注：气相和水相磷化铝（Al24P24）纳米笼上氟化氢（HF）的识别和传感：通过密度泛函理论计算的电子研究

IF 2.5 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2024-12-04 DOI:10.1007/s00894-024-06245-z

Ali Kareem Abbas, Suhair Mohammad Husein Kamona, Tiba Ghazuan, Furqan S. Hashim, Hiba Rafid Kamal, Hussein Najm Abed, Rahman S. Zabibah, Jianfu Wu

引用次数: 0

摘要

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Retraction Note: Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al24P24) nanocage in both gas and water phases: electronic study via density-functional theory computations

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.