Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00054D, Paper

Yang Guo, Katarzyna Pernal
The adiabatic connection (AC) approximation, along with its linearized variant AC0, was introduced as a method of obtaining dynamic correlation energy. When using a complete active space self-consistent field (CASSCF)...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00047A, Paper

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Naomi Elstone, Emily Shaw, Karina Shimizu, Joshua Lai, Bruno Demé, Paul Lane, Matthew L Costen, Kenneth G McKendrick, Sarah Elizabeth Youngs, Sarah E. Rogers, Jose Nuno Canongia Lopes, Duncan W Bruce, John M. Slattery
As part of an ongoing study of the structure and properties of mixtures of ionic liquids in which one component has a hydrocarbon chain and the other a semiperfluorocarbon chain,...
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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/D4FD00066H, Paper

Brad Ganoe, James Shee
Strong correlation has been said to have many faces, and appears to have many synonyms of questionable suitability. In this work we aim not to define the term once and...
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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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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00039K, Paper

Erika Magnusson, Aaron Fitzpatrick, Stefan Knecht, Martin Rahm, Werner Dobrautz
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00053F, Paper

Carlos Mejuto-Zaera
Strong/static electronic correlation mediates the emergence of remarkable phases of matter, and underlies the exceptional reactivity properties in transition metal-based catalysts. Modeling strongly correlated molecules and solids calls for multi-reference...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00038B, Paper

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Anusha Pradhan, Shoma Nishimura, Yasuyuki Kondo, Tomoaki Kaneko, Yu Katayama, Keitaro Sodeyama, Yuki Yamada
Lithium (Li) metal negative electrodes have enticed a wide attention for high-energy-density batteries. However, its low Coulombic efficiency (CE) due to parasitic electrolyte reduction has been an alarming concern. Concentrated...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00026A, Paper

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Hannah Wood, Hannah M Burnett, Robert Dryfe, Paola Carbone
It has recently been demonstrated that aqueous lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium chloride (LiCl) solutions can form stable liquid-liquid biphasic systems when both elec- trolyte phases have sufficiently high concentrations....
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00069B, Paper

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Fabrizio Casilli, Miquel Canyelles-Niño, Gerard Roelfes, Lur Alonso-Cotchico
Artificial enzymes are valuable biocatalysts able to perform new-to-nature transformations with the precision and (enantio-)selectivity of natural enzymes. Although being highly engineered biocatalysts, they often cannot reach catalytic rates akin...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00061G, Paper

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Maru Song, Ali Alavi, Giovanni Li Manni
In the domain of exchange-coupled PNTM clusters, local emergent symmetries exist which can be exploited to greatly increase the sparsity of the CI eigensolutions of such systems. Sparsity of the...
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Inorg. Chem. Front., 2024, 11,7623-7632
DOI: 10.1039/D4QI02187H, Research Article

Yu He, Kefan Shi, Xueqin Wang, Xingzi Zheng, Lanke Luo, Liu Lin, Zemin Sun, Genban Sun
Fe,Ce-Ni₃S₂@NF nanoneedle catalysts synthesised via a one-step hydrothermal route showed good OER performance.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01249F, Research Article

Rongmei Zhu, Yuxuan Jiang, Bingxin Sun, Wang Zhang, Huan Pang
Hollow CoS_x/MoO₃ derived from ZIF-67 shows preferred selective trapping and conversion of LiPSs as a modified separator material for LSBs.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01389A, Research Article

Zi-Qi Zhou, Shu-Qi Wu, Qi-Rui Shui, Wen-Wei Zheng, Akari Maeda, Xiao-Peng Zhang, Jing Chu, Shinji Kanegawa, Sheng-Qun Su, Osamu Sato
A solvent-free neutral cobalt complex featuring a non-centrosymmetric polar structure exhibits macroscopic polarization switching induced by charge transfer.
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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/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/D4QI02023E, Research Article

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Roberto Paciotti, Davide Corinti, Cecilia Coletti, Nazzareno Re, Giel Berden, Jos Oomens, Simonetta Fornarini, Maria Elisa Crestoni
The [(Et₃P)AuCys]⁺ and [(Et₃P)AuSec]⁺ ions and their deamination products were characterized using IRMPD spectroscopy backed by DFT calculations finding differences in binding motifs and reactivity.
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01842G, Research Article

Sha Jianchun, Wang Qiang, Li Xue, Liu Zhoulin, Bao Jiaxin, Li Lianhui, Tian Jie, Chen Weilong, Liu Wenhong, Zhang Zhiqiang
Aqueous Mg–air batteries are promising candidates for large-scale energy storage, but their practical application is significantly hindered by water-induced parasitic reactions and the chunk effect.
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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/D4QI01833H, Research Article

Zhenwei Chu, Zhishun Peng, Xu Cheng, Yuhui Hua, Guomei He, Jiangxi Chen, Guochen Jia
Chlororuthenacyclopentatriene, representing a new member of the ruthenaaromatic family, was successfully prepared using the reactions of RuCl₂(PPh₃)₃ with o-phenyldiyne derivatives in the presence of excess HCl.
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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, Advance Article
DOI: 10.1039/D4QI02012J, Research Article

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Shib Shankar Paul, Jan Novotný, Jakub Jakubec, Kateřina Petrláková, Pia Jurček, Klára Rašková, Michaela Kuchynka, Michal Masařík, Petr Kulhánek, Radek Marek
Host–guest complementarity is shown to influence the chemical activation by aquation and the biological activity of platinum(II) drugs.
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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/D4QI01691B, Research Article

Meng-Jia Shang, Han-Han Lu, Qiang Liu, Ren-He Zhou, Hui-Ying Sun, Zhen Shao, Liang Zhao, Yin-Shan Meng, Tao Liu
The development of single-chain magnets with reversible and adjustable properties is of great significance for achieving high-density information storage and switching devices with multi-stimuli responsiveness whilst remains a challenging task....
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Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI02173H, Research Article

Han Wang, Rongkai Kang, Boya Zhang, Xingchang Zhang, Guowen Chen, Yiqun Du, Jianxin Zhang
By modulating the band center, Mn-ion doping strategy enhances electronic conductivity and improves interaction with solvent groups, thereby achieving high capacity, enhanced kinetics, and long-term cycling in rechargeable aluminum batteries.
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Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02225D, Research Article

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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, Advance Article
DOI: 10.1039/D4QI02149E, Research Article

Jing-Ning Lv, Na Lin, Jia-Yi Zhang, Yu-Meng Liu, Li-Chuang Niu, Jie Shi, Xiao-Wu Lei, Zhi-Wei Chen
A cuprous hybrid halide with high efficient photoluminescence and anti-water stability was prepared by reasonably selecting a hydrophobic organic cation, which allows this halide as a high-performance scintillator for X-ray imaging.
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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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