Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00056K, Paper

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Frank Neese
TBC
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D3FD00179B, Paper

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Michael E. Ritter, Simone Alexis DeSouza, Hannah Marie Ogden, Tara J Michael, Amy S Mullin
Collisions of optically centrifuged CO₂ molecules with J=244-282 (E_rot =22,800-30,300 cm^-1) are investigated with high-resolution transient IR absorption spectroscopy to reveal collisional and orientational phenomena of molecules with hyper-thermal rotational...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00029C, Paper

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Jake Seymour, Ekaterina Gousseva, Frances Towers Tompkins, Lewis Parker, Najaat Alblewi, Coby James Clarke, Shusaku Hayama, Robert Palgrave, Roger Bennett, Richard Paul Matthews, Kevin R. J. Lovelock
Using a combination of liquid-phase experimental X-ray spectroscopy experiments and small-scale calculations we have gained new insights into the speciation of halozincate anions in ionic liquids (ILs). Both core and...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00071D, Paper

Yubing Qian, Xiang Li, Ji Chen
Accurate ab initio calculations of real solids are of fundamental importance in fields such as chemistry, phases and materials science. Recently, variational Monte Carlo (VMC) based on neural network wavefunction...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00059E, Paper

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Damiano Aliverti-Piuri, Kaustav Chatterjee, Lexin Ding, Ke Liao, Julia Liebert, Christian Schilling
It is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For this, we first translate quantum information concepts...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00013G, Paper

Pattarawan Intasian, Chalermroj Sutthaphirom, Oliver Bodeit , Duangthip Trisrivirat, Ninlapan Kimprasoot, Juthamas Jaroensuk, Barbara Bakker, Edda Klipp, Pimchai Chaiyen
A scarcity of cofactors, necessary metabolites or substrates for in vivo enzymatic reactions are among the major barriers of product synthesis in metabolically engineered cells. This work compares our recently...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00063C, Paper

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Hyunsoo Park, Anthony Onwuli , Keith Butler, Aron Walsh
The combination of elements from the Periodic Table defines a vast chemical space. Only a small fraction of these combinations yields materials that occur naturally or are accessible synthetically. Here,...
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02030H, Research Article

Chen Zhang, Gao Xu, Qifeng Liang, Li Liang, Zebo Fang, Rong Wu, Shunhang Wei, Lei Wang, Xiaoxiang Xu
ZnIn₂S₄ nanosheets with tunable concentration of dual vacancies were prepared. Introducing dual vacancies effectively promotes photocarrier separation, facilitates O₂ adsorption, and inhibits H₂O₂ decomposition by increasing hydrophilicity.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02264E, Research Article

Xiaoqiang Li, Guangguang Guan, Siyi Tong, Xin Chen, Kaiyin Zhang, Jun Xiang
It is highly desirable but challenging to design multi-functional materials for energy storage and electromagnetic (EM) wave absorption.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02126F, Research Article

Changhao Wang, Jiaxi Hao, Longxiao Duan, Jianfan Zhang, Wenfeng Yue, Zhenhao Fan, Dandan Han, Raz Muhammad, Fanxu Meng, Dawei Wang
A composition and structure optimization strategy combined with a two-step sintering (TSS) process is proposed to design and fabricate (1−x)Ba_0.85Ca_0.15Zr_0.1Ti_0.9O₃−xBi(Mg_1/2Sn_1/2)O₃ (BCZT-BMSx-TSS) lead-free ceramics.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01952K, Research Article

Hongdao Li, Chaoyi Jin, Jing Han, Jianke Tang, Xiaofeng Han, Zhenjun Song
Nitronyl nitroxide in Ln(III) multi-spin clusters has been utilized for realizing the regulation of NIR-II photothermal conversion and magnetic dynamics.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02194K, Research Article

Jia-Wei Li, Wenke Dong, Yanjie Liu, Yuhan Li, Lu-Yuan Qiao, Guang-Lu Liu, Hui Zhang, Chunjie Wang, Hui-Li Zheng, Jian-Qiang Zhao
Waterproof 0D hybrid Zn halide with highly efficient blue emission and third-order nonlinear optical response was constructed by the microregulating of π–π interactions, offering new insights for designing stable multifunctional halide materials.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02008A, Research Article

