RSC – Phys. Chem. Chem. Phys. latest articles- Theoretical design of high-dual-sensing-performance sensors based on a magnetoplasmonic nanostructure Tháng mười một 22, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02591E, PaperXiaofeng Bai, Jingjing Sun, Yupan YunThe ability to sense multiple parameters simultaneously is essential for developing intelligent and adaptive sensing systems in dynamic environments. In this work, we theoretically design a multilayered magneto-plasmonic structure that...The content of this RSS Feed (c) The Royal Society of ChemistryXiaofeng Bai
- Unveiling the role of the amino nitrogen–ruthenium cooperation effect in methanol steam reforming reaction via hydride transfer mechanism and Marcus theory Tháng mười một 21, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP02503F, PaperKoushik Makhal, Bhabani S. MallikA DFT-guided methanol steam reforming reaction is performed to gain mechanistic insight into the reaction using Ru-PNNP pincer catalysts.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society […]Koushik Makhal
- Fe-N-C Electrocatalysts Derived from 1,10-Phenanthroline-Iron Complex: Kinetic Insights for Acidic Oxygen Reduction Reaction Tháng mười một 21, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03000E, PaperMatheus Martins, Bianca Tainá Ferreira, Carlos Sant'ana Vasconcellos, Nelson A. Galiote, Fabio Henrique Barros De Lima, Fritz HugueninIron-nitrogen-carbon (Fe-N-C) electrocatalysts have emerged as promising alternatives to platinum for the oxygen reduction reaction (ORR) in acidic media.Herein, we report the synthesis of an Fe-N-C catalyst via impregnation and...The […]Matheus Martins
- Prediction of Electronic and Magnetic Characteristics in Al- and Ga-Doped Single-Walled SiC Nanotubes: Ab Initio Study Using DFT Tháng mười một 20, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03523F, PaperVusala Nabi Jafarova, Raida Ibaeva, Sevda Sabir Rzayeva, Khayala Ajdar Hasanova, Meftun Aliyev, Ionut-Cristian Scurtu, Adrian Popa, Octavian Narcis VOLINTIRUWe investigate the effects of Al and Ga defects on the electronic, magnetic, and structural stability of single walled (6,0) SiC nanotubes (SWSiCNTs) through density functional theory simulations. […]Vusala Nabi Jafarova
- A Theoretical Investigation on Mechanistic and Kinetic Study of 2,2,3,3,4,4,5,5-Octafluorocyclopentanol with OH Radicals and Cl Atoms and Its Implications in New Particle Formation. Tháng mười một 20, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02637G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Suresh Tiwari, Ranga SubramanianFluorinated alcohols are used in various industrial applications, including coatings, paints, adhesives, polymers, waxes, polishes, and the cleaning of electronic components. Consequently, these compounds are released into the atmosphere […]Suresh Tiwari
- Resolving s-trans-dominant ionization dynamics in tiglic aldehyde using VUV-MATI spectroscopy and PES analysis Tháng mười một 20, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03603H, PaperSung Man Park, Chan Ho KwonTiglic aldehyde (TA), an α,β-unsaturated aldehyde distinguished by an α-methyl substituent, exhibits rich conformational and electronic behavior, thereby rendering it of particular interest in the contexts of atmospheric chemistry, photochemistry,...The content of this RSS Feed (c) The Royal Society of ChemistrySung Man Park
- Computational Investigation of Coordinating Electrolytes with Vanadium Ions in Redox Flow Batteries Tháng mười một 20, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03216D, PaperChristopher Samuel Mills, Anna L. GardenThe solvation environments of the vanadium ions central to vanadium redox flow battery (VRFB) operation (V2+ , V3+ , VO2+ , and VO2+) in the presence of common supporting electrolytes:...The content of this RSS Feed (c) The Royal Society of ChemistryChristopher Samuel Mills
- Challenges and Breakthroughs in Purely Organic TTA-UC: The Central Role of Heavy-Atom-Enhanced Thermally Activated Delayed Fluorescence Photosensitizers Tháng mười một 20, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03609G, Review ArticleChanghong Chen, Shigang Wan, Yizhong Shi, Changqing YeTriplet-triplet annihilation upconversion (TTA-UC) mechansim, a process that converts low-energy photons into higherenergy emissions, has attracted considerable interest in photophysics and photochemistry due to its potential applications. Thermally activated delayed...The content of this RSS Feed (c) The Royal Society […]Changhong Chen
- Active learning-enhanced neuroevolution potential for predictive modeling of UO2 thermophysical properties Tháng mười một 20, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03760C, PaperJunYing Zhong, Lei Zhang, Tao BoAccurately characterizing the temperature dependence of UO2 thermal conductivity is crucial for evaluating its performance under nuclear reactor operating conditions. However, experimental measurements are costly, density functional theory (DFT) calculations...The content of this RSS Feed (c) The Royal Society of ChemistryJunYing Zhong
- Structural and chemical properties of Pt-rich PtxZry nanoalloys Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02864G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Luis M. Molina, Julio A. AlonsoDensity Functional Theory (DFT) simulations have been performed to study the structure and physico-chemical properties of bimetallic PtxZry nanoclusters, for stoichiometries rich in platinum, and sizes ranging […]Luis M. Molina
