RSC – Phys. Chem. Chem. Phys. latest articles- Phase equilibria and thermodynamic properties of the nickel(II) methanesulfonate–methanesulfonic acid–water system January 20, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03992D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Femke Derison, Xu Jia, Luc Van Meervelt, Koen Binnemans, Rayco LommelenSolid–liquid equilibria and thermodynamic modeling of Ni(CH3SO3)2–H2O–MSA systems reveal three distinct hydrates and enable accurate prediction of phase behavior using the OLI-MSE […]Femke Derison
- Tunable Solvent-Induced Gelation of Dipeptide-based Gelators: Exploring Role of Solvent and Acid Concentration January 20, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03810C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Henna Rahkola, Efstratios Sitsanidis, Romain Chevigny, Maija NissinenThe tunability of solvent-induced gelation mechanism using tert-butyl (tBu) containing solvents and two tBu-protected dipeptide precursor gelators (Boc-Phe-Phe-OtBu 1 and Boc-Leu-Phe-OtBu 2) is reported. Gelation […]Henna Rahkola
- Expanding Aromaticity Tests to Include Lowest-Lying Triplet Excited States and Charged and Heterocyclic Rings January 20, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04577K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Maria Cabrero-Martí, Miquel SolàAromaticity is a pivotal concept in chemistry arising from electron delocalization in closed-loop systems that confers extra energetic stabilization. Its direct observation is not possible, making its quantification challenging. […]Maria Cabrero-Martí
- A dynamically reconfigurable terahertz metasurface enabled by hybrid Ge2Sb2Te5 and VO2 phase-change materials January 20, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04476F, PaperGuan Wang, Mingna Chu, Jijuan Jiang, Yang Jia, Jia Liu, Hailong Yu, Hongyan Meng, Wenqiang ShiA multifunctional terahertz metasurface is proposed, which is designed based on temperature-controllable phase-change materials.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this […]Guan Wang
- Correction: Azothiophene-based molecular switches: influence of substituent position and solvent environment on photophysical behavior January 20, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP90009G, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Xin Zhang, Konstantinos T. Kotoulas, P. M. Anuththara Bandaranayake, Dilani Chathumalee, Nuha Ehsan, Patrick R. Huddleston, John D. Wallis, Carole C. PerryTo cite this article before page numbers are assigned, use the […]Xin Zhang
- Electronic structure and magnetothermal properties of the Janus VSeTe monolayer manipulated by carrier doping January 20, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03517A, PaperYue Yang, Shuai-Kang Zhang, Jun-Kang Jiang, Cui-E Hu, Hua-Yun Geng, Xiang-Rong ChenThis study demonstrates that the electronic structure and magnetothermal response of the Janus VSeTe monolayer are effectively manipulated through carrier doping.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Yue Yang
- Rational design of metal-single-atom decorated CaTaO2N as multifunctional photocatalysts for water splitting and CO2 reduction January 20, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP05040E, PaperAnjie Yue, Huan Zhang, Yue Liu, Xin ZhouPerovskite oxynitrides, exemplified by CaTaO2N, have emerged as promising visible-light photocatalysts for solar fuel generation, including overall water splitting and CO2 reduction. Loading cocatalysts is a proven strategy to enhance...The content of this RSS Feed (c) The Royal Society of […]Anjie Yue
- Astrochemistry Prefers the Biomolecule: Isomer-Selective Production of Ethanolamine (HOCH2CH2NH2) in Interstellar Model Ices January 19, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04639D, PaperJoshua H. Marks, Anatoliy A Nikolayev, Jia Wang, Ivan Antonov, Alexander Mebel, Ralf I. KaiserA crucial molecule in the chemistry of life, ethanolamine (HOCH2CH2NH2) is among the most prevalent biomolecules. It serves as a ubiquitous hydrophilic head group for the molecules comprising cellular membranes...The content of this […]Joshua H. Marks
- Ultrafast Dynamics and Excited-State Trapping in [3.3]Paracyclophane January 19, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04083C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Muhammad Tahir Hafeez, Rafael S. Mattos, Lea Ibele, Mario BarbattiParacyclophanes are rigid, three-dimensional frameworks in which two benzene rings are held in a parallel, stacked arrangement by short aliphatic linkers. Their derivatives […]Muhammad Tahir Hafeez
- Comparative molecular dynamics simulations of charged solid-liquid interfaces with different water models January 19, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03058G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mahdi Tavakol, Kislon VoïtchovskyAqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial […]Mahdi Tavakol
