RSC – Phys. Chem. Chem. Phys. latest articles- Thermodynamics of the glycerol oxidation reaction: effect of temperature, pH, applied potential, and concentration March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP05002B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Andrés F. Pérez-Torres, Roel van de Krol, Marco Favaro(Photo)electrochemical glycerol oxidation (GOR) offers a promising route to pair H₂ production with the upgrading of low-value organics into valuable chemicals, yet its implementation […]Andrés F. Pérez-Torres
- Effects of hydrogen-bonding properties of formamide on complex formation with zinc(II) ion in ionic liquid [C2mIm][TFSA] March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04085J, PaperMikio Maseda, Toshiyuki TakamukuIn bis(trifluoromethylsulfonyl)amide (TFSA−)-based ionic liquid (IL), 1-ethyl-3-methylimidazolium TFSA− ([C2mIm][TFSA]), the complex formation of zinc(II) ion (Zn2+) with molecular liquid (ML) of formamide (FA) has been observed using 1H, 13C, and...The content of this RSS Feed (c) The Royal Society of ChemistryMikio Maseda
- Towards a theoretical understanding of excitonic properties of phthalocyanine thin films. I. Low-temperature exciton absorption spectra March 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04079E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sanghita Sengupta, Zheng Pei, Chance Lander, Carly R. Wickizer, Yu Homma, Hadi Afshari, Yuezhi Mao, Pengfei Huo, Yu Zhang, Sergei Tretiak, Lloyd A. Bumm, Madalina I. Furis, Yihan ShaoSimulated absorption spectra of […]Sanghita Sengupta
- Enhanced conductivity in Mo- and W-doped Bi4Nd6O15-type structure compounds March 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04661K, PaperEkaterina I. Orlova, Egor D. Baldin, Elena P. Kharitonova, Nikolay V. Lyskov, Vasiliy O. Yapaskurt, Valentina I. VoronkovaEnhanced conductivity in Mo- and W-doped Bi2O3-related ionic conductors.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Ekaterina I. Orlova
- Development of conductive PVA polymer using Co(II)Li(I)-enriched metallohydrogel filler for soft electrochemical applications March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03649F, CommunicationBharat Kumar Sahu, Gaurav Tiwari, Sakshi Tiwari, Mrigendra DubeyA Li+ -enriched Co2+ containing conductive STL-Co metallohydrogel (2% w/v) has been synthesized with an objective to engineer a PVA polymer- metallohydrogel composite for the fabrication of soft electrochemical devices....The content of this RSS Feed (c) The Royal Society […]Bharat Kumar Sahu
- Machine Learning for Accelerated Prediction of Size Distributions of Spherical Nanoparticles from Small-Angle X-ray Scattering March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04166J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Qiaoyu Guo, Fei Xie, Zhe Sun, Xuechen Jiao, Wancheng YuSmall-angle X-ray scattering (SAXS) is widely used for characterizing the particle size distribution (PSD) at the mesoscale. Conventional extraction of PSD from SAXS […]Qiaoyu Guo
- Investigation of topological nodal line phonons in rhenium-based alkali metal oxides (AReO 4 ; A = Na, K, Rb) using first principle methods March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04188K, PaperMaddileti Sathani , Aiswarya T, Ganapathy Vaitheeswaran, Alfonso Munoz, Daniel Errandonea, Brendan J. KennedyTopological phonons in spinless systems are gaining wide interest, as their symmetry-protected stability not only ensures persistence in crystalline materials but also opens avenues for novel applications in energy transport...The content of this RSS […]Maddileti Sathani
- Chemical Softness as a Predictor for Reactivity at Metal Surfaces March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03378K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Amy Gunton, Stephen J. JenkinsThe problem of identifying and characterising the active sites for heterogeneous catalysis can be addressed by employing descriptors of reactivity, such as the local softness. A new method […]Amy Gunton
- Sources of non-Arrhenius electron transport in bacterial nanowires March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04984A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Kiriko Terai, Peng Zhang, David N BeratanElectron transport in biological redox chains typically follows an Arrhenius law, with rates and conductivities that increase with temperature. Surprisingly, bacterial nanowires show anti-Arrhenius transport. We […]Kiriko Terai
- Electron-Electrophile Coupled Dinitrogen Reduction in a Cerium-Meta-Tetraphenolate System: A Computational Study March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00343E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Shahbaz Ahmad, Polly Louise Arnold, Nikolas KaltsoyannisThe use of lanthanide complexes for catalytic dinitrogen reduction is a new development in homogeneous catalysis. Density functional theory calculations on our recently reported cerium phenolate […]Shahbaz Ahmad
