RSC – Phys. Chem. Chem. Phys. latest articles- Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics December 17, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03611A, PaperTyler Walker, Ke Yuan, Sai Adapa, Andrew G Stack, Stephan IrleIon sorption extent and mechanism depend in part on the mineral surface termination, which can be highly complex. Variations in surface functional groups, particularly with defect density and surface roughness,...The content of this RSS Feed (c) The […]Tyler Walker
- A STUDY OF FRENKEL FREQUENCY AND HEAT CAPACITY AS A FUNCTION OF PRESSURE AND TEMPERATURE USING A NEW APPROACH TO THE PHONON THEORY OF LIQUIDS December 17, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04026D, PaperMesut Yılmaz Esmer, Bahtiyar MamedovBased on the Maxwell relationship and experimental viscosity data, the phonon theory of liquids can provide a temperature-dependent description of liquid heat capacity that is consistent with experimental data. However,...The content of this RSS Feed (c) The Royal Society of ChemistryMesut Yılmaz Esmer
- Concerted proton transfer in homogeneous and heterogeneous cyclic hydrogen-bonded clusters of H2O, HF, and HCl December 17, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03769G, PaperMax R. Tucker, Yuan Xue, Nathan R. Speake, Eden Nickolson, Jeremy M. Carr, Gregory S. TschumperReactants, transition states, and products of clusters of homogeneous and heterogeneous clusters of HF, H2O, and HCl have been investigated.To cite this article before page numbers are assigned, use the DOI form […]Max R. Tucker
- Non-adiabatic quantum dynamics of polycyclic aromatic hydrocarbons exhibiting anti-Kasha emission from the S2 state December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03865K, PaperNikita Shekhovtsov, Mark B BushuevThe non-adiabatic quantum dynamics of four prototypical polycyclic aromatic hydrocarbons (PAHs) exhibiting anti-Kasha emission from the S2 state, i.e. 3,4-benzopyrene, 3,4 benzotetraphene, 1,12-benzoperylene and 2' methyl-1,2-benzanthracene, has been investigated using...The content of this RSS Feed (c) The Royal Society of ChemistryNikita Shekhovtsov
- Photopolymerizing carbazole-based monomers in dilute media: prototyping organic wires with nanoscale thickness control. December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03995A, PaperJennifer Calderon-Mora, Ali Dabbous, Baptiste Maillot, Rasta Ghasemi, Jean Frédéric Audibert, Fabien Miomandre, Vitor BrasilienseDirect laser writing of conductive materials is a highly desirable route for quickly prototyping organic circuits on a flexible manner. In this paper, we extend the scope of such methodologies...The content of this […]Jennifer Calderon-Mora
- Conformations of Semiflexible Ring Polymers December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04589D, PaperSumit Kumar, Parbati BiswasWe investigate the conformational properties of semiflexible ring polymers theoretically within the principles of optimized Rouse-Zimm theory. Semiflexibility is implemented by imposing topological constraints on the directions and orientations of...The content of this RSS Feed (c) The Royal Society of ChemistrySumit Kumar
- Scalar and fully relativistic pressure and temperature-dependent ab-initio thermodynamics study of simple cubic polonium December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP02302E, PaperBalaram Thakur, Xuejun Gong, Andrea Dal CorsoThe ab-initio thermodynamic properties of simple cubic polonium (α-Po) were studied within the quasi-harmonic approximation (QHA), where both lattice vibrations (phonons) and electronic excitations contributions are included in the Helmholtz...The content of this RSS Feed (c) The Royal Society of ChemistryBalaram Thakur
- Enhanced SHG efficiencies in V-Shaped ferrocene appended pyrimidinium salt using salt methodology with theoretical insights December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03646A, PaperNallasamy Palanisami, V. S. ChithraThe enhanced second-harmonic generation (SHG) effect was observed in the V-shaped ferrocene appended methylated pyrimidinium salt (2) than in the corresponding pyrimidine chromophore (1). Although the pyrimidine chromophore (1) was...The content of this RSS Feed (c) The Royal Society of ChemistryNallasamy Palanisami
- Applying R–Matrix Theory to Atom–Molecule Inelastic Collisions: the case study of H2O+H December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04501K, PaperRicardo Manuel García-Vázquez, Lisan David Cabrera-Gonzalez, Otoniel Denis Alpizar, Philippe Halvick, Thierry StoecklinThe present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism. The proposed methodology establishes a rigorous framework for treating...The content of this RSS Feed […]Ricardo Manuel García-Vázquez
- Computational insights into Ru(II)–coumarin complexes as potential anticancer agents: a DFT, QTAIM, NCI-RDG, molecular docking and molecular dynamics approach December 16, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03171K, PaperPratyashee Barukial, Rajib Nandi, Manazira Ahmed, Rituraj Barman, Tamal Banerjee, Bipul BezbaruahRu(II) complexes are explored as promising anticancer agents because of their significant bioactivity, selective cytotoxicity, and ability to induce apoptosis, while coumarin ligands further enhance their therapeutic potential.To cite this article before page numbers are assigned, […]Pratyashee Barukial
