Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00042K, Paper

Julien Lévèque, Elisa Rebolini, Andrès Saùl, Marie-Bernadette Lepetit
The Cu₂OCl₂ compound has been shown to be a high-temperature spin-driven multiferroic system, with a linear magneto-electric coupling. In this paper we propose a complete study of its magnetic structure....
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00049H, Paper

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Nicole M Braunscheidel, Arnab Bachhar, Nicholas J. Mayhall
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical...
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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/D4FD00056K, Paper

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Frank Neese
TBC
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00037D, Paper

Pierre-Francois Loos, Antoine Marie, Abdallah Ammar
The cumulant expansion of the Green’s function is a computationally efficient beyond-GW approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous GW approximation...
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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/D4FD00028E, Paper

Thiago Fiuza, Mitradeep Sarkar, Jesse Cornelius Riedl, Fabrice Cousin, Gilles Demouchy, Jerome Depeyrot, Emmanuelle Dubois, Regine Perzynski, Veronique Peyre
Nanoparticles (NPs) of iron oxide are dispersed in mixtures of water and ionic liquid, here ethylammonium nitrate (EAN) and the interactions NP/NP and NP/solvent are studied. They are analysed by...
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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/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/D4FD00036F, Paper

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Daniel Kats, Evelin Martine Corvid Christlmaier, Thomas Schraivogel, Ali Alavi
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of...
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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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J. Mater. Chem. B, 2024, 12,10861-10876
DOI: 10.1039/D4TB01659A, Paper

Luqing Zhao, Dan Dou, Di Zhang, Xin Deng, Ning Ding, Yun Ma, Xingyu Ji, Shengsheng Zhang, Chao Li
GBQ hydrogel enema for treating DSS-induced colitis in mice.
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J. Mater. Chem. B, 2024, 12,10994-11011
DOI: 10.1039/D4TB01779J, Paper

Shengjun Cheng, Haifeng Ji, Tao Xu, Xianda Liu, Lin Xu, Weifeng Zhao, Changsheng Zhao
A facile and substrate independent heparin-based coating was developed in this study. And the associated anticoagulant mechanism of this coating was clarified.
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J. Mater. Chem. B, 2024, 12,10902-10914
DOI: 10.1039/D4TB00745J, Paper

Dorcas Matuwana, Eunji Hong, Sizhe Huang, Xinxin Xu, Geunho Jang, Ruobai Xiao, Siyuan Rao, Qianbin Wang
Gold nanorods-encapsulated liposomes enabled the on-demand release of melatonin in mouse glaucoma models.
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J. Mater. Chem. B, 2024, 12,11012-11024
DOI: 10.1039/D4TB01367K, Paper

Yongwei Zhang, Ziyue Li, Aolin Zhu, Qian Zhang, Hao Zhou, Xuelei Zhou, Tingwei Liu, Chunyan Liu, Hefei Zha, Xin Zhang, Hui Zhao, Jiutong Li, Guodong Lü, Xinxia Li
Brucellosis is a bacterial infectious disease caused mainly by Brucella. Transmission is mainly by contact with infected domestic or wild animals or their excreta.
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J. Mater. Chem. B, 2024, 12,10949-10961
DOI: 10.1039/D4TB01032A, Paper

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Tang Xu, Wenshuai Hao, Ran Du, Dai Dai, Cuixia Wang, Suhua Li, Carol Sze Ki Lin, Ruitao Cha, Jianbin Yan, Chong Li
The first evidence that MI-Au NPs prevent plants from fungal infection is presented.
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J. Mater. Chem. B, 2024, 12,10770-10785
DOI: 10.1039/D4TB00968A, Review Article

Xiaofeng Dai, Yixuan Yang
MOFs can act as cargo-carriers, nano-enzymes, and magnetic MOFs. CAPs, interacting with cell receptors to generate primary and secondary ¹O₂, may synergize with MOFs for oncotherapy via acting as cargos, substrates, and magnetic sensing agents.
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J. Mater. Chem. B, 2024, 12,10983-10993
DOI: 10.1039/D4TB01564A, Paper

Qi Wang, Huiyu Yan, Ying Guo, Bei Tian, Jianxi Xiao
Agarose offers self-gelation, biodegradability, and biocompatibility. We have developed a high-temperature emulsification followed by low-temperature gelation method to create agarose microsphere implants for skin tissue augmentation.
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J. Mater. Chem. B, 2024, 12,10893-10901
DOI: 10.1039/D4TB01780C, Paper

Xiran Shen, Wentao Chen, Li Guo, Huayu Li, Hong Chen, Fan Liu
New insights into the role of bacteria in pathological biomineralization inspire novel anti-encrustation polymer material design for biomedical use.
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J. Mater. Chem. B, 2024, 12,10886-10892
DOI: 10.1039/D4TB01743A, Paper

Risako Shibata, Satoru Matsuda, Hirofumi Kawakubo, Hiroaki Imai, Yuya Oaki
Layered polydiacetylene (PDA) exhibits a thermoresponsive color change. The thermoresponsivity and large-scale coatability are controlled for medical applications by the intercalated guests and matrix polymer, respectively.
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J. Mater. Chem. B, 2024, 12,10835-10838
DOI: 10.1039/D4TB01508H, Communication

Pengyang Xin, Hailong Yuan, Long Zhang, Qiuhui Zhu, Xunpeng Ning, Yufei Song, Yuqing Shu, Yonghui Sun
Based on the cascade dehydration concept, an amphiphilic unimolecular cation channel was synthesized by attaching multiple carboxyl groups to both sides of hybrid molecule, resulting in excellent cation transport activity and pH-modulated properties.
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J. Mater. Chem. B, 2024, 12,10850-10860
DOI: 10.1039/D4TB01147C, Communication

