RSC – Phys. Chem. Chem. Phys. latest articles- A simplified theoretical model to describe the melting of metal nanocrystals Tháng 6 28, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01786J, PaperXiaobao Jiang, Rui GaoAccurate prediction of the thermal stability of nanocrystals is of great significance for their synthesis, the design of multifunctional quantum devices, and the assessment of device service life. In this...The content of this RSS Feed (c) The Royal Society of ChemistryXiaobao Jiang
- K2LiXH6 (X = Zr, Mn) double perovskite hydrides for hydrogen storage: a DFT and AIMD investigation Tháng 6 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) Tháng 6 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
- Thermally insulating and multifunctional glass fiber-silica aerogel composites via in situ growth Tháng 6 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
- Structural hysteresis in dilute aqueous electrolytes from path-dependent ion pairing Tháng 6 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
- Generalized Suzuki-Chin Factorization in Bosonic Path Integral Molecular Dynamics Tháng 6 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 Tháng 6 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 Tháng 6 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
- UV photo-uncaging of Ru(II)-polypyridyl bioconjugates in high vacuum Tháng 6 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
- Correction: Evolutionary aspect of spike glycoprotein’s conformational dynamics Tháng 6 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
- Prediction of diffusion coefficients in mixtures with tensor completion Tháng 6 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
- Synergistic Dual Steric-Electronic Effects of Bay-Substituents on Singlet Fission in Perylene Diimide Derivatives Tháng 6 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
- Mutations in the WFYY motif alter human PrimPol activity: structural insights from atomistic MD simulations Tháng 6 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
- Weakly Protonated Polyethylenimine Induces SiC Flocculation in Alkaline Suspensions Tháng 6 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
- Stark absorption spectroscopy of flavin mononucleotide and derivatives of pyrene, xanthene, phenoxazine, and thienotetracene Tháng 6 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
- Thermally activated defect tolerance of the oxygen vacancies in CeO2 revealed by machine-learning molecular dynamics Tháng 6 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
- Low-Temperature C-C Coupling of CH4 and CO2 over Rh1/UiO-66-H Single-Atom Catalyst: insight from DFT calculations Tháng 6 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
- Disruption of chain structures leads to ultralow lattice thermal conductivity of A2SnS5 (A = Sr, Ba) Tháng 6 24, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01706A, PaperZhiping Fang, Hui Zhang, Ning Wang, Shuli Li, Yanchun Xu, Yanhui Liu, Tian CuiLow lattice thermal conductivity is a crucial property of crystalline materials in thermoelectric and thermal-insulation applications. This work employs density functional theory to systematically study the thermal transport properties of...The content of this RSS […]Zhiping Fang
- Stress dependent thermoelectric properties in blue-phosphorene-nanoribbon-based heterojunctions Tháng 6 24, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01713D, PaperHan-Rui Deng, Shi-Hua Tan, Ben-Gang Bao, Dan Wu, Gui-Hong Wu, Xiao-Fang PengMechanical strain is a powerful degree of freedom for modulating the thermoelectric performance of quantum structures. Herein, combining density functional theory and the nonequilibrium Green’s function method, we systematically investigate...The content of this RSS Feed (c) […]Han-Rui Deng
- Activation of Methane by the Tantalum Trioxide Anion, TaO3– Tháng 6 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
- A simplified theoretical model to describe the melting of metal nanocrystals Tháng 6 28, 2026