- Exponential convergence of the local diabatic representation for nonadiabatic eigenvalue problems March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03524D, PaperMo Sha, Bing GuThe discrete variable local diabatic representation (LDR) provides a divergence-free framework for exact conical intersection dynamics simulation. In this work, we investigate the convergence with respect to the number of...The content of this RSS Feed (c) The Royal Society of ChemistryMo Sha
- Mechanistic insights into the inhibition of hIAPP fibrillation by amyloidogenic core-derived peptide NFGAILSS using computer simulations March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03150H, PaperTanishka Mehta, Bhupesh GoyalThe fibrillation of human islet amyloid polypeptide (hIAPP) to cytotoxic oligomer species and amyloid fibrils is a significant pathological factor in type 2 diabetes (T2D). Thus, targeting hIAPP fibrillation offers...The content of this RSS Feed (c) The Royal Society of ChemistryTanishka Mehta
- Solvent and pH effects on the ionization potential of bioorganic molecules: A case study of Alanine and Glycine March 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04161A, PaperRavi Kumar, Aryya Ghosh, Nayana Parasuram VavalThe ionization potentials (IP) and double ionization potentials (DIP) of the amino acids alanine and glycine have been studied in the gas phase and a polarizable continuum model (PCM) to...The content of this RSS Feed (c) The Royal Society of ChemistryRavi Kumar
- Exploring americium and curium water clusters: gas-phase structures, solvation numbers, solvent and entropy effects March 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04581A, PaperShu-Wen Zhang, Yu Cheng, Yang-Yang ZhangWe investigated the global-minimum structures, bonding interactions, and solvation behaviors of An(H2O)n3+ (An = Am3+, Cm3+; n = 1–20) using DFT, and large Am(H2O)n3+ clusters (n = 50–600) at the force field level.To cite this article before page numbers are assigned, use […]Shu-Wen Zhang
- Investigating PVC Polymer-Plasticizer Interactions with Atomistic MD Simulations and Potential of Mean Force Calculations March 2, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04798F, PaperSai Athmeeya G Shet, Jan Michael Y. Carrillo, Jacek Jakowski, S S R Kumar Challa, V N Ravi Kishore VutukuriAtomistic molecular dynamics (MD) simulations coupled with potential of mean force (PMF) calculations were employed to investigate the interactions between PVC polymer chains containing 6–20 repeating units and […]Sai Athmeeya G Shet
- Tuning of the spin reorientation and spin switching in Sm-doped NdFeO3 March 2, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03881B, PaperSk Samim Ahammad, C. M. N. Kumar, Michał Rams, Suja ElizabethIn Nd1−xSmxFeO3, Sm substitution shifts the Fe-sublattice spin-reorientation window to a higher temperature; in Nd0.5Sm0.5FeO3, a weak −20 Oe negative-field-cooling bias moves the spin-switching temperature by ∼158 K (175–333 K) at H = 20 Oe.To cite this […]Sk Samim Ahammad
- Controlled hydrothermal growth of uniform rutile TiO 2 nanorod arrays for memristive applications March 2, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00026F, PaperZhiyuan Wang, Xiaohe Zhang, Yong Yang, Xiaobin Zhong, Suping Jia, Zongsheng Zhang, Yuan Gao, Junjie Guo, Xiaoping HanSynthesis of highly uniform rutile TiO 2 nanorod arrays has long been a priority for fabricating the high-performance memristors, given its great potential as active-layer materials in memristive devices. Herein,...The […]Zhiyuan Wang
- Solvent-accelerated photoreduction of Hg(II) dihalides: uncovering solvent-governed and light-triggered mercury chemistry March 2, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04729C, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Donghwan Im, Alekos Segalina, Hyotcherl IheeStrong Hg–solvent interactions in mercury dihalides (HgX2) induce structural distortions and activate a deep-UV solvent-to-solute charge-transfer excitation that localizes excess electron density on Hg, promoting photoreduction in […]Donghwan Im
- Photothermal Reshaping and Cavity Formation in Silica-Coated Gold Nanorods Using Nanosecond Pulsed Lasers March 2, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00240D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tahani Albogami, Lucien Roach, Sarah Alshehri, James McLaughlan, Zabeada Aslam, Zhan Y Ong, Stephen D Evans, Kevin CritchleyThe aspect ratio of Au nanorods can be precisely engineered using near-infrared nanosecond-pulsed laser irradiation, […]Tahani Albogami
- Dissociative charge transfer through a conical intersection: quantum thermal rate constants up to 1000 K for the He+ + H2 → He + H + H+ reaction March 2, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04927J, PaperDario De Fazio, Vincenzo Aquilanti, Carlo PetrongoloIn this work, a previous quantum wave-packet time-dependent study on the charge-transfer dissociation of the H2 by the helium cation is continued, extending the calculation to 8 rotational reactant states and analyzing the main reaction mechanisms.To cite this article before page numbers […]Dario De Fazio
- Thermodynamics of the glycerol oxidation reaction: effect of temperature, pH, applied potential, and concentration March 3, 2026