Shasha Liu, Yanping Li, Jinrong Yang, Lei Zhang, Jinwu Yan
BD-6-QM/NPs are chemically activated by H₂O₂ to produce ¹O₂, inhibit Aβ_1–42 aggregation, promote BV2 phagocytosis of Aβ_1–42, and alleviate Aβ_1–42-induced neurotoxicity.
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J. Mater. Chem. B, 2024, 12,10757-10769
DOI: 10.1039/D4TB01860E, Review Article

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Sihan Yu, Matthew J. Webber
The need to enhance the precision and specificity of therapeutic nanocarriers has led to the development of nanoscale peptide assemblies capable of sensing and responding to disease-related analytes.
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J. Mater. Chem. B, 2024, 12,10839-10849
DOI: 10.1039/D4TB01817F, Communication

Shudan Yang, Mengxi Zhang, Axel Loredo, David Soares, Yulun Wu, Han Xiao
Light-activated fluorescence represents a potent tool for investigating subcellular structures and dynamics, offering enhanced control over the temporal and spatial aspects of the fluorescence signal.
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J. Mater. Chem. B, 2024, 12,11042-11042
DOI: 10.1039/D4TB90170C, Retraction

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Naohiro Kameta, Soo Jin Lee, Mitsutoshi Masuda, Toshimi Shimizu
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB01171F, Paper

Xi Liao, Meng-Han Bai, Yu-Wei Liu, Yu-Qing Wei, Jun-Yang Wang, Zhi-Guo Wang, Rui Hong, Ju-Xiang Gou, Jia-Zhuang Xu, Zhong-Ming Li, Ka Li
The hydrated micelle coating, composed of hyaluronic acid and Pluronic, demonstrated superior hydrophilicity and aqueous lubricity to effectively alleviate mucosal lesions and inflammation caused by NGT insertion.
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB01560F, Paper

Athmana P. A., Asna Jaleel K. I., Sinduja Malarkodi Elangovan, Riza Paul, Naveen Subbaiyan, Parthiban Shanmugam, Gopal Shankar Krishnakumar
Caprine forestomach native collagen (CFNC) modified with silver nanowires (AgNWs) as a new class of biomimetic xenograft for skin regeneration with strong antimicrobial properties.
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB02040E, Paper

Suay Dartar, Beraat Umur Kaya, Yanki Öncü Yayak, Ezgi Vural, Mustafa Emrullahoğlu
Rare examples of ICT-based fluorescent probes incorporating phosgene specific recognition units at the 2-position of the BODIPY core.
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB01628A, Paper

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Lindsey N. Druschel, Niveda M. Kasthuri, Sydney S. Song, Jaime J. Wang, Allison Hess-Dunning, E. Ricky Chan, Jeffrey R. Capadona
Multiplex immunochemistry for proteins examining neuronal structure or function in NeuN+ regions adjacent intracortical microelectrodes (MEA) more closely matched historic intracortical MEA recording performance than traditional IHC quantification.
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB01951B, Paper

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Dipankar Sahoo, Mihai Peterca, Mohammad R. Imam, Devendra S. Maurya, Virgil Percec
Fluorophobic effect enhances supramolecular microsegregation.
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB90175D, Expression of Concern

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Lei Bai, Wenhui Yi, Taiyang Sun, Yilong Tian, Ping Zhang, Jinhai Si, Xun Hou, Jin Hou
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J. Mater. Chem. B, 2024, Accepted Manuscript
DOI: 10.1039/D4TB01957A, Review Article

Kaiming Ma, Qunying Jiang, Yang Yang, Fan Zhang
Fluorescence imaging in the second near-infrared region (NIR-II, 1,000-1,700 nm) enables high-resolution visualization of deep-tissue biological architecture and physiopathological events, due to the reduced light absorption, scattering and tissue autofluorescence....
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB01917B, Paper

Rui Guo, Lanlan Zhong, Sirui Ma, Bokai Gong, Chen Shen, Zijun Wang, Li Deng, Dong Zhao, Huile Gao, Tao Gong
Chemotherapy-induced immunologic cell death is haunted by the non-specific distribution of chemotherapeutic drugs and insignificant immune activation effects, which render efforts to inhibit the distant metastasis of tumors frustrated.
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D3TB02158K, Paper

Tingrui Zhang, Zongguang Tai, Fengze Miao, Yingchao Zhao, Weifan Wang, Quangang Zhu, Zhongjian Chen
We prepared bioinspired nanovesicles by gradient extrusion to replace exosomes for wound healing. The nanovesicles have potential for transformation.
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J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB01925C, Review Article

Gang Song, Zhiwen Yang, Yiming Huang, Haotian Bai, Fengting Lv, Shu Wang
Key intracellular in situ synthesis processes, including the synthesis of near-infrared fluorescent dyes, intracellular oxidative cross-linking, polymerization, and bioorthogonal reactions, as well as their biomedical applications were summarized.
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J. Mater. Chem. B, 2024, Accepted Manuscript
DOI: 10.1039/D4TB01472C, Paper

Yin Liu, Xin Gao, Yuqi Li, Anqi Gao, Zhuozhi Zheng, Jingjiang Wei, Hongye Yang, Hang Ping, Hao Xie, Hao Wang, Weiming Wang, Zhengyi Fu
Collagen films play an essential role in guided bone regeneration (GBR) techniques, which creat space, promote cell adhesion, and induce osteogenic differentiation. It is therefore crucial to design appropriate GBR...
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