- Investigating unusual photoluminescence from the excited state in a DCM derivative and its application in lighting devices December 16, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03290C, CommunicationAbid Ali, Anastasiia S. Kozlenko, Ilya V. Ozhogin, Tomas Vincze, Martin Weis, Farman AliWe explored anti-Kasha photophysics, revealing dual-emissive mechanisms in pyrene-DCM derivatives for optoelectronic devices.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Abid Ali
- Disorder and damage recovery in irradiated lithium oxide December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03223G, PaperMikhail Lavrentiev, Neil Allan, Olivia HawkinsWe assess the disorder created in lithium oxide, an important candidate material for tritium breeding in fusion nuclear reactors, by high-energy neutron bombardment. Steinhardt order parameters distinguish the different local...The content of this RSS Feed (c) The Royal Society of ChemistryMikhail Lavrentiev
- Molecular dynamics simulation study on the growth of CO2 hydrate from high-concentration NaCl solutions December 16, 2025Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03116H, CommunicationRonghui Sun, Zhen Fan, Xin Zheng, Changyu Sun, Shouwei Zhou, Qingping LiThe influences of NaCl concentrations of 1–5 mol% on the growth kinetics of CO2 hydrates and the structural characteristics of the as-formed solid products are investigated through molecular dynamics simulations.To cite this article before page numbers […]Ronghui Sun
- One Electron Be-Be π bond December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03570H, PaperPalash J Thakuria, Amit Das, Kangkan Sarmah, Ankur Kanti GuhaMetal-metal bonding has attracted chemists for a long time. One such intriguing example is beryllium-beryllium bond. Herein, ab initio quantum chemical calculations reveal the formation of one electron π bond...The content of this RSS Feed (c) The Royal […]Palash J Thakuria
- Optimizing Nitrogen Dopants in Carbon for Effective and Selective Two-Electron Water Oxidation to H2O2 December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03835A, PaperJiaxiang Qiu, Jinlong Wu, Zhongti Sun, Ying Wang, Yangyang WanHydrogen peroxide (H2O2) is a sustainable oxidant with wide applications in energy and environmental technologies, yet its current anthraquinone-based synthesis is energy-intensive and environmentally hazardous. Electrochemical two-electron water oxidation (2e-...The content of this RSS Feed (c) The Royal […]Jiaxiang Qiu
- Effects of Substrate Length and Active-Site Residue on Catalytic Function of Fatty Acid Photodecarboxylase December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03675E, PaperMin-Shih Su, Ya-Ting KaoFatty acid photodecarboxylases (FAPs) utilize blue light to convert fatty acids into Cn-1 hydrocarbons and CO2, providing a sustainable route to photobiocatalytic fuel production. Despite increasing interest, substrate-dependent phenomena—such as...The content of this RSS Feed (c) The Royal Society of ChemistryMin-Shih Su
- Molecular Origin of High-Concentration Cellulose Dissolution in Organic Acid Media: A Combined Experimental and Computational Study December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04137F, PaperKanta Hayashi, Tomoya Tashiro, Tomohiro Hashizume, Takashi Watanabe, Kenta FujiiHigh-molecular-weight cellulose (CL) is generally insoluble in most common solvents due to its dense hydrogen-bonding network. In this study, we investigate the molecular origin of cellulose dissolution in two simple...The content of this RSS Feed (c) The Royal […]Kanta Hayashi
- Engineering High Thermoelectric Performance in Homobilayer WS 2 Through In-plane Rotational Symmetry Breaking December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04158A, PaperSani Abdulkarim, Yi Wang, Yuqiang Wu, Sajid Ali, Mengtao SunIn this study, we investigate the influence of in-plane rotational symmetry breaking on the thermoelectric properties of homobilayer WS 2 using first-principle calculations combined with non-equilibrium Green's function approach. The...The content of this RSS Feed (c) The Royal […]Sani Abdulkarim
- Quantum Anomalous Hall Effect in Two-dimensional Ferromagnetic NpF Monolayer with High Curie Temperature December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP02271A, PaperYuqing Mao, Jie Li, Xiaokang Xu, Xinghao Chang, Yuxuan Liu, Ailei He, Xiuyun ZhangThe quantum anomalous Hall (QAH) effect remains a hot topic due to its potential applications in quantum computing and low-energy electronics. Here, based on first-principles calculations and symmetry analysis, we...The content of this RSS […]Yuqing Mao
- Theoretically designing of polar van der Waals heterostructure for photocatalytic overall water splitting December 16, 2025Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04252F, PaperSiwei Lin, Jie Shen, Rui Xiong, Yinggan Zhang, Libin Chen, Cuilian Wen, Baisheng SaConventional photocatalysts for overall water splitting face significant material selection constraints due to stringent bandgap requirements. To address this limitation, we propose an innovative strategy utilizing the intrinsic built-in electric...The content of this RSS […]Siwei Lin
- Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics December 17, 2025