- Exploring the adsorption of Gemcitabine on silicon nanotubes using density functional theory Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP03730A, PaperSaleh S. Alarfaji, Ume Kalsoom, Rabia Gilani, Muhammad Isa KhanThis study employs density functional theory (DFT) to investigate Gemcitabine (GEM) adsorption on single-walled silicon nanotubes (SWSiNTs) in vacuum and aqueous media for potential drug delivery applications.To cite this article before page numbers are assigned, use the DOI […]Saleh S. Alarfaji
- Water–ethanol separation with Janus tip charged carbon nanotubes Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP03818A, PaperYûi Ono, Eiji Yamamoto, Kenji YasuokaJanus tip charged carbon nanotubes (CNTs) exhibit strong molecular selectivity for water while largely excluding ethanol in the CNT interior, indicating their potential for efficient water–ethanol separation.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Yûi Ono
- Boosting Photocatalytic Hydrogen Evolution Through a Z−scheme BlueP/GaGeNO van der Waals Heterostructure Design Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03878B, PaperFrancis Opoku, Eric Selorm Agorku, Albert Aniagyei, Penny P GovenderCreating efficient photocatalytic water−splitting materials with optimal band gaps in stacked two−dimensional structures is essential for sustainable hydrogen production and energy utilization. This study investigates the BlueP/GaGeNO van der Waal...The content of this RSS Feed (c) The Royal […]Francis Opoku
- Role of two conserved water molecules in the catalytic pocket of Thymidylate Synthase from Mycobacterium tuberculosis Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02744F, PaperPallav Sengupta, Priyadarshi SatpatiThymidylate synthase from Mycobacterium tuberculosis (MtbThyX) is a key enzyme and a promising target for drug development. While specific inhibitors are not yet available, research in this area is crucial....The content of this RSS Feed (c) The Royal Society of ChemistryPallav Sengupta
- An X-ray Scattering and Quasielastic Neutron Scattering Study on the Structure and Dynamic Properties of Low-Temperature Methanol Confined in Ordered Microporous Carbon and Mesoporous Organosilica Pores Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03868E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Hongyan Liu, Zhuanfang Jing, Keke Cai, Yongquan Zhou, Koji Yoshida, Takeshi Yamada, Toshio YamaguchiWe utilized the large-angle X-ray scattering (LAXS) and quasielastic neutron scattering (QENS) to measure the structure and dynamic properties […]Hongyan Liu
- Mechanically Robust PVA/SA Semi-IPN Hydrogel for Higheffective Temperature-Triggered Linagliptin Delivery Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03379A, PaperYue Wang, Guineng Li, Yeying Li, Mutiao Yao, Qiaobo Wang, Liang Peng, Hua GuHydrogels with excellent mechanical properties and high drug-delivery capacity are highly advantageous for wound healing applications. However, reconciling mechani-cal properties with drug-delivery performance remains challenging. Herein, a semi-interpenetrating polymer network...The content of this RSS […]Yue Wang
- Hidden fully-compensated ferrimagnetism Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03770K, PaperSan-Dong GuoIncorporating zero-net-magnetization magnets that exhibit spin-splitting into spintronics delivers key advantages: faster switching dynamics, greater immunity to destabilizing fields, lower power consumption, and markedly improved overall efficiency. The collinear magnets...The content of this RSS Feed (c) The Royal Society of ChemistrySan-Dong Guo
- Tailoring Electronic and Thermoelectric Properties of The SnSe Monolayer via Vacancy Defects: Insights from Density Functional Theory Tháng mười một 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03391H, PaperErik Bhekti Yutomo, Suci Faniandari, Muhammad FahmiVacancy-defect engineering has been recognized as an effective strategy for tailoring the electronic and thermoelectric properties of 2D materials. In this study, we employed density functional theory (DFT) to investigate...The content of this RSS Feed (c) The Royal Society of ChemistryErik Bhekti Yutomo
- Unique 2D TMXTe Monolayers (TM = Ti, Zr, Hf; X = Si, Ge) as High-Efficiency Electrocatalysts for the Oxygen Reduction Reaction: A Theoretical Study Tháng mười một 18, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP04045K, PaperWansuyun Shang, Wenqiong Gou, Mingyue Lv, Guangtao Yu, E Yang, Lizhi Jiang, Wei ChenDeveloping cost-effective electrocatalysts for the oxygen reduction reaction (ORR) is critical for advancing hydrogen fuel cells. This study systematically investigates, via density functional theory (DFT), a promising class of ORR...The content of this RSS […]Wansuyun Shang
- Electron Spin-Lattice Relaxation in Triplet-State Oligoacenes: A First-Principles-Based Approach Tháng mười một 18, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02338F, PaperKatsuki Miyokawa, Yuki KurashigeOrganic chromophores in photo-excited triplet states can transiently exhibit uneven population distribution among spin sublevels, which is called spin polarization. Spin polarization can be realized even at room temperature and...The content of this RSS Feed (c) The Royal Society of ChemistryKatsuki Miyokawa
- Theoretical design of high-dual-sensing-performance sensors based on a magnetoplasmonic nanostructure Tháng mười một 22, 2025
