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Computational Materials Chemistry: Methods and Applications

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 30 June 2024 | Viewed by 785

Special Issue Editor


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Guest Editor
Key Laboratory of Flexible Electronics (KLOFE) and Institute of Advanced Materials (IAM), Nanjing Tech University (NanjingTech), 30 South Puzhu Road, Nanjing 211816, China
Interests: OLED material; phosphorescent material; metal complex; DFT; molecular modeling

Special Issue Information

Dear Colleagues,

Computational materials chemistry plays a crucial role in accelerating new materials’ discovery and development by providing insights into material properties and behaviors through computational modeling and simulations. It helps guide experimental efforts to optimize material designs, and explore new materials with tailored functionalities, leading to advancements in various fields such as energy, electronics, and materials science. The methods used in computational materials chemistry need to be selected based on the system and properties, and molecular dynamics (MD) and quantum mechanics (QM) are commonly used methods in computational materials chemistry. In particular, density functional theory (DFT) is widely employed in computational materials chemistry due to its versatility and efficiency. In recent years, with the development of computer technology, machine learning methods have become promising tools that utilize large amounts of experimental and computational data to construct models and algorithms capable of predicting material properties, discovering new materials, and accelerating the materials’ design process. This Special Issue focuses on the methods and applications of computational materials chemistry, to comprehensive understanding and exploration for computational materials chemistry. We hope that this Special Issue inspires authors and readers and makes an important contribution to the field of computational materials chemistry.

Dr. Cong Zhang
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • molecular modeling
  • materials design
  • molecular dynamics (MD)
  • quantum mechanics (QM)
  • density functional theory (DFT)
  • machine learning

Published Papers (1 paper)

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Research

17 pages, 4380 KiB  
Article
Mechanistic Studies on Rhodium-Catalyzed Chemoselective Cycloaddition of Ene-Vinylidenecyclopropanes: Water-Assisted Proton Transfer
by Ziqi Yu, Min Shi and Yin Wei
Molecules 2024, 29(5), 1085; https://doi.org/10.3390/molecules29051085 - 29 Feb 2024
Cited by 1 | Viewed by 555
Abstract
Rhodium-catalyzed cycloaddition reactions are a powerful tool for the construction of polycyclic compounds. Combined experimental and DFT studies were used to investigate the temperature-controlled chemoselectivity of cationic rhodium-catalyzed intramolecular cycloaddition reactions of ene-vinylidenecyclopropanes. After a series of mechanistic studies, it was found that [...] Read more.
Rhodium-catalyzed cycloaddition reactions are a powerful tool for the construction of polycyclic compounds. Combined experimental and DFT studies were used to investigate the temperature-controlled chemoselectivity of cationic rhodium-catalyzed intramolecular cycloaddition reactions of ene-vinylidenecyclopropanes. After a series of mechanistic studies, it was found that trace amounts of water in the reaction system play an important role in generating the product with endo double bond located on a five-membered ring and revealed that trace amounts of water in the reaction system, including the rhodium catalyst, substrate and solvent, were sufficient to promote the formation of the product with endo double bond located on a five-membered ring, and additional water could not further accelerate the reaction. DFT calculation results show that the addition of water indeed significantly lowers the energy barrier of the proton transfer step, making the formation of the product with endo double bond located on a five-membered ring more likely to occur and confirming the rationality of water-assisted proton transfer occurring in the selective access to the product with endo double bond located on a five-membered ring. Full article
(This article belongs to the Special Issue Computational Materials Chemistry: Methods and Applications)
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