Tong Li, Jiaheng Qin, Xueyao Zhang, Xiaoqi Tang, Mingzhe Lv, Weiwen Mao, Linkun Dong, Tongtong Fan, Yu Long, Jiantai Ma
Sulfoxides, a class of pharmaceuticals and fine chemicals of significant importance, are readily peroxidized to sulfones in the H₂O₂ system.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01856G, Research Article

Yunli Wang, Rizhao Zhang, Jin-Peng Xue, Yuqiao Chai, Bao Li, Jia Li
This study presents a stable Ni₇-cluster MOF with enhanced adsorption through pore microenvironment tuning. Two types of guest-free frameworks achieve C₂H₂/C₂H₄ separation, providing deep insights into separation mechanisms.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01635A, Review Article

Yixuan Li, Xu Gao, Yuxin Li
As global resources become scarce and environmental issues become increasingly severe, developing photocatalytic technology for efficiently and cleanly degrading pollutants has become a research trend.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02072C, Research Article

Xin Zhao, Yajun Zhao, Yuan-Peng Li, Pengbo Lyu, Chunying Chen, Zong-Wen Mo, Chao Peng, Jiewei Liu, Li Zhang
A new approach was reported for regulating the charge transfer mechanism in a pyrene-based MOF composite, transitioning from a type-II to a Z-scheme configuration.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02407A, Research Article

Xihui Shan, Xulong Lv, Dongxun Chen, Yi Zhang, Lixin Ning, Yanjie Liang
Intense NB-UVB emission at 312 nm and super-long persistent luminescence for >100 h have been realized in a LiCaPO₄:Gd³⁺ phosphor after ceasing X-ray excitation, accompanied by a remarkable white-to-brown photochromism phenomenon.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02096K, Research Article

Xiao-Jie Liu, Long-Xue Guo, Wei Xu, Ya-Wen Wang, Yuan-Hang Tian, Li-Xing Zhao, Xiao-Yu Li, Jin-Hua Li, Guo-Ming Wang
By using a macrocyclic H₄BTC4A-SO₂ ligand, we successfully synthesized three Al₄ clusters with different solvents, which exhibit different potentials to expose metal active sites for the catalytic reaction. of cycloaddition of carbon dioxide.
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Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02385D, Review Article

Jiayu Li, Ertai Na, Xudong Liang, Qihua Liang, Meihong Fan, Hui Chen, Guodong Li, Xiaoxin Zou
With the development of science and technology, the demand for reliable and efficient gas sensors in various applications, ranging from environmental monitoring to industrial safety, is increasing. In particular, MOS...
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Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02258K, Research Article

Anna A Mukhacheva, Vadim V. Yanshole, Mikhail V. Il’in, Alexander S. Novikov, Dmitrii Bolotin, Maksim Nailyevich Sokolov, Pavel A Abramov
The interactions of triple σ-(QIV)-hole donating chalconium cations ([Q(bPh)R]+, when Q = S, Se, Te) with nucleophilic beta-octamolybdate ([β-Mo8O26]4–) results in supramolecular association. The main focus of such assembling is...
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02572E, Research Article

Fang Xu, Jialin Zheng, Dai-Huo Liu, Ao Wang, Zhenjiang Li, Chunyan Xu, Mengqin Song, Beinuo Zhang, Zhengyu Bai, Zhongwei Chen
The prepared of τ-MnO₂–Mg₂(OH)₃Cl·4H₂O heterostructure cathode material enhances Zn-ion diffusion, increases the proportion of Mn(IV) and suppresses structural instability, thereby improving the cycling stability of τ-MnO₂.
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Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02566K, Research Article

Dalma Gál, Daniel Buzsaki, Balázs Szathmári, Tamas Holczbauer, Antal Udvardy, Júlia Kertész Szilágyiné, Denis Kargin, Clemens Bruhn, Rudolf Pietschnig, Zsolt Kelemen
The special C-C bond in the icosahedral closo-dicarbadodecaboranes and its high plasticity have been highlighted several times, which is reflected in the ease of tuning the C-C bond distance with...
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02261K, Research Article

Jing-Xuan Sun, Ting-Ting Zou, Yi-Chun Zhang, Yu-Li Liu, Li Dang, Shun-Ze Zhan, Hong Cai, Dan Li
Two polar and tropical coordinated decanuclear regioisomeric cuprofullerenes with Cu^I atoms coordinating on CC bonds of the two polar zones around pentagons and the tropical zone of the equator have been successfully assembled, respectively.
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Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02225D, Research Article

