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Optimization of preparation conditions and design of device configurations for Cu3AsS4 solar cells: a combined study of first-principles calculations and SCAPS-1D device simulations

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03392B, Paper
Yi Huang, Changqing Lin, Yang Xue, Bingyuan Huang, Dan Huang
Former studies have investigated the band structure and optoelectronic properties of Cu3AsS4 and suggested that it is a promising photovoltaic (PV) absorber. However, its power conversion efficiency (PCE) from experiments...
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High-level ab initio characterization of the OH + CH3NH2 reaction

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01470G, Paper
Open Access
Balázs Gruber, Gábor Czakó
High-level ab initio computations considering post-CCSD(T), core correlation, scalar relativistic, and spin–orbit effects reveal the stationary-point properties and rate coefficients of the OH + CH3NH2 reaction.
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DFT rationalization of the mechanism and selectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01700E, Paper
Guowei Yan, Ji Ma, Simeng Qi, Alexander M. Kirillov, Lizi Yang, Ran Fang
The mechanism, regioselectivity, and chemoselectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols to give furan-3-carboxylate derivatives were explored by density functional theory (DFT).
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Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02947J, Paper
Paulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson Duarte
Unveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.
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20-electron exohedral alkaline-earth-metallofullerenes M(C60)3 (M = Ca, Sr, Ba)

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03404J, Paper
Feiyang Huang, Jian Zhou, Tao Yang
Electron counting rules are powerful for determination of chemically stable complexes for various elemental groups. While the 18-electron rule has been established for transition metals, recent experiments have discovered that...
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First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP04077E, Paper
Anjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. Murali
Motivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X=Se/Te, Y=I/Br). From the Bader charges, the elec-tric dipole...
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Morphology optimization via pre-aggregation and miscibility matching in PM6:L8-BO ternary organic solar cells

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03206C, Paper
Chuyue Wei, Junwei Zhang, Jing Deng, Xiangyan Yang, Jiahui Luo, Zixiao Xu, Lin Zhang, Shuaishuai Yuan, Weihua Zhou
Pre-aggregation and miscibility matching accounting for morphology optimization in ternary organic solar cells based on a PM6:L8-BO system.
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A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03153A, Paper
Jiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua Zhu
The chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process.
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Crystallographic models of ribbons and ribbon-based J-aggregate nanotubes from the geometry of tube ends

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03559C, Paper
Valery V. Prokhorov, Kirill A. Prusakov, Sergey I. Pozin, Olga M. Perelygina, Eugene I. Mal’tsev, Alexander A. Nekrasov
We propose the procedure of establishing the crystal structure of ribbons and ribbon-based tubes on the basis of crystallographic analysis of the tube-end geometry.
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Self-Healing in Dielectric Capacitors: a Universal Method to Computationally Rate Newly Introduced Energy Storage Designs

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03988B, Paper
Nadezhda Andreeva, Vitaly V. Chaban
Metalized-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns – micro-discharges...
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Electronic Relaxation Pathways in Thio-Acridone and Thio-Coumarin: Two Heavy-Atom-Free Photosensitizers Absorbing Visible Light

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03720K, Paper
Open Access
Chris Acquah, Sean J. Hoehn, Sarah E. Krul, Steffen Jockusch, Shudan Yang, Sourav Kanti Seth, Eric Lee, Han Xiao, Carlos E. Crespo-Hernández
Heavy-atom-free photosensitizers (HAF-PSs) have emerged as a new class of photosensitizers aiming to broaden their applicability and versatility across various fields of the photodynamic therapy of cancers. The strategy involves...
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Intermolecular Hydrogen Bonding Delineates Stability of Non-canonical Adenine Base Pairs: A First-Principles Study

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02875A, Paper
Nicholas Adu-Effah, Nabanita Saikia
Non-canonical nucleobase pairs differ from canonical Watson-Crick (WC) pairs in their hydrogen bonding patterns. This study uses density functional theory with empirical dispersion correction to examine the stability and electronic...
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Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03380A, Paper
Zhijie Dai, Zhengbing Xiao, Dahong Zhao, Sunhang Xiao, Yuanchun Huang, Qingsong Dai
Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment.
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Translational diffusion, molecular brightness, and energy transfer analysis of mEGFP-linker-mScarlet–I crowding biosensor using fluorescence correlation spectroscopy

