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A gold nanomaterial-integrated distance-based analytical device for uric acid quantification in human urine samples

Analyst, 2024, 149,5518-5526
DOI: 10.1039/D4AN01139B, Paper
Tapparath Leelasattarathkul, Thithawat Trakoolwilaiwan, Kawin Khachornsakkul
A simple and low-cost distance-based paper analytical device (dPAD) was combined with gold nanomaterials for uric acid quantification.
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as

Liquid saliva-based Raman spectroscopy device with on-board machine learning detects COVID-19 infection in real-time

Analyst, 2024, 149,5535-5545
DOI: 10.1039/D4AN00729H, Paper
Open Access
Katherine J. I. Ember, Nassim Ksantini, Frédérick Dallaire, Guillaume Sheehy, Trang Tran, Mathieu Dehaes, Madeleine Durand, Dominique Trudel, Frédéric Leblond
Raman spectroscopy and machine learning is used in combination to detect COVID-19 positive saliva in liquid form.
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as

Electrochemical Sensing of Sodium ions present in Bovine Serum using 4-tert Butylcalix[4]arene as Receptor

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01297F, Paper
Adrian Ebenazer Paul, Gaurav Gaur, Abdullah Alswieleh, Jerry J. Wu, Sambandam Anandan
The concentration of sodium ions can cause severe imbalances (high pressure on blood vessels, swelling of the muscular tissues, and misfunctioning of the whole nervous system) to the system in...
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as

An improved cancer diagnosis algorithm for protein mass spectrometry based on PCA and a one-dimensional neural network combining ResNet and SENet

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN00784K, Paper
Liang Ma, Wenqing Gao, Xiangyang Hu, Dongdong Zhou, Chenlu Wang, Jiancheng Yu, Keqi Tang
An improved cancer diagnosis algorithm for protein mass spectrometry based on PCA and 1D neural network combining ResNet and SENet is proposed and successfully applied to the diagnosis of ovarian cancer with high accuracy and strong fitting ability.
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as

Capillary-flow driven microfluidic sensor based on tyrosinase for fast user-friendly assessment of pesticide exposures

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01203H, Paper
Open Access
Claire E. Hefner, Prakash Aryal, Eric Brack, Todd Alexander, Charles S. Henry
Assessment of pesticide exposure using a fast-flow capillary device (created with Bio.Render.com).
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as

Molecularly imprinted polymer sensors for biomarker detection in cardiovascular diseases

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01103A, Critical Review
Wenteng Tang, Junlei Han, Wenhong Zhang, Huimin Li, Jun Chen, Wei Song, Li Wang
Molecularly imprinted polymer sensors, combined with electrochemical, optical, thermal, and acoustic detection technologies, detect biomarkers for key cardiovascular diseases: coronary artery disease, acute myocardial infarction, and heart failure.
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as

Exploring gunshot residue detection in fingerprints by functionalized particle-coupled matrix-assisted laser desorption/ionization mass spectrometry

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01260G, Paper
Sunil S. Adav, Yan Wen Crystal Tan, Choon Teck Low, Song Wei Loo, Ridhwan Yusoff, Archana Gautam, Yuk Lin Yong, Chiew Yung Yang, Chin Chin Lim, Kee Woei Ng
In firearm forensic investigations, detecting gunshot residue (GSR) is crucial for linking firearms to suspects and determining firing distance for forensic reconstruction.
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as

Structural determination of fructooligosaccharides and raffinose family oligosaccharides using logically derived sequence tandem mass spectrometry

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN00872C, Paper
Chia Yen Liew, Wun-Long Li, Chi-Kung Ni
Logical procedures for structural determination of fructooligosaccharides and raffinose family oligosaccharides.
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as

A Novel Light-Harvesting ZIF-9-TCPP as a Promising FRET-based Ratiometric Fluorescence Probe for Sperm Mobility

Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01305K, Paper
Yi-Xuan Li, Yu-Xuan Dai, Ju-Zheng Wang, Jérôme Chauvin, Xueji Zhang, Serge Cosnier, Robert Marks, Dan Shan
The concentration of zinc ions in semen is significantly correlated to the sperm viability and male fertility. In this work, a reliable ratiometric fluorescence probe (ZIF-9-TCPP) based on the efficient...
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as

Electrochemically modulated surface plasmon waves for characterization and interrogation of DNA-based sensors

