RSC – Phys. Chem. Chem. Phys. latest articles- Weakly Protonated Polyethylenimine Induces SiC Flocculation in Alkaline Suspensions June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01571A, PaperYu Wang, Kaihang Yue, Qingyuan Bi, Jian ZhiSilicon carbide (SiC) suspensions exhibit high colloidal stability under alkaline conditions due to their strong negative surface charge (zeta potential < −30 mV), posing significant challenges for solid–liquid separation in...The content of this RSS Feed (c) The Royal Society of […]Yu Wang
- Synergistic Dual Steric-Electronic Effects of Bay-Substituents on Singlet Fission in Perylene Diimide Derivatives June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00642F, PaperXiaotong Zhang, Xinyu Song, Jing Zhao, Yuxiang BuSinglet fission (SF), a carrier multiplication mechanism capable of surpassing the Shockley-Queisser efficiency limit, requires precise balancing of geometric and electronic effects for optimal performance. However, clear molecular design guidelines...The content of this RSS Feed (c) The Royal Society of […]Xiaotong Zhang
- Stark absorption spectroscopy of flavin mononucleotide and derivatives of pyrene, xanthene, phenoxazine, and thienotetracene June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01178K, PaperKatelyn M. Duncan, Cornelius J. van Galen, Karl J. Thorley, Calton J. Millward, Jonathan S. Huff, John E. Anthony, Daniel B. Turner, Robert J. Stanley, Ryan D. PensackWe measure the photophysical and electro-optical properties of six chromophores. Collectively, the results validate our approach, agree with those obtained […]Katelyn M. Duncan
- Mutations in the WFYY motif alter human PrimPol activity: structural insights from atomistic MD simulations June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00786D, PaperSruthi Sudhakar, Vipin Kumar Mishra, S. Harikrishna, Sumon Naskar, P. I. PradeepkumarMutations in the WFYY motif impair the polymerase activity of human PrimPol, an enzyme involved in reinitiating DNA replication at the stalled replication forks, by altering intermodule communication and active site dynamics.To cite this article before […]Sruthi Sudhakar
- Prediction of diffusion coefficients in mixtures with tensor completion June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00732E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Zeno Romero, Kerstin Münnemann, Hans Hasse, Fabian JirasekA hybrid tensor completion method for predicting temperature-dependent diffusion coefficients at infinite dilution in binary mixtures achieves markedly improved accuracy compared to established models across […]Zeno Romero
- Thermally activated defect tolerance of the oxygen vacancies in CeO2 revealed by machine-learning molecular dynamics June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00774K, PaperZohaib Ali, Khuram Ali, Hafeez Anwar, Muhammad ZahidThermal instability and uncontrolled defect dynamics continue to be major obstacles to the reliable functioning of oxide-based energy materials under practical operating conditions.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Zohaib Ali
- Correction: Evolutionary aspect of spike glycoprotein’s conformational dynamics June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP90120D, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Wentao Xu, Tianyu Guo, Haibin SuTo 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 ChemistryWentao Xu
- K2LiXH6 (X = Zr, Mn) double perovskite hydrides for hydrogen storage: a DFT and AIMD investigation June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00059B, PaperMalik Muhammad Asif Iqbal, Muhammad Kaleem, Asif Nawaz KhanK2LiMnH6 exhibits a desorption temperature within the practical hydrogen release window (233–333 K), while K2LiZrH6 shows a slightly higher value, indicating more favorable thermodynamics for the Mn-based hydride.To cite this article before page numbers are assigned, use the DOI […]Malik Muhammad Asif Iqbal
- What is So Special About Benzene? A Comparison of Selected Carbon and Silicon Isomers E6H6 (E = C, Si) June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00587J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Israel Fernandez, Gernot FrenkingQuantum chemical calculations using density functional theory at the BP86/def2-TZVPP level and ab initio methods CCSD(T) and MP2 are reported for the structures of the monocyclic molecules E6H6 (E […]Israel Fernandez
- UV photo-uncaging of Ru(II)-polypyridyl bioconjugates in high vacuum June 25, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00849F, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Marcel Strauss, Yong Hua, Michael Pfeffer, Alfredo Di Silvestro, Philipp Geyer, Marcel Mayor, Markus Arndt, Valentin KöhlerSequential two-photon UV absorption drives efficient pyridine photodissociation from [Ru(tpy)(acac)(py)]+ derivatives in high vacuum.To cite this […]Marcel Strauss