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03850A, Paper
Sarah A. Mersch, Clint McCue, Alexandros Aristidou, Erin D. Sheets, Arnold J. Boersma, Ahmed A. Heikal
Fluorescence correlation spectroscopy (FCS) is used for molecular brightness, Förster resonance energy transfer (FRET), protein–protein interactions, diffusion, and size analysis of mEGFP-linker-mScarlet–I constructs in crowded environment.
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Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03697B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ahmet Altun, Eduardo Schiavo, Michael Mehring, Stephan Schulz, Giovanni Bistoni, Alexander A. Auer
Combined Hartree–Fock plus London Dispersion (HFLD) and fragment-pairwise Local Energy Decomposition (fp-LED) enables computation of lattice energies, their breakdown into pairwise terms, and assessment of relative stability sources in polymorphs.
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Radiolytic degradation of selective actinide extractants from the bis-1,2,4-triazine family in cyclohexanone solutions

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02623C, Paper
Adrian Sulich, Jan Grodkowski, Krzysztof Bobrowski
Absorption spectra of transients derived from bis-1,2,4-triazine ligands in cyclohexanone solutions mimicking the extraction system studied by pulse radiolysis. The addition of benzophenone and saturation by O2 protect ligands from radiation damage.
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B92: a complete coating icosahedral B12 core-shell structure

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03471F, Communication
Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang, Ying Liu
Using first-principles calculations, this study unveils a spherically aromatic core-shell B12@B80 structure featuring a B12 icosahedral core, which is the minimum complete coating icosahedral B12 core-shell Bn cluster to date....
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Correlating Negative Thermal Expansion and Thermal Conductivity in Two-dimensional Carbon-based Materials

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03776F, Paper
Soumya Mondal, Ayan Datta
Negative thermal expansion (NTE) is a fascinating phenomenon where certain materials contract upon heating. The phonon transport properties of two-dimensional carbon-based allotropes are poorly understood in terms of their NTE...
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Band alignment in CdS-α-Te van der Waals heterostructures for photocatalytic applications: Influence of biaxial strain and electric field

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03368J, Paper
Tejaswini G, Anjana E Sudheer , Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Maniprakash S, D. Murali
We present a comprehensive theoretical analysis of the structural and electronic properties of a van der Waals heterostructure composed of CdS and α-Te single layers (SLs). The investigation includes an...
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Magnetic field enhanced discharge and water activation of atmospheric pressure plasma jet: effect of assistance region and underlying physico-chemical mechanism

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03938F, Paper
Xiongfeng Zhou, Bin Chen, Hua Liao, Kun Liu
Magnetic field-assistance holds the promise of becoming a new or complementary approach to enhance the efficiency of atmospheric pressure plasma jet (APPJ), but there is currently a lack of research...
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Structure and dynamics of aqueous VOSO4 solutions in conventional flow through cell design: a molecular dynamics simulation study

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02934H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Anwesa Karmakar
A theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO4) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions.
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Breaking the Brownian Barrier: Models and Manifestations of Molecular Diffusion in Complex Fluids

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP01813C, Perspective
H. Srinivasan, Veerendra Kumar Sharma, Subhankur Mitra
Over a century ago, Einstein formulated a precise mathematical model for describing Brownian motion. While this model adequately explains the diffusion of micron-sized particles in fluids, its limitations become apparent...
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How climate change has helped vineyards in Britain thrive

Discover the rise of English wines, from picturesque vineyards to award-winning bottles, amidst a changing climate and growing acclaim



  • Life & Style

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Disney’s new cruise set to sail in Singapore has Marvel and Pixar worlds onboard

Disney Cruise Line’s first ship in Southeast Asia, Disney Adventure, will sail in Singapore from December 2025. Bookings for the same will be open from December 10, 2024



  • Life & Style

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Riyadh Season 2024: As part of cultural diplomacy, Saudi Arabia celebrates Indian diversity in mega tourism event

The Indian diaspora in Saudi Arabia has grown over the years and with 2.4 million expat workers it has the second largest number of foreign workers in Saudi Arabia



  • Life & Style

el

Anna Samuel’s hyper reality cakes come in the form of biryanis and kappa-meen curry

Anna’s cakes are customised to suit client’s tastes and each is a piece of edible art




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170 Not Out celebrates India Posts, Gandhiji and human existence

170 Not Out is more than an exhibition on stamps — it gives visitors a glimpse into different facets of human existence



  • Life & Style

el

Hyderabad’s physician-musician Dr Bunty has composed for 100 Telugu serials

As a new serial Abhinandana airs on Gemini, Dr Bunty talks about navigating dual vocations




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The grand Indian royal hotel

