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Machine-learning-accelerated structure prediction of PtSnO nanoclusters under working conditions

Phys. Chem. Chem. Phys., 2024, 26,27624-27632
DOI: 10.1039/D4CP03769C, Paper
Fanke Zeng, Wanglai Cen
Credible property calculations based on the structure prediction of multi-component catalyst clusters under working conditions via a machine-learning-accelerated genetic algorithm and ab initio thermodynamics approach.
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Hydrogen bond network structures of protonated 2,2,2-trifluoroethanol/ethanol mixed clusters probed by infrared spectroscopy combined with a deep-learning structure sampling approach: the origin of the linear type network preference in protonated fluoroal

Phys. Chem. Chem. Phys., 2024, 26,27751-27762
DOI: 10.1039/D4CP03534H, Paper
Po-Jen Hsu, Atsuya Mizuide, Jer-Lai Kuo, Asuka Fujii
Infrared spectroscopy combined with a deep-learning structure sampling approach reveals the origin of the unusual structure preference in protonated fluorinated alcohol clusters.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Hydrogen tunneling with an atypically small KIE measured in the mediated decomposition of the Co(CH3COOH)+ complex

Phys. Chem. Chem. Phys., 2024, 26,27741-27750
DOI: 10.1039/D4CP02722A, Paper
Open Access
Simon U. Okafor, Gabriele Pinto, Michael Brdecka, William Smith, Tucker W. R. Lewis, Michael Gutierrez, Darrin J. Bellert
Rate-limiting hydrogen/deuterium tunneling rate constants are measured in the photon initiated decay of Co(CH3COOH)+ with small KIE values.
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Strategy for predicting catalytic activity of catalysts with hierarchical nanostructures

Phys. Chem. Chem. Phys., 2024, 26,27371-27381
DOI: 10.1039/D4CP03102D, Paper
Zidi Zhu, Daoming Huan, Jingchao Yuan, Dan Zhang, Aijun Li, Jiujun Zhang
This study constructs a multiphysics model that successfully replicates experimental results, introducing an improved Thiele modulus to enhance the prediction of catalytic activity in hierarchical nanostructured SOFC electrodes.
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Impact of valley degeneracy on the thermoelectric properties of zig-zag graphene nanoribbons with staggered sublattice potentials and transverse electric fields

Phys. Chem. Chem. Phys., 2024, 26,27591-27601
DOI: 10.1039/D4CP03178D, Paper
David M. T. Kuo
This study investigates the band inversion of flat bands in zig-zag graphene nanoribbons (ZGNRs) using a tight-binding model.
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Unveiling the potential of aluminum-decorated 3D phosphorus graphdiyne as a catalyst for N2O reduction

Phys. Chem. Chem. Phys., 2024, 26,27677-27683
DOI: 10.1039/D4CP02686A, Paper
Shehzad Ahmed, Adnan Ali Khan, Danish Khan, Awais Ghani, Rashid Ahmad, Tian Xiaoqing, Imran Muhammad
This study reveals the exceptional reactivity and efficiency of 3D-Al/PGDYN catalysts for the reduction of N2O and CO with minimal energy barriers.
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Effects of oxide platforms on the dynamics and reduction characteristics of hydrogen spillover

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03093A, Paper
Kazuki Shun, Akihito Fujimoto, Kohsuke Mori, Hiromi Yamashita
The interparticle hydrogen spillover can be facilitated over TiO2 and WO3 as a consequence of the interfacial diffusion of H+ and e pairs, while the e diffusion coupled with H+ is inhibited on MgO and CeO2.
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Prediction of high-temperature superconductors at ambient pressure with diamond-like structures: B2CX (X = N, P)

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03755C, Paper
Yi Wan, Ying-Jie Chen, Shu-Xiang Qiao, Kai-Yue Jiang, Guo-Hua Liu, Na Jiao, Ping Zhang, Hong-Yan Lu
We predict B2CX (X = N, P) are standard phonon-mediated superconductors with Tc = 44.3–46.1 K, higher than most diamond-like superconductors. Coupling between metallic σ electrons and softened E phonons contributes greatly to their superconductivity.
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Lattice thermal conductivity reduction in Ca3AlSb3 and Ca5Al2Sb6 by manipulating the covalent tetrahedral chain