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01164C, Paper
Anil Sharma, Thomas Hulse, Aymen H. Qatamin, Monica Moreno, Klester S. Souza, Marcelo B. Pereira, Fabricio S. Campos, Leandro B. Carneiro, Antonio M. H. de Andrade, Paulo M. Roehe, Flavio Horowitz, Sergio B. Mendes
This article focuses on the application of electrochemically modulated surface plasmon waves for structural characterization and for assessing signal transduction performance of redox-labeled DNA-based sensing platforms.
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as

Rapid lung ventilation MRI using parahydrogen-induced polarization of propane gas

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01029A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Md Raduanul H. Chowdhury, Clementinah Oladun, Nuwandi M. Ariyasingha, Anna Samoilenko, Tarek Bawardi, Dudari B. Burueva, Oleg G. Salnikov, Larisa M. Kovtunova, Valerii I. Bukhtiyarov, Zhongjie Shi, Kehuan Luo, Sidhartha Tan, Juri G. Gelovani, Igor V. Koptyug, Boyd M. Goodson, Eduard Y. Chekmenev
The feasibility of ultrafast (1.7 s) ventilation MRI with a 1 × 1 × 50 mm3 voxel size is demonstrated using hyperpolarized propane gas contrast agent in excised rabbit lungs on a 0.35 T clinical MRI scanner without any scanner modification.
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as

Towards high-resolution water isotope analysis in ice cores using laser ablation – cavity ring-down spectroscopy

Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01054J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Eirini Malegiannaki, Pascal Bohleber, Daniele Zannoni, Ciprian Stremtan, Agnese Petteni, Barbara Stenni, Carlo Barbante, Bo M. Vinther, Vasileios Gkinis
A new micro-destructive technique for high-resolution water isotope analysis of ice samples using a Laser Ablation (LA) system coupled with a Cavity Ring Down Spectrometer (CRDS) is presented.
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as

Enter LPG, exit gobar gas



  • A J Vinayak

as

In silico validation of allosteric inhibitors targeting Zika virus NS2B–NS3 protease

Phys. Chem. Chem. Phys., 2024, 26,27684-27693
DOI: 10.1039/D4CP02867H, Paper
Yeng-Tseng Wang, Yuan-Chin Hsieh, Tin-Yu Wu
The Zika virus (ZIKV), a member of the Flaviviridae family, poses a major threat to human health because of the lack of effective antiviral drugs.
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as

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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as

Densification of sodium and magnesium aluminosilicate glasses at ambient temperature: structural investigations by solid-state nuclear magnetic resonance and molecular dynamics simulations

Phys. Chem. Chem. Phys., 2024, 26,27348-27362
DOI: 10.1039/D4CP02431A, Paper
Millena Logrado, Yara Hellen Firmo Gomes, Tomiki Inoue, Shingo Nakane, Yoshinari Kato, Hiroki Yamazaki, Akihiro Yamada, Hellmut Eckert
Superposition of 17O triple-quantum magic-angle spinning NMR spectra of 20MgO–20Al2O3–60SiO2 (MAS**) and 20Na2O–20Al2O3–60SiO2 (NAS**) glasses prepared at ambient pressure (AP) and pressurized and decompressed at 25 GPa at room temperature (HP(25)).
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as

Structural and sorption characteristics of an aerogel composite material loaded with flufenamic acid: insights from MAS NMR and high-pressure NOESY studies

Phys. Chem. Chem. Phys., 2024, 26,27301-27313
DOI: 10.1039/D4CP03217A, Paper
Valentina V. Sobornova, Valeriya V. Mulloyarova, Konstantin V. Belov, Alexey A. Dyshin, Peter M. Tolstoy, Mikhail G. Kiselev, Ilya A. Khodov
The structural and sorption characteristics of a composite material consisting of a silica aerogel loaded with flufenamic acid were investigated using a variety of nuclear magnetic resonance techniques.
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as

Electrochemical system of nitrogen-doped TiO2, Fe–N–C, and copper hexacyanoferrate electrodes for photo-assisted energy conversion in acidic wastewater treatment

Phys. Chem. Chem. Phys., 2024, 26,27498-27509
DOI: 10.1039/D4CP02063D, Paper
Bianca Tainá Ferreira, Matheus Martins, Fritz Huguenin
This study examines the electrochemical performance of nitrogen-doped TiO2, Fe–N–C, and CuHCF electrodes for energy conversion in acidic solution neutralization, capturing 62.9 kJ per mole of protons.
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as