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  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Xiangdi Zeng, Zi Wang, Meng He, Wanpeng Lu, Wenyuan Huang, Bing An, Jiangnan Li, Li Mufan, Ben Spencer, Sarah Day, Floriana Tuna, Eric J L McInnes, Martin Schroder, Sihai Yang
Phenylacetylene is a detrimental impurity in the polymerisation of styrene, capable of poisoning catalysts even at ppm levels and significantly degrading the quality of polystyrene. The semi-hydrogenation of phenylacetylene to...
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Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02070G, Research Article

Bei An, Xiaoqian Li, Yuan Lin, Fanfan Shang, Huijie He, Hairui Cai, Xiaoxiao Zeng, Weitong Wang, Shengchun Yang, Bin Wang
Oxygen evolution reaction (OER) plays a crucial role as the anode reaction of electrolytic water in various applications. To date, it is still a great challenge to develop highly active...
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02245A, Research Article

Qiao Xia, Xingxing Jiang, Lu Qi, Chao Wu, Zheshuai Lin, Zhipeng Huang, Mark G. Humphrey, Kazuyuki Tatsumi, Chi Zhang
A noncentrosymmetric phosphate (C₃H₅N₂)(H₂PO₄) with pseudo 2D intercalated layers, which exhibits large birefringence and wide band gap, was successfully synthesized by simultaneously introducing the planar and tetrahedral motifs.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02314E, Research Article

Xinwen Dou, Mingyue Liu, Tian Cao, Chan Wang, Yingjie Zhang, Yuhang Jia, Qiang Ju, Zhenlan Fang
Effects of four kinds of post-treatment strategies on the structures, morphologies, and electrochemical behaviors of MOF derivatives are systematically investigated for the first time.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02507E, Research Article

Lin Geng, Di Wang, Ran-Qi Chen, San-Tai Wang, Chan Zheng, Wei-Hui Fang, Jian Zhang
This study achieved structural modulation from 0D aluminum rings to 2D MOF via a coordination-driven self-assembly strategy. Notably, the exfoliated nanosheets showed enhanced NLO properties, highlighting their potential in optical applications.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02182G, Research Article

Haiyan He, Yue Lan, Jinlong Qin, Quanguo Jiang, Lu Yang, Jian Zhang, Huajie Huang
An in situ soft-chemistry approach is adopted for fabricating 3D porous rhodium–copper alloy nanoflowers stereoassembled on ultrathin Ti₃C₂T_x lamellas, which are able to serve as highly-efficient electrocatalysts toward alkaline methanol oxidation.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01947D, Research Article

Hyeonggeun Choi, Seunghwan Jo, Ki Hoon Shin, HeeYoung Lim, Liting Zhang, Keon Beom Lee, Young-Woo Lee, Jung Inn Sohn
A charge valence state and surface-electronegativity-modulated NiMoCuCo composite is proposed as an active and durable alkaline hydrogen evolution reaction electrocatalyst with moderated hydroxide adsorption energy.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01996B, Research Article

Alexander V. Artem'ev, Maxim I. Rogovoy, Ilia M. Odud, Maria P. Davydova, Marianna I. Rakhmanova, Pavel A. Petrov, Valery K. Brel, Oleg I. Artushin, Konstantin A. Brylev, Denis G. Samsonenko, Alexey S. Berezin, Dmitry E. Gorbunov, Nina P. Gritsan
Tetraphosphine-carbene Cu(I), Ag(I) and Au(I) complexes, synthesized via a symmetry-based design strategy, exhibit cyan to yellow TADF with excellent quantum yields (58–89%) and reduced lifetimes.
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Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02311K, Research Article

Jingyi Ma, Zhihan Chang, Xue Xi, Juju Liang, Yuchun Lin, Yaling Zhu, Xiuli Wang
Electrocatalytic water cracking for hydrogen evolution has drawn the concern from researchers owing to its high efficiency. Polymolybdate has excellent redox behaviors and O-rich surface, becoming attractive electrocatalytic materials. In...
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Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02230K, Research Article