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03574G, Paper
Chi Zhang, Wenya Zhai, Jingyu Li, Jianbo Zhu, Zengfu Ou, Lanwei Li, Peng-Fei Liu, Xiaobing Liu, Yuli Yan, Yongsheng Zhang
Exploring the origins of low thermal conductivity in Ca–Al–Sb compounds reveals structural interactions that enhance phonon scattering. Strategies involve substituting heavier atoms to disrupt covalent chains, thereby reducing thermal conductivity.
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Annealing approach to form a nanotube from graphdiyne ribbon: A theoretical prediction

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03573A, Paper
Bo Song, Kun Cai, Jiao Shi, Qinghua Qin
A precisely controllable heat treatment process is critical for nanofabrication. We developed a two-step method to fabricate a graphdiyne nanotube (GNT) through heat treatment in an argon environment. Initially, we...
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OMA: luxury restored

The high-end home and living store opens in a century-old building in Kolkata



  • Homes and gardens

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Planning to order bakshanams for Deepavali? Chennai’s caterers have you covered

This Deepavali, Chennai’s caterers are turning wedding halls into massive festival kitchens, complete with free snacks and courier collection centres. We drop in for adirasam and details




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Reconstruction of shared property

Your property-related legal queries answered by S.C. RAGHURAM, Partner, RANK Associates, a Chennai-based law firm



  • Q & A

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Microstructures of layered Ni-rich cathodes for lithium-ion batteries

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00741C, Review Article
Jingyu Lu, Chao Xu, Wesley Dose, Sunita Dey, Xihao Wang, Yehui Wu, Deping Li, Lijie Ci
The microstructural degradation, stabilization, and characterization of layered Ni-rich cathodes for Li-ion batteries are comprehensively reviewed in this paper.
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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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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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Visible photons as ideal reagents for the activation of coloured organic compounds

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01129A, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lorenzo Di Terlizzi, Luca Nicchio, Stefano Protti, Maurizio Fagnoni
In search for the perfect wave(length). This review is dedicated to recent efforts in the development of visible light driven photochemical strategies occurring in coloured organic compounds.
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Engineered two-dimensional nanomaterials based diagnostics integrated with internet of medical things (IoMT) for COVID-19

Chem. Soc. Rev., 2024, 53,3774-3828
DOI: 10.1039/D3CS00719G, Review Article
Mohd. Abubakar Sadique, Shalu Yadav, Raju Khan, Avanish K. Srivastava
Engineered 2D nanomaterials-based smartphone-assisted detection approaches integrated with IoMT, focusing on reliable, sensitive, and rapid diagnostics for COVID-19.
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Routes to high-performance layered oxide cathodes for sodium-ion batteries

Chem. Soc. Rev., 2024, 53,4230-4301
DOI: 10.1039/D3CS00929G, Review Article
Jingqiang Wang, Yan-Fang Zhu, Yu Su, Jun-Xu Guo, Shuangqiang Chen, Hua-Kun Liu, Shi-Xue Dou, Shu-Lei Chou, Yao Xiao
Various optimization strategies are reviewed and summarized to formulate design principles for layered oxide cathodes for sodium-ion batteries.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Red Bull F1 boss Christian Horner cleared following probe

“The independent investigation into the allegations made against Mr. Horner is complete, and Red Bull can confirm that the grievance has been dismissed,” said Red Bull GmbH




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Motor racing | Verstappen wants more focus on car, not Red Bull drama

Verstappen, who has won the last three world championships with Red Bull, said the internal strife had no impact on his performance or comfort within the team.




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Pérez downplays speculation of his Red Bull teammate Verstappen leaving to join Mercedes in F1

Pérez remains convinced the team is united.




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Another race, another victory for Red Bull’s Max Verstappen at Chinese GP

The three-time defending champion won the Chinese Grand Prix on April 21 starting from pole, his fourth victory in five races this season and his 23rd in the last 27 extending through last season.




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Why Adrian Newey’s Red Bull exit could redraw F1’s contours

In a highly complex sport, the 65-year-old design genius — F1’s foremost aerodynamicist — is the closest guarantee of success. And so while Lewis Hamilton’s Ferrari move is seismic, Newey’s departure is much more significant, in terms of its potential effect on the pecking order




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Jagan declared the winner after dead-heat in Pro-Stock 165cc Open




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Red Bull braces for its most formidable challenge yet

Led by the irresistible Verstappen, the outfit, over the last three years, has ended Mercedes’ dominance. But amidst an upheaval among its personnel, exits of key strategists, an underperforming driver and increasing competition, Red Bull has its back to the wall. As the F1 circus regroups at Zandvoort on Sunday, can the reigning champion handle the tricky transition phase that has tripped many a successful sporting franchise?




