriles
Special Issues, Collections and Topics in MDPI journals
Special Issue in Molecules: Metal Mediated Activation of Small Molecules
Special Issue in Molecules: Theoretical Investigations of Reaction Mechanisms
Special Issue in Molecules: Metal-Induced Molecule Activation and Coupling Reactions
Special Issue in Molecules: Chemical Bonding: A Commemorative Special Issue Honoring Professor Linus Pauling
Special Issue in Molecules: Theoretical Investigations of Reaction Mechanisms II
Special Issue in Molecules: Mechanisms in Organometallic Catalysis
Special Issue in Catalysts: Basic Catalysis: Catalytic Functionalization of Alkanes
Molecular design, optimization of reaction conditions, and the planning of a chemical synthesis cannot be achieved without knowledge of reaction mechanisms and driving forces of chemical processes. Computational methods of quantum chemistry represent a powerful tool for the understanding of the reaction mechanisms and key factors governing chemical reactions. Such methods are indispensable for the interpretation and analysis of experimental results and provide invaluable information, complementary to the experimental data, about molecular systems and processes. Computational methods are extremely valuable for mechanistic studies of reactions proceeding via formation of short-lived intermediates that cannot be detected experimentally, being the only possibility to obtain information about intimate details of the chemical processes when experimental methods cannot help in the understanding of the reaction mechanisms. This is a second edition of the Special Issue on this topic. Previously unpublished manuscripts that report mechanistic studies of any organic, inorganic or organometallic reactions with help of computational methods or deal with understanding of the key factors and driving forces governing chemical processes are welcome for this Special Issue.
Dr. Maxim L. Kuznetsov
Manuscript Submission Information
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- reaction mechanism
- computational chemistry
- density functional theory
- ab initio
- quantum chemical calculations
- molecular design
- Theoretical Investigations of Reaction Mechanisms II in Molecules (9 articles)