In a digital-driven tourism landscape, young nobles are turning to short format storytelling, domestic travellers, and IPs such as music festivals to revitalise royal-owned heritage properties



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Sula Vineyards celebrates 25 years with new Merlot and a focus on sustainability

As Nashik’s Sula Vineyards celebrates 25 years with the launch of a merlot, the winery is eager to explore the evolving Indian wine market



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Chennai’s House of Thinai launches travelling exhibition linking Madras checks and generative art technology

Alongside championing jamakalam and Lambadi embroidery on furniture, House of Thinai’s latest initiative links Madras checks and generative art technology



  • Life & Style

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Delhi’s Broadway 2.0 – The return of an icon

Established in 1956, Hotel Broadway hosted diplomats, politicians, artists, and writers till it closed in 2020. It is now gearing up for another innings, starting with the reopening of Chor Bizarre featuring a longer menu, but the same music playlist




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World Kindness Day celebration brings community art to Chennai

Chennai celebrates kindness through a 20-feet-wide canvas decorated and painted over three days by more than 1,200 people A celebration of kindness brings Chennai together through community art, shared traditions and meaningful gestures



  • Life & Style

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Rapper Iykki Berry’s new single celebrates Tamil pride and Thanjavur

Rapper and singer-songwriter Iykki Berry’s new single is a nod to Thanjavur, her hometown




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Remembering a hotelier and a gentleman




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High triboelectrification and charge collection efficiency of direct current triboelectric nanogenerator achieved by tri-synergistic enhancement strategy

Energy Environ. Sci., 2024, Accepted Manuscript
DOI: 10.1039/D4EE03784G, Paper
Shuyan Xu, Jian Wang, Chuncai Shan, Kaixian Li, Huiyuan Wu, Gui Li, Shaoke Fu, Qionghua Zhao, Yi Xi, Chenguo Hu
Direct current triboelectric nanogenerator (DC-TENG) utilized air-breakdown effect to collect triboelectrification charges from dielectric tribo-layers, providing a new type of mechanical energy harvesting mode for TENGs, which has demonstrated its...
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Recent progress and prospects of dimer and multimer acceptors for efficient and stable polymer solar cells

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00895A, Review Article
Open Access
Jin-Woo Lee, Jin Su Park, Hyesu Jeon, Seungjin Lee, Dahyun Jeong, Changyeon Lee, Yun-Hi Kim, Bumjoon J. Kim
This review summarizes the recent progress, key design principles and prospects of dimer and multimer acceptors for developing polymer solar cells (PSCs) with high efficiency and long-term stability.
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Unlocking the potential of metal ligand cooperation for enantioselective transformations

Chem. Soc. Rev., 2024, 53,3216-3223
DOI: 10.1039/D3CS00998J, Viewpoint
Open Access
Tizian-Frank Ramspoth, Johanan Kootstra, Syuzanna R. Harutyunyan
Metal–ligand cooperation, (MLC) is a versatile catalysis concept. Herein, we discuss the historical context, mechanisms, and applications, suggesting exploring MLC for enantioselective transformations beyond (de)hydrogenative processes.
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Intracellular microbial rhodopsin-based optogenetics to control metabolism and cell signaling

Chem. Soc. Rev., 2024, 53,3327-3349
DOI: 10.1039/D3CS00699A, Review Article
Anastasiia D. Vlasova, Siarhei M. Bukhalovich, Diana F. Bagaeva, Aleksandra P. Polyakova, Nikolay S. Ilyinsky, Semen V. Nesterov, Fedor M. Tsybrov, Andrey O. Bogorodskiy, Egor V. Zinovev, Anatolii E. Mikhailov, Alexey V. Vlasov, Alexander I. Kuklin, Valentin I. Borshchevskiy, Ernst Bamberg, Vladimir N. Uversky, Valentin I. Gordeliy
Organelle optogenetics is an approach to control cell physiology by targeted expression of microbial rhodopsins in membranes of subcellular organelles.
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Recent advances in Rh(I)-catalyzed enantioselective C–H functionalization

Chem. Soc. Rev., 2024, 53,3457-3484
DOI: 10.1039/D3CS00762F, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Yue Zhang, Jing-Jing Zhang, Lujun Lou, Ruofan Lin, Nicolai Cramer, Shou-Guo Wang, Zhen Chen
This review aims to provide the most comprehensive and up-to-date summary of recent advances in Rh(I)-catalyzed enantioselective C−H functionalization highlighting diverse reaction development, chiral ligand design and mechanistic investigation.
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Correlating concerted cations with oxygen redox in rechargeable batteries