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Daniel Ricciardo released by Red Bull F1 team; replaced by Liam Lawson for rest of 2024 season

The 35-year-old Ricciardo knew at the Singapore Grand Prix it was likely his final F1 race




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McLaren warns of 'massive consequences' if Red Bull broke rules

Red Bull have confirmed the presence of a ride-height device in their cars but said it could not be accessed once the cars were fully assembled




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India vs Great Britain Olympics quarterfinal: Everyone gathered around and worked on the tactics, says Craig Fulton

“Sreejesh is a legend, he is one of the best we have. He is saving us from day one. But when you ask him, he will say it was a team effort, so team first, then individuals,” said Harmanpreet.




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Amit Rohidas on red-card incident: I am indebted to teammates for not once letting me feel ostracized

Rohidas was penalised in the 17th minute of the quarterfinals for a swinging stick that inadvertently struck British forward Will Calnan in the face.




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Jersey No.16 retired in honour of PR Sreejesh




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Pakistan hockey’s long and arduous journey towards redemption and past glory

Among the many factors that point towards the downward spiral since the Asian Games gold in 2010, the structural changes in the feeder system and frequent changes in coaching staff stand out, the ACT bronze might be the first step of a nation trying to dominate a sport it once had




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J-K school girls face online flak for army-sponsored tour




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How to reduce stress levels this March

‘Parents and teachers should stop focussing on results so much and be supportive of students’.




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ICSE, ISC exam results to be declared on May 6




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The leaf detective : how Margaret Lowman uncovered secrets in the rainforest / Heather Lang ; illustrated by Jana Christy

Lang, Heather, 1966- author




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Traffic stopper: AI-powered road discipline

Pushpak AI’s automated system is programmed to curb traffic jams and violations




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Edtechs that cleared the endurance test

Start-ups focused on learning while remaining conservative with cash have not only scaled up but proved profitable




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Efficient reduction of nitrate to ammonia on AuPt@ZIF-8 composite film

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC05045B, Communication
Yijie Yang, Guorui Tang, Xiaoyun Liu, Liu Yang, Ruimin Gao, Cheng-Peng Li
The nitrate reduction represents a sustainable strategy for water denitrification. Herein we design ZIF-8 coated porous AuPt alloy composite film for electrocatalytic nitrate reduction with superior ammonia yield of (131.5...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Varied CO2 photoreduction activity over UiO-66-NH2 with different aggregation morphology

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04919E, Communication
Shuran Zhang, Yan-Hong Zou, Hai-Ning Wang, Guangjuan Xu, Wei Xie, Na Xu, Yanhong Xu, Yaqian Lan
UiO-66-NH2 with different aggregation morphology are prepared to verify the morphology of photocatalysts could influence the charge transfer. Among them, UiO-66-NH2 with the poor aggregation exhibits superior performances over CO2...
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Supramolecular self-sorting predicted by a simple harmonic oscillator model

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05336B, Communication
Open Access
Adriana Sacristán-Martín, Nerea Álvarez-Llorente, Eric Masson, Alberto Diez-Varga, Héctor Barbero
The self-sorting process of homobimetallic Pt(II) terpyridyl acetylide dimers secured by a pair of Cucurbit[8]uril macrocycles with recognition motif mismatch can be quantified using a model comprising two coupled harmonic oscillators.
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Electrocatalytic reduction of N2 to NH3 by MIL-88 derived pod-like Fe7Se8/C nanomaterials under ambient conditions

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04683H, Communication
Gongyao Nie, Huanhuan Zhang, Lanhua Yi, Xiao Ma, Wei Yi, Jiawei Wan, Yebo Lu, Xingzhu Wang
In this paper, pod-like Fe7Se8/C nanocomposite catalyst materials were prepared by MIL-88 selenide annealing and the as-prepared Fe7Se8/C nanocatalyst exhibited excellent electrocatalytic performance in neutral electrolyte for electrocatalytic nitrogen reduction...
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Zirconium metal–organic framework photocatalysis with TEMPO for blue light-powered aerobic sulfoxidation