- DFT investigation of AunMo (n = 2–12) clusters: the barrierless hydrogen adsorption behavior of Au9Mo January 19, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04022A, PaperNgo Thi Lan, Nguyen Van Dang, Nguyen Thi Mai, Son Tung Ngo, Nguyen Thanh TungReaction pathway and relative energies (eV) for H2 dissociative adsorption on Au9Mo, with transition and intermediate states as TSi and Ii. A submerged barrier of 0.04 eV is required for dissociation process.To cite […]Ngo Thi Lan
- Advancing Density Functional Tight-Binding Method for Large Organic Molecules through Equivariant Neural Networks January 19, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00038J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Leonardo Medrano Sandonas, Mirela Puleva, Zekiye Erarslan, Ricardo Parra Payano, Martin Stoehr, Gianaurelio Cuniberti, Alexandre TkatchenkoSemi-empirical quantum-mechanical (QM) methods have become valuable tools for studying complex (bio)molecular systems due to their balance […]Leonardo Medrano Sandonas
- Dopant Distributions and Band-Edge Positions in Sr-Doped NaTaO3 : A First-Principles Study January 19, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04385A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ryusei Morimoto, Hiroki Uratani, Hiroshi Onishi, Hirofumi SatoSr doping is known to enhance the water-splitting activity of NaTaO3 photocatalyst and is often accompanied by surface segregation of Sr, yet the electronic-structural origin […]Ryusei Morimoto
- Beyond Metal-Centric Catalysis in Dual-Atom Catalyst: Bridge N Sites Drive Dehydrogenation via Co-Cu Synergy January 19, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03710G, PaperJin Zhang, XiaoLi Chen, Yuxuan Wu, Fang-Fang Wang, De-Li ChenDual-atom catalysts (DACs) have emerged as a promising platform for tailoring the electronic properties of isolated metal sites in (de)hydrogenation reactions. However, the molecular-level identification of true active sites in...The content of this RSS Feed (c) The Royal […]Jin Zhang
- Comprehensive Insights into the hydrogen storage, mechanical, structural, thermodynamics, electronic and optical attributes of (Li/Na/K)PH 6 for renewable energies January 19, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04257G, PaperHudabia Murtaza, Qurat Ul Ain, Junaid Munir, Hamid M. Ghaithan, Aziz A. Aziz, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid, Abdullah AldwayyanThe increasing interest in perovskite hydrides is attributed to their promise as efficient high-capacity hydrogen storage materials. This study present a detailed investigation of the […]Hudabia Murtaza
- Experimental demonstration of enhanced displacement by phase separation in a two-dimensional milli-model in viscously unstable fluid displacement January 19, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP01894C, PaperShunta Kiuchi, Yuichiro Nagatsu, Takahiko Ban, Manoranjan Mishra, Ryuta X. SuzukiWe performed displacement experiments in the fully miscible, immiscible and partially miscible systems using a cell that emulates the geometry of porous media. We find the displacement area increases with increasing the degree of phase separation.To cite […]Shunta Kiuchi
- Ionic liquid conductivity models by symbolic regression January 19, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04143K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Isak Bengtsson, Patrik JohanssonAnalytical models found by symbolic regression indicate that a structural diffusion mechanism is responsible for the ion transport in ionic liquids.To cite this article before page numbers are assigned, […]Isak Bengtsson
- Effect of bridge type on electronic structure and rectification in molecular junctions January 19, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03687A, PaperMorad M. El-Hendawy, Hend S. Abd Elkhair, Mahmoud M. A. MohamedThe type of molecular bridge strongly affects rectification, with σ-bridges outperforming π-bridges or direct links. Transport calculations show the 2A–σ–2D junction is the most efficient molecular diode.To cite this article before page numbers are assigned, use the […]Morad M. El-Hendawy
- High-entropy FeCoNiCrCe layered double hydroxides by facile pulse current electrodeposition as high performance electrocatalysts for the oxygen evolution reaction January 19, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04024H, PaperXinyu Yang, Qianqiao ChenA high-entropy strategy can promote the electrocatalytic activity of catalysts through a synergistic electronic environment.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 of ChemistryXinyu Yang
- From Adiabatic to Diabatic Representation: An ab initio Investigation of the LiS Molecule January 19, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04173B, PaperSana Akkari, zrafi wissem, Mohamed Bejaoui, Hela Ladjimi, Jamila Dhiflaoui, Józef E. Sienkiewicz, Hamid BerricheIn this study, we present a high-level theoretical investigation of the electronic structure and nonadiabatic dynamics of the LiS molecule. High-precision adiabatic potential energy curves (PECs) for the lowest electronic...The content of this […]Sana Akkari
- Phase equilibria and thermodynamic properties of the nickel(II) methanesulfonate–methanesulfonic acid–water system January 20, 2026
