结构化学/Journal Chinese Journal of Structural ChemistryCSCD北大核心CSTPCDSCI
查看更多>>本刊是中国科学院主管，中国化学会、中国科学院福建物质结构研究所主办的学术性期刊。2006年改为纯英文版“Chinese Journal of Structural Chiemistry”。主要报道晶体学，量子化学，药物、材料和催化剂等领域物质性能与结构关系的文章。报道的内容涉及有机化学、无机化学、合成化学、结构化学、材料科学、药物化学、晶体学、理论化学等学科中的微观物质结构与性能关系的研究成果或阶段性成果。与此同时本刊也报道用谱学等物理方法解析物质结构、阐述物质结构与性能关系的论文。《结构化学》是中国自然科学核心期刊，中国科技论文引文数据库来源及统计源期刊。
查看更多>>摘要：Planar cations or anions can form stacks in crystals or solutions,where the surrounding or environment plays a decisive role as demonstrated in previous studies.However,it remains unclear whether these counterintuitive interactions possess any inherent stability or are thoroughly repulsive if the constraint of environment is removed.In this work,we explored the inherent stability of π-π stacking between closed-shell ions of like charges with prototypes derived from experimental studies.The inherent metastability was identified by the characteristic local minima and the transition states preventing their dissociation and verified by ab initio molecular dynamics(AIMD)simulations.The nature of involved interactions was deciphered with the energy decomposition approach based on the block-localized wavefunction method(BLW-ED).Like the conventional neutral π-π stacking interactions,electron correlation is the most attractive energy component.But it is overturned by the Coulombic repulsion between net charges for all modes of dimerization,resulting in the overall repulsive inter-cation or anion in-teractions.Contributions from van der Waals interactions were also observed in the reduced density gradient analysis.The origin of the metastability was elucidated by examining the contributions of individual physical factors to the well-depths.The inherent metastability originates from the electron correlation,which dramatically increases due to the enhanced overlap between ions from a transition state to its corresponding minimum.
查看更多>>摘要：A novel classification scheme for inorganic cluster compounds is presented based on the characteristics of their electronic structures.In the classification scheme,five distinct categories have been introduced,including Jellium clusters,Wadian clusters,electron-precise clusters,π-donor ligated metal-metal bonded clusters,and antiferro-magnetically coupled high-spin metal clusters.
查看更多>>摘要：Molecular dynamics simulation is a powerful tool in the study of polymeric systems.Among various simulation methods,coarse-grained(CG)model is particularly impactful because it effectively reduces the computational complexity and enables the simulation of large-scale polymer systems.In this review,we briefly summarize recent progresses in our group on the development of CG simulation methods,models,as well as in the software development.By compiling the CG models and various simulation methods,we have successfully developed a GPU-accelerated large-scale molecular simulation toolkit(GALAMOST),which provides an efficient platform for polymer simulations.We further developed the new-generation PyGAMD(Python GPU-Accelerated MD Software,website:http://pygamd.com/)software based on the Python platform,which makes the polymer simulation more powerful,flexible and user-friendly.In addition,some recent application cases in different polymer systems are also introduced.The aspiration of this review is to assist researchers in understanding the role of molecular simulations in the design and development of advanced polymer materials not only for academic researches,but also for possible industrial applications.
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