Nuclear magnetic resonance-guided Monte Carlo/molecular dynamics structure inference for amorphous solids
Kangren Kong, Zaiqiang Ma, Yu Yin, Zhaoming Liu, Ruikang Tang* Submit a Manuscript
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ArticleNuclear magnetic resonance-guided Monte Carlo/molecular dynamics structure inference for amorphous solidsKangren Kong1, Zaiqiang Ma1, Yu Yin, Zhaoming Liu, Ruikang Tang*
Chin. J. Struct. Chem., 2026, 45(3), 100773. DOI: 10.1016/j.cjsc.2025.100773
March 1, 2026
REDOR; Amorphous material; Molecular dynamics; Calcium carbonate; Calcium phosphate
ABSTRACT
We introduce a REDOR-guided MC/MD workflow that converts site-specific NMR dipolar distances and angles into chemically realistic atomistic models of amorphous solids, demonstrated on amorphous calcium carbonate/phosphate. -
ArticleEfficient uptake of Cs+ by a layered gallium oxalatophosphate with the clear insight into remediation mechanismWen Ma*, Tian-Yu Pan, Tian-Tian Lv, Yan-Ling Guo, Hai-Yan Sun, Rui-Ping Yang, Jun-Hao Tang, Ting-Hui Zhuang, Kai-Qiang Jing, Mei-Ling Feng*, Xiao-Ying Huang
Chin. J. Struct. Chem., 2026, 45(3), 100829. DOI: 10.1016/j.cjsc.2025.100829
March 1, 2026
Cesium removal; layered materials; oxalatophosphate; ion exchange; structural transformation
ABSTRACT
The efficient and selective capture of Cs+ ions is achieved by a gallium oxalatophosphonate and the capture mechanism is clearly “visualized” through single crystal structure analysis at the molecular level. -
ArticleLattice solvent-modulated multicolor photochromism in a donor-acceptor type iodoargentate hybridTanlai Yu*, Le Cen, Yaxin Cheng, Guoshuai Zhang, Dayi Guo, Lei Wu, Xufeng Yang, Zhiyu Zhang, Cuilin Yang, Huan Zhang, Wenjiao Li, Yunlong Fu*, Jiang Liu*, Yong Yan*
Chin. J. Struct. Chem., 2026, 45(3), 100830. DOI: 10.1016/j.cjsc.2025.100830
March 1, 2026
Multicolor Photochromism; Electron donor-acceptor system; Iodoargentate hybridt; Lattice solvent-modulated; Erasable printing
ABSTRACT
A novel electron donor-acceptor (EDA)-type haloargentate hybrid, [(2-Bz-pyH)(Ag5I6)]·MeCN, has been synthesized, which was found to display rare lattice solvent-modulated multicolor photochromic performance in the same EDA system. -
Engineering 2D/2D FeOOH/BiOCl S-scheme heterojunction toward efficient and stable tetracycline photodegradationWanxin Hu, Yan Shi, Junxia Yu, Haiyang Shi*, Yingping Huang, Ruiping Li*
Chin. J. Struct. Chem., 2026, 45(3), 100832. DOI: 10.1016/j.cjsc.2025.100832
March 1, 2026
S-scheme heterojunction; BiOCl; Photocatalysis; Charge separation; Structural stability
ABSTRACT
Engineering FeOOH/BiOCl S-scheme heterojunction photocatalyst exhibits excellent efficiencies of photocarrier separation and TC degradation, improving the structural stability and photocatalytic activity of BiOCl. -
ArticleEngineering π-delocalized network in fused-thiophene based polymers/g-C3N4 S-scheme heterojunctions for photocatalytic H2 evolutionWeixia Wang+, Yongji Zhang+, Fei Zhao, Libo Wang, Fanpeng Meng*, Shuchao Qin*, Jinsheng Zhao*
Chin. J. Struct. Chem., 2026, 45(3), 100833. DOI: 10.1016/j.cjsc.2025.100833
March 1, 2026
Conjugated porous polymers; Carbon nitride; S-scheme; Photocatalytic hydrogen evolution; Extended π-delocalized network
ABSTRACT
An all-polymer S-scheme heterojunction, engineered via π–π stacking, achieves a remarkable 287-fold enhancement in photocatalytic hydrogen evolution. -
ArticleEngineering S-coordinated Ru single-atoms in a porphyrinic metal-organic framework for CO2 photoreductionSihong Li+, Weiping Deng+, Qijie Mo, Haili Song, Chunying Chen*, Li Zhang*
Chin. J. Struct. Chem., 2026, 45(3), 100841. DOI: 10.1016/j.cjsc.2025.100841
March 1, 2026
CO2 reduction; Single-atom; Metal-organic frameworks; Prphyrin; Precise chemistry
ABSTRACT
Sulfur-coordinated Ru single atoms (RuS-SAs) were precisely anchored onto the Zr6O8 clusters of a zinc porphyrinic metal–organic framework (Zn-PCN-222). The resultant composite RuS-SAs@Zn-PCN-222 exhibited high performance in CO2 photoreduction to HCOOH, owing to the electronic contributions from both Zn-PCN-222 and –SH groups to the active center Ru-SAs. -
ArticleUltrastable sp2 carbon-conjugated porous organic cage for selective per-chlorate capture and fast lithium‑ion transportFenglei Qiu†, Xinting Zhang†, Fengquan Liu, Linfeng Liang*, Wenjing Wang, Kongzhao Su*, Daqiang Yuan*
Chin. J. Struct. Chem., 2026, 45(3), 100843. DOI: 10.1016/j.cjsc.2025.100843
March 1, 2026