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05173D, Communication
Bing Zeng, Yuexin Wang, Kanghui Xiong, Keke Zhang, Siyu Zhang, Xianjun Lang
A catalytic amount of TEMPO, mobile in the reaction medium, enhances the hole transfer of NU-1003 photocatalysis for blue light-powered oxidation of organic sulfides with O2.
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Crystal-Facet Modulated Pathway of CO2 Photoreduction on Bi4NbO8Cl Nanosheets Boosting Production of Value-Added Solar Fuels

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC05581K, Communication
Yong Zhou, Haoqiang Chi, Zhengdao Li, Yong Cai Zhang, Zhigang Zou, Yong Yang, Xinxin Lu, Peiting Hao
Two ultrathin nanosheets of Bi4NbO8Cl were successfully synthesized for photocatalytic conversion of CO2 into solar fuel. featuring differently exposed (001) and (201) facets. In contrast to bulk Bi4NbO8Cl, which produced...
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Engineering biotin anchored-MWCNTs as a superb carrier for facile delivery of the potent Ru(II)-N^N scaffold in breast cancer cells

Chem. Commun., 2024, 60,13376-13379
DOI: 10.1039/D4CC04276J, Communication
Lavanya Thilak Babu, Nilmadhab Roy, Tiasha Dasgupta, Sreejani Ghosh, Ramasamy Tamizhselvi, Priyankar Paira
This article portrays the construction of biotinylated-MWCNTs for SMVT-guided delivery of a potent Ru(II)-scaffold into MCF7 cells.
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Universal synthesis of pure-phase IB-group Sn-based alloys with modulable electrocatalytic CO2 reduction products

Chem. Commun., 2024, 60,13436-13439
DOI: 10.1039/D4CC05317F, Communication
Luyao Yang, Wenqing Zhang, Ximei Lv, Qianqian Zhao, Xiaojing Liu, Shulin Zhao, Yuhui Chen
A universal method for synthesizing a range of pure-phase IB-group Sn-based alloy catalysts (Cu3Sn, Ag4Sn, and AuSn) for electrochemical reduction of CO2.
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Ultrafine PtCo alloy nanoparticles integrated into porous N-doped nanosheets for durable oxygen reduction reaction

Chem. Commun., 2024, 60,13432-13435
DOI: 10.1039/D4CC04661G, Communication
Baoliang Chen, Lei Zhao, Zhaozhao Zhu, Pei Xiong, Zhao Li, Jun Song Chen, Lanlan Li, Rui Wu
The PtCo–CoNC–P catalyst, featuring sub-3 nm small-size PtCo alloy nanoparticles integrated into a porous nitrogen-doped nanosheet, exhibits exceptional durability after 30 000 cycles of accelerated durability tests.
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Bioinspired hydrogels: polymeric designs towards artificial photosynthesis

Chem. Commun., 2024, 60,13314-13324
DOI: 10.1039/D4CC04033C, Feature Article
Open Access
Reina Hagiwara, Ryo Yoshida, Kosuke Okeyoshi
This Feature Article outlines the design of polymer networks for water splitting induced by visible light to develop artificial chloroplasts. The network serves as a mediator for photoinduced electron transfer among precisely organised molecules.
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An effective orange-red solution-processed circularly polarized organic light-emitting diode

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC04938A, Communication
Junqing Wang, Xiaoyi Lai, Yongzhi Zhou, Lei Hua, Weiguo Zhu, Pengfei Duan, Yafei Wang
Two orange-red emission circularly polarized thermally activated delayed fluorescence emitters (R)-ad-PXZ/(S)-ad-PXZ were synthesized. The solution processable device exhibits the maximum external quantum efficiency of 9.0% and gEL value of 10−3.
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A MOF-derived CuO/TiO2 photocatalyst for methanol production from CO2 reduction in an AI-assisted continuous flow reactor

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05008H, Communication
Bhavya Jaksani, Ruchi Chauhan, Switi Dattatraya Kshirsagar, Abhilash Rana, Ujjwal Pal, Ajay K. Singh
An AI-assisted continuous flow reactor for CO2 reduction to methanol using a MOF-derived CuO/TiO2 photocatalyst.
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