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A Comprehensive Guide for Accurate Conformational Energies of Microsolvated Li+ Clusters with Organic Carbonates

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03487B, Paper
Arseniy A. Otlyotov, Andrey Moshchenkov, Timofey P. Rozov, Anna A. Tuma, Alexander S. Ryzhako, Yury Minenkov
Organic carbonates and their mixtures are frequently used in electrolyte solutions in lithium-ion batteries. Rationalization and tuning of the related Li+ solvation processes are rooted in the proper identification of...
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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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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...
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Structural Distortion Driven Polaronic Transport and Table-like Magnetocaloric Properties in Polycrystalline Tb0.7Sr0.3MnO3 compound

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03760J, Paper
Dipak Mazumdar, I. Das, Kalipada Das
This research mainly explores the structural, magnetic, magneto-transport, and magnetocaloric properties of the polycrystalline Tb0.7Sr0.3MnO3 compound. The results reveal a significant modification of the compound’s ground state with increasing the...
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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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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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Simulation study of the conformation and dynamics of substrate-supported ring and linear polymer films

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02794A, Paper
Jianhua Huang, Hongzhu Ji, Jin Zhang, Zhunpeng Wang
Ring polymers in substrate-supported films exhibit stronger adsorbability, less deformation, and similar dynamics suppression compared to linear polymers.
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Deciphering the spectroscopic and thermodynamic aspects of binding of biologically important antioxidants with the alkali induced state of human serum albumin

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03636K, Paper
Anjali Maheshwari, Nand Kishore
Protein–ligand interactions are crucial for developing and identifying novel therapeutic targets.
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Improved perovskite crystallization by antisolvent engineering in tin-perovskite photovoltaics

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02655A, Paper
Xin Zhang, Yu Liu, Xinyao Chen, Chunqian Zhang, Jigang Wang, Jin Cheng, Junming Li
By adding an appropriate proportion of DMS to the anti-solvent, the DMSO remaining in the tin-based perovskite films can be effectively extracted, resulting in films with better crystallography, and the devices have lower trap densities.
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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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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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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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Uniaxial Tensile Strain Impact on 1T-NbS2 Monolayers as Cathode Material for Lithium-Sulfur Batteries

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03156C, Paper
Shanling Ren, Xiaocong Tan, Xin Huang, zhihong yang, Yunhui Wang
In this work, we report our study on asymmetrical Janus TiSSe monolayers as cathode materials for lithium-sulfur batteries by first-principles calculations, encompassing adsorption, catalytic, and conductive properties. The results indicate...
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Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03453H, Paper
Lan Yi, Jinwen Wang, Jixing Liu, Hao Luo, Xiaoqin Wu, Wen-Ying Li
The mechanism of a deep eutectic solvent consisting of choline chloride and glycerol (ChCl/GLY) for extracting phenolic compounds from coal tar was theoretically studied using density functional theory and molecular...
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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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‘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




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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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Old Mahabalipuram Road, a late-night food haven for the young and old




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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

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Sanjeev Abhyankar’s Deepavali concert in Hyderabad

The musical concert at 6am will have a combination of classical and devotional songs




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Chennai | Catch Aladdin live as Union Christian School brings the magic to Museum Theatre

Get ready to be swept away on a magical journey as the timeless tale of Aladdin comes to life on stage




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Thoughtfully curated Deepavali hamper guide for Visakhapatnam

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



  • Life & Style

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Handmade and hand-painted diyas for Deepavali

Meet these women whose handcrafted and hand-painted diyas will light up homes this Deepavali



  • Life & Style

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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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Festive decor trends highlight contemporary aesthetics and craftsmanship

Curating a home today goes beyond conventional decor. It is about telling a story through accents, blending nostalgia with contemporary aesthetics, and celebrating craftsmanship



  • Homes and gardens

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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



  • Life & Style

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Dress up tangerines for Diwali

Red and white combinations are big this season, say the founders of Iris Lane as they share tablescaping hacks for Diwali



  • Homes and gardens

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The 2024 Diwali home edit

Amp up the festive spirit with taash inspired cushions, Parsi Gara linen, and golden cloth chandeliers



  • Homes and gardens

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Thiruvananthapuram is set for Deepavali with handmade lanterns, and hampers with festive treats

Home cooks and craftspersons in Thiruvananthapuram have a rich spread of goodies and artefacts for Deepavali




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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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Indian contemporary art on show at Lalit Kala Akademi in Chennai

From bright expressionism to figurative sculptures, diverse work of five Indian contemporary artists populate Lalit Kala Akademi




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The Lab in Goa spotlights cocktails with stories and local culture

Tucked into a new boutique hotel, Amaraanth, The Lab is Goa’s latest cocktail address. Try red amaraanth, a local curry and sarsaparilla in cocktails with meaningful backstories that spotlight the local culture




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How Studio Saar’s The Third Space in Udaipur spotlights the power of community 

Drawing from Udaipur’s traditional havelis, The Third Space in Udaipur aims at being a space for locals to engage in a range of workshops and activities



  • Life & Style

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Cyrus Broacha decodes Deepavali at Mumbai’s Malabar Hill

Everyone and their mother puts up a Deepavali special during this festive season. Our columnist, however, is determined to stand out



  • Life & Style

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From Lollapalooza to the Cherry Blossom festival, here is a list of India’s top music festivals to look forward to

Missed out on the Coldplay tickets? There’s lots more coming up, starting with Maroon 5 in December. Plan for the months ahead with our line-up of the top festivals that promise thrilling performances and immersive experiences




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Forest guide at Thattekkad Bird Sanctuary, Sudha Chandran, speaks of a lifetime in bird watching

Winner of the PV Thampy Memorial Endowment Award, Sudha Chandran, on her deep-rooted connection with the forest



  • Life & Style

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Millenials and Gen Z choose crochet, knitting, and tufting over doomscrolling

Need a break from your electronic devices? An increasing number of millenials and the Gen Z are now taking to fun, crafty hobbies which include knitting, crochet, and tufting



  • Life & Style

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Trapping the swirling waters




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Remembering a hotelier and a gentleman




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Climbing up the wall

Vertical gardens can breathe life into smaller urban spaces. Teja Lele Desai finds out how




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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.




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Empowering ultrathin polyamide membranes at the water–energy nexus: strategies, limitations, and future perspectives

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00803G, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Pulak Sarkar, Chenyue Wu, Zhe Yang, Chuyang Y. Tang
This review details the design and creation of ultrathin polyamide membranes with significant enhancement in water permeance along with the limitations and potential strategies to empower their efficacy in ionic and molecular separations.
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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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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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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.
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Low oxidation state and hydrido group 2 complexes: synthesis and applications in the activation of gaseous substrates

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D4CS00097H, Review Article
Matthew J. Evans, Cameron Jones
This review summarises advances in the chemistry of low-oxidation state and hydrido group 2 metal complexes, focussing on their use for the reductive activation of feed-stock gaseous small molecules, and their subsequent transformation into value added products.
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