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Advancing Interdisciplinary Science with Quantum/Molecular Mechanics (QM/MM) in Computational Chemistry

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: 20 November 2025 | Viewed by 1338

Special Issue Editor

Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 610054, China
Interests: density functional theory; superatom; catalytic reaction; electronic structure; actinide molecular science; nanocluster

Special Issue Information

Dear Colleagues,

The integration of quantum mechanics (QM) and molecular mechanics (MM) methods plays a pivotal role in advancing our understanding and capabilities across a diverse range of scientific arenas, including catalysis, nuclear science, and biomedical, cluster, and materials science. These computational techniques provide a detailed view of molecular interactions and transformations, facilitating precise predictions and innovations.

This Special Issue focuses on the latest advancements in QM and MM methodologies that address specific challenges and leverage opportunities within these critical fields. It seeks contributions that illustrate the following:

  • Catalysis: Atomic-level insights into catalytic mechanisms and the development of more efficient catalysts for industrial and environmental applications.
  • Nuclear Technology: Advanced modeling of nuclear materials and processes, contributing to safer and more efficient nuclear energy solutions.
  • Medical Research: Application of computational methods to drug discovery, protein–ligand interactions, and molecular diagnostics.
  • Cluster Science: Exploration of the properties and reactions of atomic and molecular clusters, providing insights into their stability, reactivity, and potential applications.
  • Materials Science: Detailed simulations of material properties at the molecular level, impacting areas such as nanotechnology, photonics, and electronic materials.

In addition to original research articles, we welcome review papers that discuss significant methodological innovations, such as the integration of machine learning with QM/MM methods, and their potential to transform research paradigms. This platform aims to highlight cutting-edge scientific research and encourage a multidisciplinary exchange of ideas and techniques that can propel further breakthroughs in these vital sectors.

Dr. Yang Gao
Guest Editor

Manuscript Submission Information

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Keywords

  • QM/MM
  • computational methods
  • electronic structure
  • f-electron systems
  • materials science
  • nanoclusters
  • nuclear medicine
  • computational catalysis
  • drug design
  • machine learning in computational chemistry

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Published Papers (1 paper)

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Research

15 pages, 4194 KiB  
Article
Encapsulating Proton Inside C60 Fullerene: A Density Functional Theory Study on the Electronic Properties of Cationic X+@C60 (X+ = H+, H3O+ and NH4+)
by Lei Zhao and Bo Wang
Int. J. Mol. Sci. 2024, 25(22), 12014; https://doi.org/10.3390/ijms252212014 - 8 Nov 2024
Viewed by 985
Abstract
Confining protons into an enclosed carbon cage is expected to give rise to unique electronic properties for both the inner proton and the outer cage. In this work, we systematically investigated the geometric and electronic structures of cationic X+@C60 (X [...] Read more.
Confining protons into an enclosed carbon cage is expected to give rise to unique electronic properties for both the inner proton and the outer cage. In this work, we systematically investigated the geometric and electronic structures of cationic X+@C60 (X+ = H+, H3O+, and NH4+), and their corresponding neutral species (X = H2O, NH3), by quantum chemical density functional theory calculations. We show that C60 can trap H2O, NH3, H3O+ and NH4+ at the cage center and only slightly influence their geometries. The single proton clings to the inner wall of C60, forming a C-H chemical bond. The encapsulated neutral species almost do not change the electronic structure of the C60, while the internal cations have obvious effects. The charge transfer effect from the inner species to the C60 cage was found for all X@C60 (X = H2O, NH3) (about 0.0 e), X+@C60 (X+ = H3O+, NH4+) (about 0.5 e) and H+@C60 (about 1.0 e) systems. Encapsulating different forms of protons also regulates the fundamental physico-chemical properties of the hollow C60, such as the HOMO-LUMO gaps, infrared spectra, and electrostatic potential, etc., which are discussed in detail. These findings provide a theoretical insight into protons’ applications, especially in energy. Full article
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