vi

Magneto-optical properties of heavily Fe-doped GaAs: a density functional approach

Phys. Chem. Chem. Phys., 2024, 26,27510-27518
DOI: 10.1039/D4CP03101F, Paper
J. Zarpellon, D. H. Mosca, J. Varalda
Heavily Fe-doped GaAs, investigated using a DFT approach, reveals a spin polarized electronic band structure correlated with magnetic circular dichroism and complex Kerr and Faraday rotation angles in agreement with some previous experiments.
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vi

Diffracting molecular matter-waves at deep-ultraviolet standing-light waves

Phys. Chem. Chem. Phys., 2024, 26,27617-27623
DOI: 10.1039/D4CP03059A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ksenija Simonović, Richard Ferstl, Alfredo Di Silvestro, Marcel Mayor, Lukas Martinetz, Klaus Hornberger, Benjamin A. Stickler, Christian Brand, Markus Arndt
We demonstrate an optical 266 nm beamsplitter for molecular matter-waves, observing effects of optical molecular properties in the gas phase such as absorption cross section and polarisability.
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vi

Fundamental basis of mechanochemical reactivity

Phys. Chem. Chem. Phys., 2024, 26,27245-27247
DOI: 10.1039/D4CP90153C, Editorial
Adam A. L. Michalchuk, Francesco Delogu
This themed collection includes a collection of articles on the fundamental basis of mechanochemical reactivity.
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vi

Insights of the peroxychloroformyl radical ClC(O)OO via microwave spectrum

Phys. Chem. Chem. Phys., 2024, 26,27669-27676
DOI: 10.1039/D4CP03506B, Paper
Ching-Hua Chang, Wen Chao, Cheng-Han Tsai, Mitchio Okumura, Frank A. F. Winiberg, Yasuki Endo
Pure rotational spectra of trans-ClC(O)O2 (left) and cis-ClC(O)O2 (right), and the potential energy curve connecting the two conformers. The energy diagram and the observed transitions for the trans-ClC(O)O2 are also shown.
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vi

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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vi

Dynamics of ionic liquids by means of nuclear magnetic resonance relaxation – overview of theoretical approaches

Phys. Chem. Chem. Phys., 2024, 26,27248-27259
DOI: 10.1039/D4CP03183K, Review Article
Danuta Kruk, Elzbieta Masiewicz, Roksana Markiewicz, Rajendra Kumar Singh
Nuclear magnetic resonance relaxometry probes the translational and rotational dynamics of ionic liquids. To take advantage of this unique experimental potential, appropriate theoretical models are needed.
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

A theoretical investigation on the OER and ORR activity of graphene-based TM–N3 and TM–N2X (X = B, C, O, P) single atom catalysts by density functional theory calculations

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03779K, Paper
Jiaxiang Wu, Erjun Kan, Cheng Zhan
Promising ORR/OER single atom catalysts have been designed in the form of TM–N2X via DFT simulation.
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vi

Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Phys. Chem. Chem. Phys., 2024, 26,27567-27582
DOI: 10.1039/D4CP02806F, Paper
D. Bostan, B. Mandal, D. Babikov
When the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

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...
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

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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vi

Influence of symmetry breaking on the absorption spectrum of crystal violet: from isolated cations at 5 K to room temperature solutions

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03825H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Alexander Schäfer, Samuele Giannini, Dmitry Strelnikov, Theresa Mohr, Fabrizio Santoro, Javier Cerezo, Manfred M. Kappes
Theoretical and experimental spectroscopy of crystal violet resolves the influence of temperature and symmetry breaking on absorption properties in different environments.
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vi

Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP04028G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lucas Araujo, Marco A. C. Nascimento, Thiago M. Cardozo, Felipe Fantuzzi
SCGVB calculations show that in noble gas hydride ions NgH+ (Ng = He–Ar), energy well formation is driven by quantum interference. At equilibrium bond lengths, HeH+ and ArH+ exhibit covalent Ng+–H bonds, while NeH+ possesses a dative Ne → H+ bond.
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vi

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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vi

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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vi

Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03677H, Paper
Francielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.
{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

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...
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

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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vi

Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03237C, Paper
Amin Kiani, Wentong Zhou, Lawrence M. Wolf
The development and application of intermolecular interaction potential maps to rationalize a range of interactions at the DFT level using suitable probes is described.
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vi

Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03303E, Paper
Eline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De Vleeschouwer
The NLO response of hexaphyrins is traced back to its driving forces using kernel ridge regression and explainable machine learning. Orbital and charge-transfer based features play a key role, as opposed to aromaticity and geometrical descriptors.
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vi

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...
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

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

vi

‘A Song From Where I Live’: Visual narrative dipped in nostalgia

Architects and authors Smrithi Devakumar and Anusha Veluswamy on ‘A Song From Where I Live’ and their idea of picture books for all ages




vi

Say ‘I do’ at these off-beat wedding venues like vineyards, trains, and museums

From heritage mansions to sunny beaches, we find examples of unique locations where you can tie the knot



  • Life & Style

vi

Chennai | Memories and mothers are the centre of this exhibition-performance by Nimi Ravindran

Nimi Ravindran decides to open her Pandora’s box to mediate on memories and mothers at this exhibition-performance 




vi

Thoughtfully curated Deepavali hamper guide for Visakhapatnam

These Visakhapatnam-based enterprises have curated sustainable Deepavali hampers spreading festive joy with handmade gifts



  • Life & Style

vi

Kochi-based brand Papier Culture revives the ancient art of paper making

Papier Culture, founded by Hilonee K Shah, makes sustainable products with recycled paper



  • Life & Style

vi

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



  • Life & Style

vi

How to Survive a Client Meeting When They Say ‘Make It Pop’!!!!