Chem. Soc. Rev., 2024, 53,3561-3578
DOI: 10.1039/D3CS00550J, Review Article
Shiqi Wang, Lifan Wang, David Sandoval, Tongchao Liu, Chun Zhan, Khalil Amine
This review underscores the critical importance of oxygen redox and elucidates the precise commonalities of cations in regulating oxygen redox.
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Sixty years of electrochemical optical spectroscopy: a retrospective

Chem. Soc. Rev., 2024, 53,3579-3605
DOI: 10.1039/D3CS00734K, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Chao-Yu Li, Zhong-Qun Tian
After sixty years of development, electrochemical optical spectroscopy has evolved from the early phase of proof-of-concept to an advanced phase with various spectroscopic modes and has contributed significantly to the field of electrochemistry.
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Review on strategies for improving the added value and expanding the scope of CO2 electroreduction products

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00857F, Review Article
Minghang Jiang, Huaizhu Wang, Mengfei Zhu, Xiaojun Luo, Yi He, Mengjun Wang, Caijun Wu, Liyun Zhang, Xiao Li, Xuemei Liao, Zhenju Jiang, Zhong Jin
This review summarizes promising strategies including the design of catalysts and the construction of coupled electrocatalytic reaction systems, aimed at achieving the selective production of various products from CO2 electroreduction.
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SERS in 3D cell models: a powerful tool in cancer research

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01049J, Review Article
Open Access
Lara Troncoso-Afonso, Gail A. Vinnacombe-Willson, Clara García-Astrain, Luis M. Liz-Márzan
3D cancer models recapitulate the tumor microenvironment and serve as a platform to study cancer cell behavior, drug discovery and early diagnosis, which can be monitored chemically with subcellular resolution in real time, via SERS.
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Contact-electro-catalysis (CEC)

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00736G, Review Article
Ziming Wang, Xuanli Dong, Wei Tang, Zhong Lin Wang
Contact-electro-catalysis (CEC) is an emerging field that utilizes electron transfer occurring at the liquid–solid and even liquid–liquid interfaces because of the contact-electrification effect to stimulate redox reactions.
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Bridging the gap between academic research and industrial development in advanced all-solid-state lithium–sulfur batteries

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00439B, Review Article
Jieun Lee, Chen Zhao, Changhong Wang, Anna Chen, Xueliang Sun, Khalil Amine, Gui-Liang Xu
This review builds upon the fundamentals and substantial progress achieved, aiming to inspire the battery community to advance all-solid-state lithium–sulfur batteries toward practical applications and accelerate the industrialization process.
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Mechanistic studies on single-electron transfer in frustrated Lewis pairs and its application to main-group chemistry

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D4CS00185K, Tutorial Review
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lars J. C. van der Zee, Jelle Hofman, Joost M. van Gaalen, J. Chris Slootweg
Here, we discuss predicting thermal and photoinduced single-electron transfer (SET) in frustrated Lewis pairs (FLPs) and characterizing the resulting radical pair. We then extend these methods' application to main-group chemistry.
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Gel polymer electrolytes for rechargeable batteries toward wide-temperature applications

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00551H, Review Article
Open Access
Xiaoyan Zhou, Yifang Zhou, Le Yu, Luhe Qi, Kyeong-Seok Oh, Pei Hu, Sang-Young Lee, Chaoji Chen
Design principles, engineering strategies, challenges, and opportunities of gel polymer electrolytes for rechargeable batteries toward wide-temperature applications are thoroughly reviewed.
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Selective C(aryl)–O bond cleavage in biorenewable phenolics

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00570D, Review Article
Gilles De Smet, Xingfeng Bai, Bert U. W. Maes
Selective removal of the hydroxy, methoxy or both groups in biorenewable oxygenated arenes (derived from lignin depolymerization) provides, respectively, anisoles, phenols and benzenes.
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Flexible molecular crystals for optoelectronic applications

Chem. Soc. Rev., 2024, 53,3687-3713
DOI: 10.1039/D3CS00116D, Review Article
Chuanxin Wei, Liang Li, Yingying Zheng, Lizhi Wang, Jingyao Ma, Man Xu, Jinyi Lin, Linghai Xie, Panče Naumov, Xuehua Ding, Quanyou Feng, Wei Huang
This review provides a comprehensive and concise overview of the current flexible molecular crystals, specifically concerning their mechanical properties and optoelectronic performance, intending to advance their flexible optoelectronic applications.
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