RSC – Phys. Chem. Chem. Phys. latest articles- Electrocatalytic Activity of PtAuPd/C Nano Multi-Principal Element Alloy Catalyst towards Oxygen Reduction Reaction June 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01935D, PaperHui Li, Zhiwei Zhang, Lianke Zhang, Hualiang Ni, Haiying Qin, Jing Zhang, Hong Zhong Chi, Jun-Jing HeDeveloping highly stable, low-platinum electrocatalysts is crucial for advancing fuel cell technology. In this study, a PtAuPd/C nano multi-principal element alloy catalyst was synthesized by a carbothermal shock method. The...The content […]Hui Li
- Heterostructured CoFe/Co nanoalloys encapsulated in N-doped carbon as bifunctional oxygen-electrode catalysts for Zn-air batteries June 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00941C, PaperXiao-Wei Song, Min Lin, Hui Zhao, Ruoxuan Sun, Ye-Bin GuanDeveloping bifunctional oxygen electrocatalysts based on non-precious elements for the air electrodes of rechargeable Zn-air batteries (ZABs) remains a significant challenge. Herein, by adjusting the Co precursor content, we synthesized...The content of this RSS Feed (c) The Royal […]Xiao-Wei Song
- Accurately predicting the thermal conductivity of boron arsenide due to phonon anharmonic renormalization: A critical revisit June 19, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01538C, PaperYongjun Wu, Yan Zhang, Zhen TongCurrently theoretical works fail to accurately reproduce experimental results of lattice thermal conductivity of boron arsenide (BAs, both the nature one or the isotopically enriched one). We investigate the microscopic...The content of this RSS Feed (c) The Royal Society of ChemistryYongjun Wu
- Photon upconversion sensitized by earth-abundant transition metal complexes June 19, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00333D, Review Article Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Pengyue Jin, Cui WangSensitized triplet–triplet annihilation upconversion (sTTA-UC) is a powerful method for light harvesting and energy conversion. Photosensitizers based on modern earth-abundant transition metal complexes promise a bright future for […]Pengyue Jin
- Eco-friendly gemini ionic liquid as a corrosion inhibitor for carbon steel in petroleum pipelines June 18, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00349K, PaperAshraf M. Ashmawy, Yousef A. Selim, M. Abd-El-Raouf, Kh. Zakaria, Yasser M. Moustafa, Ahmed Z. Sayed, Odeh A. O. Alshammari, Reda Abdel-HameedWe conducted an experiment to test the effectiveness of a new gemini ionic liquid, labeled as N1,N1,N3,N3-tetramethyl-N1,N3-bis(4-nitrobenzyl) propane 1,3-diaminium chloride, in prohibiting carbon steel corrosion in […]Ashraf M. Ashmawy
- Probing “hydridic hydrogen bonds” using energy decomposition analysis based on absolutely localized molecular orbitals June 18, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01581B, PaperDavid W. Roberts, Yuezhi MaoThe concept of "hydridic hydrogen bonds (HBs)" was recently proposed by Hobza and co-workers (Civiš et al., J. Am. Chem. Soc., 2023, 145, 8550) to describe X–H···Y interactions where the...The content of this RSS Feed (c) The Royal Society of ChemistryDavid W. Roberts
- Probing the Hydroxyl in [2,2,2]-Cryptand/KF/Choline Chloride Non-Covalent Host-Guest Complex in Solution by 19F-NMR Spectroscopy: Structural Correlation and Thermodynamic Reversal of Host-Guest Configurations in Solution and in the Gas Phase June 18, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01548K, PaperSo Yeon Lee, Young-Ho Oh, Han Bin Oh, Sungyul LeeWe study the structures of the [2,2,2]-cryptand/KF/choline chloride ([2,2,2]/KF/ChCl) non-covalent host-guest complex in solution using 19F-NMR spectroscopy. We examine the environment around the hydroxyl group in the ChCl guest, to...The content of this RSS Feed (c) The Royal […]So Yeon Lee
- Variable-temperature token sampling in decoder-GPT molecule-generation can produce more robust and potent virtual screening libraries June 18, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00692A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mauricio CafieroToken generation in generative pretrained transformers (GPTs) that produce text, code, or molecules often use conventional approaches such as greedy decoding, temperature-based sampling, or top-k or top-p techniques. This work...The content […]Mauricio Cafiero
- Superconducting VF with Unusual Delocalized Electrons under High Pressure June 18, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02282G, PaperJianyan Lin, Siyu Liu, Yuan Yuan, Guangmin Yang, Chunyu LiuSuperconductivity has been commonly found in vanadium (V) compounds, such as V-H, V-O, and V-N compounds, but with the exception of fluorides to date. Therefore, the study of V-F system...The content of this RSS Feed (c) The Royal […]Jianyan Lin
- Mechanistic Diversity in the Reactive Adsorption of Chlorine Trifluoride on Monohydrogenated Silicon June 18, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01331C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Henry Thake, Stephen J. JenkinsWe present first-principles molecular dynamic simulations of chlorine trifluoride impinging upon the monohydrogenated Si{001} surface. Our computed trajectories reveal a rich variety of reactive adsorption events, most of […]Henry Thake