As a graphic designer, you've probably heard the three little words that can strike terror into the hearts of even the most seasoned creatives: “Make it pop.” These words are so vague, so void of meaning, yet so charged with expectation that they deserve their own horror film.




vi

Double-cavity cucurbiturils: synthesis, structures, properties, and applications

Chem. Soc. Rev., 2024, 53,3536-3560
DOI: 10.1039/D3CS00961K, Review Article
Qing Li, Zhengwei Yu, Carl Redshaw, Xin Xiao, Zhu Tao
This review article presents the structures, properties, and the emerging applications of a subset of cucurbit[n]uril-type receptors that have two cavities.
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

Emerging polymeric materials for treatment of oral diseases: design strategy towards a unique oral environment

Chem. Soc. Rev., 2024, 53,3273-3301
DOI: 10.1039/D3CS01039B, Review Article
Open Access
Bo Jia, Beibei Zhang, Jianhua Li, Jinlong Qin, Yisheng Huang, Mingshu Huang, Yue Ming, Jingjing Jiang, Ran Chen, Yufen Xiao, Jianzhong Du
We highlight the recent progress and design strategies of polymeric materials with tailored functions to overcome the highly movable and wet, microbial and inflammatory environment in the oral cavity for treatment of oral diseases.
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

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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vi

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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vi

SERS-based microdevices for use as in vitro diagnostic biosensors

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01055D, Review Article
Sungwoon Lee, Hajun Dang, Joung-Il Moon, Kihyun Kim, Younju Joung, Sohyun Park, Qian Yu, Jiadong Chen, Mengdan Lu, Lingxin Chen, Sang-Woo Joo, Jaebum Choo
This review explores various microdevices developed for applying SERS technology to in vitro diagnostics and delves into their clinical applications.
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vi

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.
The content of this RSS Feed (c) The Royal Society of Chemistry




vi

Peptide-based self-assembled monolayers (SAMs): what peptides can do for SAMs and vice versa

Chem. Soc. Rev., 2024, 53,3714-3773
DOI: 10.1039/D3CS00921A, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Carlos Redondo-Gómez, Paula Parreira, M. Cristina L. Martins, Helena S. Azevedo
Self-assembled monolayers (SAMs) based on peptides represent a reproducible platform for screening and studying peptide functions and facilitating their translation into multidisciplinary applications.
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vi

Degradable biomedical elastomers: paving the future of tissue repair and regenerative medicine

Chem. Soc. Rev., 2024, 53,4086-4153
DOI: 10.1039/D3CS00923H, Review Article
Ben Jia, Heyuan Huang, Zhicheng Dong, Xiaoyang Ren, Yanyan Lu, Wenzhi Wang, Shaowen Zhou, Xin Zhao, Baolin Guo
This review critically analyzes degradable biomedical elastomers, focusing on their degradation, synthesis, microstructure, and role in tissue repair. It guides experts in balancing degradation with tissue repair for improved applications.
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vi

Progress and perspectives on iron-based electrode materials for alkali metal-ion batteries: a critical review

Chem. Soc. Rev., 2024, 53,4154-4229
DOI: 10.1039/D3CS00819C, Review Article
Junzhe Li, Chao Wang, Rui Wang, Chaofeng Zhang, Guanjie Li, Kenneth Davey, Shilin Zhang, Zaiping Guo
This review critically evaluates recent advances in iron-based electrode materials and applications in alkali metal ion batteries, covering chemical synthesis, structural design, and modification strategies, with insights into future directions.
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vi

MOTORSPORTS | Aditya, Virender seize overall lead in MMSC South India Rally




vi

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

Pérez remains convinced the team is united.




vi

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.




vi

Lando Norris earns 1st career F1 victory by ending Verstappen's dominance at Miami

Lando Norris needed 110 starts and a mistake by Max Verstappen to earn his first ever Formula 1 race and end Verstappen’s dominance at the Miami Grand Prix




vi

Max Verstappen wins 3rd straight Canadian Grand Prix for 60th Formula 1 victory

Verstappen finished more than three seconds ahead of McLaren's Lando Norris in the 70-lap race




vi

Formula One frenzy: an overview of events, past, present, and future




vi

Hamilton ends win drought with record ninth British victory

Mercedes driver’s last win before Silverstone was in Saudi Arabia on Dec. 5, 2021, and Sunday was a record-extending 104th of his career




vi

Indian National Motorcycle Racing Championship | Chiranth Vishwanath secures two pole positions




vi

Indian F2 driver Kush Maini survives scary crash in Baku, penalised post race

The rear of Maini's car was totally destroyed by the impact of the crash and fortunately, he came out of it unscathed




vi

Ruhaan, Veer and Aqil drive to victories

The second race was more eventful, in which Pariat collided with Alibhai.




vi

Lando Norris cruises to victory at Singapore Grand Prix to cut Max Verstappen's F1 lead

Verstappen came in second for Red Bull after a race that was largely uneventful after he held off Lewis Hamilton into the first corner at the start




vi

Verstappen made to complete a day of community service for swearing

Say what




vi

Verstappen's Brazil victory silences critics, impresses rivals as he closes in on 4th F1 title

Max Verstappen delivered one of the best performances of his career to move up from 17th at the start and clinch victory