Porous organic cage; Calix[4]resorcinarene; Perchlorate capture; Host-guest interaction; Lithium-ion transport
ABSTRACT
A new ultrastable sp2 carbon-conjugated calix[4]resorcinarene-based porous organic cage (POC) for capturing perchlorate (ClO4-) anions, along with its potential application in quasi-solid-state electrolyte (QSSE). -
ArticleREXCO3 (RE = La, Ce, Y; X = OH, F) with circular alignment of anionic motifs induced extraordinary nonlinear optical effectsFan Liu, Pifu Gong*, Zheshuai Lin, Lei Kang*
Chin. J. Struct. Chem., 2026, 45(3), 100844. DOI: 10.1016/j.cjsc.2025.100844
March 1, 2026
Nonlinear optics; Second-harmonic generation; Carbonate; Ultraviolet; First-principles calculation
ABSTRACT
In accordance with the conventional structure-property relationship, the enhancement of the nonlinear optical (NLO) response of carbonates is typically achieved by regulating the parallel alignment of (CO3) groups. In rare earth carbonate series compounds, synergistic interactions occur between the circular aligned (CO3) groups and rare earth polyhedra. The interactions create extraordinary second harmonic generation (SHG) effects through electronic anisotropy and structural anisotropy. -
ReviewOrganic π-conjugated units as versatile building blocks for high-performance birefringent crystalsZhiyong Bai, Sangen Zhao*, Kang Min Ok*, Junhua Luo*
Chin. J. Struct. Chem., 2026, 45(3), 100802. DOI: 10.1016/j.cjsc.2025.100802
March 1, 2026
ABSTRACT
Research into high-performance birefringent crystals with birefringence values greater than 0.3 has grown rapidly in recent years. This article highlights recent progress in the development of birefringent crystals derived from organic π-conjugated building blocks. -
ReviewCervical cancer imaging with organic small molecule NIR fluorophores: Design strategies and biomedical applicationsPachaiyappan Murugan*, Fang Yang, Loganathan Praburaman, Vijayapoopathi Singaravel, Meivelu Moovendhan, Chitrarasu Manikandan, Shi-Yong Liu*
Chin. J. Struct. Chem., 2026, 45(3), 100813. DOI: 10.1016/j.cjsc.2025.100813
March 1, 2026
Cervical cancer Targeted HeLa cell imaging; Organic small-molecule; NIR fluorescent probes I & II; Activatable fluorescent probes; Multimodal imaging; Dual-locked probes
ABSTRACT
In cervical cancer, rational molecular engineering of organic small molecules NIR fluorescent biomarkers enables tumor microenvironment-responsive imaging and theranostics. However, clinical translation necessitates the resolution of challenges related to stability, synthesis, specificity, and safety. -
ReviewFluorene chemistry as a design platform for polymeric HTLs: Substituent control and core linkages in perovskite photovoltaicsYujin Li, Paramaguru Ganesan*, Abd. Rashid bin Mohd Yusoff, Simonetta Orlandi, Peng Gao*
Chin. J. Struct. Chem., 2026, 45(3), 100828. DOI: 10.1016/j.cjsc.2025.100828
March 1, 2026
Fluorene polymers; Polymeric HTLs; Inverted PSCs; C9 substitution; In situ polymerisation; Anchoring groups
ABSTRACT
This review highlights how C9 substitution patterns and core linkages in fluorene-based polymeric HTLs govern interfacial chemistry, charge transport, and stability, providing a structure–performance roadmap for efficient inverted perovskite solar cells -
ReviewDinitrogen fixation on transition metal complexes with flexible axial bondingXue-Lu Ma*, Jun-Bo Lu, Yuan Zhang, Ya-Fei Jiang, Jun Li *
Chin. J. Struct. Chem., 2026, 45(3), 100831. DOI: 10.1016/j.cjsc.2025.100831
March 1, 2026
Dinitrogen fixation; Transition metal complexes; Axial supporting ligand; Orbital interaction; Electron reservoir
ABSTRACT
This perspective illustrates how hemilabile axial bonding in transition metal complexes functions as a dynamic electron reservoir, regulating metal oxidation states and facilitating efficient dinitrogen fixation, guiding future catalyst design. -
ReviewMetal-organic frameworks in perovskite solar cells: Harnessing structural diversity for enhanced photovoltaic performanceYuhao Xiong, Jian Zhang*, Yue Sun, Boyuan Hu, Wei Wang, Yuanyuan Yin, Debin Xia, Kaifeng Lin, Yulin Yang*, Evgeny Tretyakov
Chin. J. Struct. Chem., 2026, 45(3), 100842. DOI: 10.1016/j.cjsc.2025.100842
March 1, 2026
Metal-organic frameworks; Perovskite solar cells; Crystallization regulation; Defect passivation; Interface
ABSTRACT
This review systematically summarizes the applications of MOFs with tailored pores, frameworks, functional groups, composites, and derivatives in perovskite solar cells.
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