Yifei Li, Senyao Meng, Ping Wang, Miao He, Jiasai Yao, Cheng Yang, Fangzhou Mo, Jiang Li, Zhenxing Li
The crystal facet of CeO2 is crucial in governing the catalytic performance. However, studies on the relationship between the photocatalytic oxidation performance of CeO2 and its crystal facets are scarce....
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Inorg. Chem. Front., 2024, 11,7793-7802
DOI: 10.1039/D4QI00970C, Research Article

Xin Xu, Zhongyi Wang, Qingkun Kong, Siping Liu, Ruiling Zhang, Xiaojing Liu, Keli Han
Metastable 1D β-Cs₃Cu₂Br₅ synthesized by rapid cooling could be stabilized by Ag⁺. Ag-alloyed samples exhibit tunable emission from blue-greenish to yellow, which is attributed to different degrees of lattice distortion regulated by Ag⁺.
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Inorg. Chem. Front., 2024, 11,7872-7885
DOI: 10.1039/D4QI01874E, Research Article

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Gaia Urciuoli, Francesco Zaccaria, Cristiano Zuccaccia, Roberta Cipullo, Peter H. M. Budzelaar, Leonardo Tensi, Antonio Vittoria, Christian Ehm, Alceo Macchioni, Vincenzo Busico
The stability and reactivity of {[iBu₂(L)Al]₂(μ-H)}⁺[B(C₆F₅)₄]⁻ (AlHAl), recently identified as a promising cocatalyst for olefin polymerization, can be modulated by varying the structure of the neutral N-donor (L).
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Inorg. Chem. Front., 2024, 11,7886-7897
DOI: 10.1039/D4QI02020K, Research Article

Zhiyuan Liu, Qixuan Xiang, Hao Zhang, Xianglong Zhang, Huijun Tan, Yaping Zhao
Complete conversion of MgCo₂O₄ with excellent electrochemical performance has been successfully achieved.
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Inorg. Chem. Front., 2024, 11,7991-8002
DOI: 10.1039/D4QI01976H, Research Article

Linjian Zhan, Junyi Zhang, Boyuan Ning, Yunhui He, Guangcan Xiao, Zhixin Chen, Fang-Xing Xiao
Ag₂₅(SR)₁₈ nanocluster is utilized to couple with transition metal chalcogenides for constructing TMC/Ag₂₅(SR)₁₈ heterostructures, which demonstrate boosted photoactivities toward selective organic transformation and heavy metal reduction.
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Inorg. Chem. Front., 2024, 11,7930-7935
DOI: 10.1039/D4QI01965B, Research Article

Dipanwita Palit, Debasish Manna
TET enzymes play a key role in epigenetic regulation by oxidizing 5-methylcytosine, impacting gene expression and DNA methylation. Here, we report a chemical model of the TET enzyme which selectively and catalytically oxidize 5-hydroxymethylcytosine.
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Inorg. Chem. Front., 2024, 11,8003-8015
DOI: 10.1039/D4QI02005G, Research Article

Jiawei Liu, Xin Liu, Chunhui Dai, Chao Zeng, Sajjad Ali, Mohamed Bououdina, Yushuai Jia
Bi₂MoO₆ catalysts doped by monovalence Cu with self-adapting O vacancies (Ov) are prepared. The optimal Bi₂MoO₆–10% Cu exhibits an outstanding CO evolution rate of 11.40 μmol g⁻¹ h⁻¹, about 6 times higher than that of Bi₂MoO₆ (1.94 μmol g⁻¹ h⁻¹).
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Inorg. Chem. Front., 2024, 11,8016-8024
DOI: 10.1039/D4QI01661K, Research Article

Yan Li, Fei Zhang, Miaomiao Wu, Yong Guo, Yuanyuan Liang, Reyihanguli Ababaikeri, Luyang Wang, Qiao Liu, Xingchao Wang
δ-MnO₂ anchored in N-doped carbon fibers, derived from coal, was prepared using an electrospinning method, demonstrating enhanced performance in AZIBs.
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Inorg. Chem. Front., 2024, 11,7910-7920
DOI: 10.1039/D4QI01808G, Research Article

Xinxuan Yang, Lexin Wang, Meihan Liu, Jiahui Jin, Lili Yang, Lin Fan, Maobin Wei, Huilian Liu, Haoran Chen, Jinghai Yang, Yulei Chang, Fengyou Wang
A reconstruction strategy is designed to manipulate the surface microstructure of a CBD SnO₂ ETL, yielding PSCs with a high PCE >24%.
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Inorg. Chem. Front., 2024, 11,8130-8138
DOI: 10.1039/D4QI02088J, Research Article