New metallic ice phase under high pressure

Phys. Chem. Chem. Phys., 2024, 26,27783-27790
DOI: 10.1039/D4CP02543A, Paper
Yingying Huang, Liuyuan Zhu, Hanlin Li, Haiping Fang, Ruoyang Chen, Shiqi Sheng
Novel NaO2-Pa3 ice with cubic structure and face-centered cubic sublattice exhibits metallic property, owing to the electron orbital coupling of oxygen atoms in close proximity.
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as

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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as

Theoretical insight into photodeactivation mechanisms of adenine–uracil and adenine–thymine nucleobase pairs

Phys. Chem. Chem. Phys., 2024, 26,27807-27816
DOI: 10.1039/D4CP02817A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Kinga Szkaradek, Robert W. Góra
Ab initio calculations elucidate plausible intramolecular photoinduced relaxation pathways involving ring puckering and an efficient intersystem crossing in A–U and A–T base pairs, potentially hindering electron-driven proton transfer detection.
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as

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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as

Two-dimensional Janus XWZAZ' (X = S, Se, Te; A = Si, Ge; Z, Z' = N, P, As): candidates for photocatalytic water splitting and piezoelectric materials

Phys. Chem. Chem. Phys., 2024, 26,27314-27324
DOI: 10.1039/D4CP03503H, Paper
Zhen Gao, Hongbo Wu, Yao He, Kai Xiong
Janus two-dimensional (2D) materials exhibit strong light absorption and high solar-to-hydrogen conversion efficiency, making them promising candidates for photocatalytic water splitting applications.
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as

Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement

Phys. Chem. Chem. Phys., 2024, 26,27486-27497
DOI: 10.1039/D4CP03233K, Paper
Jon Zubeltzu, Elixabete Rezabal
Improved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.
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as

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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as

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.
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as

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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as

Effects of oxidizer concentration and abrasive type on interfacial bonding and material removal in 4H-SiC polishing processes

Phys. Chem. Chem. Phys., 2024, 26,27791-27806
DOI: 10.1039/D4CP03544E, Paper
Yuqi Zhou, Kezhong Xu, Yuhan Gao, Ziniu Yu, Fulong Zhu
Two different modes of material removal are defined based on the difference in the mode of atom removal, i.e., mechanical removal and removal associated with interfacial bonding.
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as

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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as

Laser-induced fabrication of a supercooled liquid droplet embedded in an ice microcrystal

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03529A, Paper
Shuichi Hashimoto, Takayuki Uwada
Near-IR laser-induced melting of ice microparticles proceeded with formation and growth of liquid domains in the ice lattice, resulting in a liquid droplet encapsulated in a microparticle.
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as

Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02296C, Paper
Open Access
Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’Angelo
An anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.
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as

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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as

Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02137A, Review Article
Yan Zhang, Yan Wang, Cong Qin, Jianliang Cao
The synthesis and modification of BN based nanomaterials for gas sensors is summarized from theory to application.
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as

Insight into the potential of M–NbS2 (M = Pd, Ti and V) monolayers as anode materials for alkali ion (Li/Na/K) batteries

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03744H, Paper
Meixia Xiao, Shuling Xu, Haiyang Song, Zhifei Sun, Jiaying Bi, Beibei Xiao
First-principles calculations were conducted to explore the effects of Pd, Ti and V doping on the performance of NbS2 monolayers as electrode materials for alkali ion batteries.
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as

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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as

Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03014A, Paper
Yinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang, Jianyong Liu
Combustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers.
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as

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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as

Ballistic transport in sub-10 nm monolayer InAs transistors for high-performance applications

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03789H, Paper
Tianruo Xie, Yuliang Mao
The modelling of double gate MOSFETs of monolayer InAsH2 is shown in (a). The corresponding transfer characteristics are shown for (b) n-type and (c) p-type, in which various doping concentrations are chosen.
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as

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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as

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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as

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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as

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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as

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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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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as

A walk down the queer side of Varanasi | Debashish Paul’s first solo exhibition

The artist explores his identity, and highlights self-doubt, desire and societal dissonance through performance images, sketches and sculptures




as

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

as

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

as

For Cyrus Broacha, choosing a therapist is same as choosing a shampoo

He goes for the cheapest and closest one



  • Life & Style

as

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

as

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