- Structural hysteresis in dilute aqueous electrolytes from path-dependent ion pairing June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01625A, PaperNing Zhang, Shaoheng Wang, Qiongqiong Luo, Jianfeng Tang, Dewen Zeng, Yahui Yang, Quanbao ZhouDilute aqueous electrolyte solutions are typically regarded as rapidly equilibrating systems in which ion-pair structures are uniquely determined by thermodynamic conditions. Here, we show that this assumption does not fully...The content of this RSS […]Ning Zhang
- Thermally insulating and multifunctional glass fiber-silica aerogel composites via in situ growth June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01741J, PaperWangzhe Qu, Fangjun Shao, Jiale Zhang, Wei Ying, Anjie Liu, Jian-Guo WangSilica aerogels are attractive thermal insulators because of their ultralow thermal conductivity. Nonetheless, their practical deployment is often limited by intrinsic brittleness and poor mechanical robustness. A weavable glass-fiber-reinforced silica...The content of this RSS Feed (c) […]Wangzhe Qu
- Generalized Suzuki-Chin Factorization in Bosonic Path Integral Molecular Dynamics June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01731B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jacob Higer, Barak HirshbergModern implementations of path integral molecular dynamics (PIMD) simulations of distinguishable particles frequently make use of high order factorization schemes for the Boltzmann operator to expedite convergence of equilibrium […]Jacob Higer
- Triplet-Pair Character of the 21Ag Dark State of Polyenes June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01090C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Alexandru Gabriel Ichert, William BarfordWe define and calculate the triplet-pair population of the 21Ag dark state in polyenes, as predicted by the π-electron Pariser-Parr-Pople (PPP) model, for chains of 8 to 14 […]Alexandru Gabriel Ichert
- Nano-gold with in situ grown surface charge-layer in organic framework, superlattice-chiral structures, and tailored optical properties June 25, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01259K, PaperSusrutha Bonthu, Surendra Jangu, Shanker RamNano-gold of chiral and superlattice structures is a model system to finely tailor its exotic properties for optical devices, energy harvesters, biosensors, and many other applications. In this view, here...The content of this RSS Feed (c) The Royal Society of ChemistrySusrutha Bonthu
- Integrated First-Principles, SCAPS-1D, and ML framework for Numerical modelling and performance optimization of BaXS3 (X= Zr, Hf) based Perovskite Solar Cells June 24, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01150K, PaperSunidhi Raj, Niladri PatraChalcogenide perovskites (CPs) have recently emerged as a viable alternative for solar cell applications due to their enhanced stability, eco-friendly elemental composition, and potential for more economical, scalable manufacturing. However,...The content of this RSS Feed (c) The Royal Society of ChemistrySunidhi Raj
- Structural trends of tryptophan dimer: hydrogen bonding versus π-stacking from an energy decomposition analysis perspective June 24, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01521B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Rajan Rai, Leah B Casabianca, Justin TalbotIdentifying the energetic and structural properties of amino acid monomers that drive dimer formation can provide key insights into the non-covalent interactions responsible for their association. […]Rajan Rai
- Activation of Methane by the Tantalum Trioxide Anion, TaO3– June 24, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01899H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tatsuya Chiba, Turbasu Sengupta, Shiying Wang, Martin Tschurl, Ulrich Heiz, Shiv N Khanna, Kit BowenTo better utilize abundant supplies of methane, a catalyst is needed that can selectively activate it. Studies of […]Tatsuya Chiba
- Low-Temperature C-C Coupling of CH4 and CO2 over Rh1/UiO-66-H Single-Atom Catalyst: insight from DFT calculations June 24, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01308B, PaperWen-Yue Lv, Chun Zhu, Yufu Zhong, Haiyan Wang, Tao Dong, Ruoya Wang, Jing-Ning Gao, Qian Zhu, Jin-Xia Liang, Jun LiDirect C–C coupling of CH4 and CO2 to CH3COOH is a promising 100% atom-economic route, but kinetically hindered by the high inertness of the two reactants. In this […]Wen-Yue Lv
- Dynamics of CO2 activation by gas-phase transition metal ions: the importance of intersystem crossing June 24, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01235C, Perspective Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Marcel Meta, Yang Liu, Hua Guo, Jennifer MeyerEnergy and angle differential cross sections show a competition between spin changing and conserving pathways for CO2 activation by transition metal ions in the gas […]Marcel Meta
- Weakly Protonated Polyethylenimine Induces SiC Flocculation in Alkaline Suspensions June 25, 2026