- A combined DFT calculation and experimental study of the mechanism of the SCR of NOx by NH3 over Fe-doped CoMn2O4 June 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01422K, PaperYulong Deng, Jiacheng Zheng, Wenting Chen, Xu Wang, Chengliao Deng, Xiaoming Cai, Jinming Cai, Honglin TanNH3 selective catalytic reduction (SCR) is a promising method for NOx removal, but its low-temperature effectiveness and narrow operating window limit industrial use.To cite this article before page numbers are assigned, use […]Yulong Deng
- Harnessing electrochemical CO2 reduction and assisted water electrolysis via constrained thermodynamic modeling June 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01408E, PaperJinuk Choi, Hyojung Lim, Subramani Surendran, Seonghyeon Park, Junho Shim, Gyoung Hwa Jeong, Uk SimElectrochemical CO2 reduction reaction (CO2RR) and assisted water electrolysis (AWE) using organic compounds offer promising pathways for sustainable energy conversion.To cite this article before page numbers are assigned, use the DOI form of […]Jinuk Choi
- Low energy pathways lead to self-healing defects in CsPbBr3 June 17, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01641J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Kumar Purshottam Miskin, Yi Cao, Madaline Marland, Farhan Shaikh, David T. Moore, John Marohn, Paulette ClancySelf-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin […]Kumar Purshottam Miskin
- Fullerene-enhanced Raman scattering: ZnO-covered C60 as ultrasensitive CO gas sensor June 17, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04884A, PaperADALBERTO ZAMUDIO, S. J. Guevara-Martínez, Jaime Gustavo Rodríguez-Zavala, R. A. Guirado-LópezWe present extensive density functional theory (DFT) calculations dedicated to analyze the stability and Raman response of ZnO-covered C60 fullerenes. The zinc oxide coating does not wet the carbon surface...The content of this RSS Feed (c) The […]ADALBERTO ZAMUDIO
- A theoretical investigation of thermally activated delayed fluorescent palladium(II) complexes for organic light emitting diodes June 17, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00732A, PaperZhiye Zhu, Zishuo Zhang, Chaoliang Zhao, Wanzhen LiangIt is of great importance and worthy of efforts to shed light on the structure-property relationship and microscopic mechanism of thermally activated delayed fluorescence (TADF) emitters with high quantum yield...The content of this RSS Feed (c) The Royal Society of […]Zhiye Zhu
- Nonlinear optical spectroscopy of new squaraine derivatives with high potential for multidisciplinary applications June 17, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00144G, PaperGeorge V. Klishevich, Volodymyr O. Hryn, Anton O. Kostetskyi, Iaroslav B. Kuziv, Igor Ya. Dubey, Yuri P. Piryatinski, Nataliia V. Bashmakova, Andriy M. Dmytruk, Viktor M. Kadan, Ivan V. Blonskyi, Mykhailo V. BondarNew symmetrical anilinosquaraine derivatives with four hydroxyl groups in the molecular core were synthesized and […]George V. Klishevich
- Large Negative Poisson's Ratios and Multiple Single-Spin Dirac Cones in 2D VOX (X = F, Cl, Br, I) Monolayers June 17, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01514F, PaperShuzhen Li, Huabin Gong, Yanju Ji, Ying Chen, Qiang Zhang, Han Gao, Bo Yang, Mingwen ZhaoHalf-metallicity and negative Poisson's ratio (NPR) are critical physical properties of two-dimensional (2D) materials. In this work, using first-principles calculations, we predicted a new class of stable 2D non-planar materials:...The content of […]Shuzhen Li
- Oxidation reduces spin-orbital coupling to achieve robust fluorescent emission in halogen substituted dithieno[3,2-b:2′,3′-d]thiophene June 17, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01121C, CommunicationHuimin Liu, Zeyan Zhuang, Yawen Hou, Yujiao Zhu, Ruofeng Xu, Bin Chen, Rong Hu, Zujin ZhaoThe development of reliable and feasible strategy for constructing organosulfur luminogens bearing good performance is highly desirable. Traditional organosulfur luminogens with large spin-orbit coupling (SOC) always possess weak emission both...The content of […]Huimin Liu
- Optical properties of sarcosine crystal under hydrostatic pressure: a DFT-based computational study June 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01046B, PaperGeanso M. de Moura, Sérgio Alves de Azevedo, Julio Ricardo Sambrano, Mateus R. Lage, Adenilson O. dos Santos, Stanislav R. Stoyanov, T. Andrade-FilhoOrganic crystals have become attractive for applications as nonlinear optical materials due to their nonlinear susceptibility, optical transparency, and other properties that can be tuned […]Geanso M. de Moura
- Complex active site structures influence absorption spectrum of Chrimson wild type and mutants June 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00762C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Katharina Spies, Beatrix M. Bold, Marcus ElstnerActive site dynamics and H-bonding tune Chrimson spectra, revealed by QM/MM simulations.To cite this article before page numbers are assigned, use the DOI form of citation […]Katharina Spies
- Electrocatalytic Activity of PtAuPd/C Nano Multi-Principal Element Alloy Catalyst towards Oxygen Reduction Reaction June 19, 2025