Bei-Bei Zhang, Wen-Ye Gao, Wei Xu, Liang Ma, Wenlong Liu, Ru-Ling Tang, Sheng-Ping Guo
The acentric Ce(IV) fluoride NH₄Ce₃F₁₃ is systematically studied, exhibiting the strong SHG effect (1.2 × KDP) and high LIDTs (39 × AGS). It also possesses the largest band gap among NLO materials containing Ce(IV).
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Inorg. Chem. Front., 2024, 11,7898-7909
DOI: 10.1039/D4QI01765J, Research Article

Open Access

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Huayun Shi, Guy J. Clarkson, Peter J. Sadler
The photochemotherapeutic activity of diazido Pt(IV) complexes towards bladder cancer, a common cancer with expensive treatment, has been tuned via modification of trans N-heterocyclic ligands, to give a candidate for preclinical development.
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Inorg. Chem. Front., 2024, 11,7831-7842
DOI: 10.1039/D4QI02064B, Research Article

Ao Xu, Yan Liu, Jiahui Wang, Yijing Wang, Fuyi Jiang, Yanli Zhou
Limited by the poor electronic conductivity and strong interaction between Mg²⁺ and MoS₂, the 2H phase of MoS₂ as a cathode material exhibits low capacity and poor rate capability.
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Inorg. Chem. Front., 2024, 11,7955-7965
DOI: 10.1039/D4QI01767F, Research Article

Zhijiao Zhao, Mengmeng Dai, Kejie Li, Guiying Liang, Yanling Wei, Zuoling Fu
An effective full-spectrum thermometer covering from the visible to NIR-II band was designed based on garnet Lu₂CaMg₂Ge₃O₁₂:Yb³⁺,Er³⁺/Nd³⁺ phosphors; meanwhile, Er³⁺ (⁴I_13/2) split into four Stark sublevels due to high crystal field strength.
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Inorg. Chem. Front., 2024, 11,7756-7774
DOI: 10.1039/D4QI02232G, Review Article

Hangwei Jia, Xueling Hou, Shilie Pan
The calculated polarizability anisotropy, hyperpolarizability and HOMO–LUMO gap of optically active groups.
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Inorg. Chem. Front., 2024, 11,8025-8036
DOI: 10.1039/D4QI01804D, Research Article

Fangyuan Yu, Qifa Lin, Xiangfu Zeng, Ping Zhou, Xiao Wu, Cong Lin, Chunlin Zhao, Min Gao, Tengfei Lin, Xingan Jiang, Laihui Luo, Qiwei Zhang
Sr/Er was codoped in KNN ceramics to induce the coexistence of O and T phases, resulting in improving optical transparency, maintaining moderate ferroelectricity, inducing excellent PC behavior and fluorescence temperature sensing performance.
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Inorg. Chem. Front., 2024, 11,8093-8100
DOI: 10.1039/D4QI02276A, Research Article

Qing Ma, Sen Yin, Ziye Song, Ting Gao, Pengfei Yan, Yanyan Zhou, Hongfeng Li
The dinuclear helicate Eu₂(L^R)₄ exhibits a solvent-regulated metal stereocenter Δ/Λ configurational inversion, independent of P/M helical conformational conversion. This reversal process is accompanied by an inversion of the CPL.
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Inorg. Chem. Front., 2024, 11,7843-7852
DOI: 10.1039/D4QI02234C, Research Article

Chenxu Li, Abudukadi Tudi, Huanhuan Cheng, Qingyu Liu, Zhihua Yang, Shilie Pan
High-throughput screening of 222 hydroxyborates identified three as promising short-wavelength ultraviolet nonlinear optical. with phase-matching second harmonic generation capacity extending to the solar blind region (200–280 nm).
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Inorg. Chem. Front., 2024, 11,8110-8122
DOI: 10.1039/D4QI01934B, Research Article

Hongbo Zhou, Xuan Hao, Jiexin Guan, Yilin Deng, Zi Wei, Yashu Liu, Guoxing Zhu
The 2,2'-bpy coordination shells surrounding the Ni/Fe active sites of NiFe(2,2'-bpy)_n@CNT materials effectively boost OER catalysis.
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