RSC – Phys. Chem. Chem. Phys. latest articles- Structures and properties of carbon-doped amorphous silicon as anode for lithium ions battery: A first-principles study April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00511J, Paperwangyang Ruan, Caimeng Yu, Zhe Li, Shu Luo, Daosong Zha, Cen Wang, Min WuSilicon-based materials are considered promising candidates for next-generation lithium-ion battery (LIB) anodes due to their high theoretical specific capacity. However, their significant volume expansion during cycling severely limits their application....The content of this RSS […]wangyang Ruan
- Mayer's Chemical Energy Component Analysis as a tool to identify the factors determining the shapes of potential surfaces of chemical reactions April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04854K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.György LendvayEnergy partitioning is a way to convert the information obtained in numerical quantum chemistry to chemically interpretable, qualitative or semiquantitative information. Such methods may be useful in studying how interactions...The content […]György Lendvay
- Role of the heavy nonmagnetic Cd cation in magnetic anisotropy of d 0 ferromagnetic monolayer TiCdO4 April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00899B, PaperJiazhuang Si, Yaxin Pan, Shichang Yao, Fengzhu Ren, Bing Wang, Jun-Hyung ChoIn d0 ferromagnets, where magnetism arises from spinpolarized p orbitals of light anions, magnetocrystalline anisotropy energy (MAE) is generally weak due to limited spin-orbit coupling (SOC) in the magnetic states....The content of this RSS Feed (c) […]Jiazhuang Si
- Possible outcome of sunlight-promoted photoinductive reactive pathways for the degradation of environmental pollutants 8-nitrofluoranthene and 9-nitrophenanthrene April 8, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04287A, PaperBojana D. Ostojić, Branislav Stanković, Dragana S. Đorđević, Peter SchwerdtfegerThe light-driven photodegradation of pollutants 9-nitrophenanthrene (9NPh) and 8-nitrofluoranthene (8NFlu) is analyzed in detail by electronic structure theory. The results show that 9NPh is more accessible to photodegradation compared to 8NFlu.To cite this article before page numbers are […]Bojana D. Ostojić
- Contrasting Effects of Hydrophobic and Hydrophilic Soft Surfaces on Ice Nucleation April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00378H, PaperPeicai Wu, Quanzi YuanPolyvinyl alcohol (PVA), a widely used synthetic polymer, is known to effectively promote ice nucleation, but the underlying microscopic mechanism has long been controversial. On the basis of experimental evidence...The content of this RSS Feed (c) The Royal Society of ChemistryPeicai Wu
- Exploring the conformation-dependent reactivity and dynamics of a dinucleotide inhibitor of ribonuclease A April 8, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04621A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sudipti Priyadarsinee, Arunendu Das, Srabani TaraphderThe conformations of a dinucleotide molecule, PUA, a highly potent inhibitor of bovine pancreatic RNase A, is screened based on reactivity to identify a closed and an […]Sudipti Priyadarsinee
- A Two-Stage Model of Verwey Transition in Fe3O4: First-Principles Studies April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04316F, PaperHuijian Li, Xiong Yang, Chenxi Hu, Mingrun Du, Bin Zhang, Liying Wang, Xiang LiuFe3O4 undergoes a first-order metal-insulator transition, i.e., the Verwey transition at about 120 K. Despite extensive investigations focus on the Verwey transition, the exact underlying mechanism, particularly the evolution of...The content of this RSS […]Huijian Li
- HEXACHLOROCYCLOTRIPHOSPHAZENE: MACROMOLECULAR ASSEMBLIES IN VAPOR AND CRYSTALLINE PHASES. EXPERIMENTAL AND COMPUTATIONAL APPROACH April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00397D, PaperSemyon Egorov, Elena Yu. Tupikina, Artem SelyutinHexachlorocyclotriphosphazene (HCCP) was obtained as a high-purity single-crystalline material suitable for X-ray diffraction analysis through a simple sublimation procedure under atmospheric pressure and mild heating. Mass spectrometry and quantum-chemical calculations...The content of this RSS Feed (c) The Royal Society of ChemistrySemyon Egorov
- Nitrogen Coordination-Regulated Electronic Structure of V-Based Single-Atom M-N-C for Efficient Sodium Storage April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00261G, PaperWeiyuan Wen, Huiyang Fan, Yucheng Chen, Bo Zheng, Zhu LiuSodium-ion capacitors (SICs) have emerged as highly promising next-generation energy storage devices, but their development is severely restricted by the lack of highperformance anode materials capable of addressing the challenges...The content of this RSS Feed (c) The Royal […]Weiyuan Wen
- Charge density waves and competition between electron-lattice and spin-lattice couplings in semihydrogenated transition metal dichalcogenides April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04922A, PaperWelesson Henrique Natanael Silva, Natália Neme, Matheus Matos, Ricardo Wagner Nunes, Mario S. C. MazzoniIn this work, we apply first-principles calculations to describe the formation of charge density waves in semihydrogenated transition metal dichalcogenides. The effect accompanies structural distortions characterized by triple or double...The content of this […]Welesson Henrique Natanael Silva
- Internal rotation–induced A/E splittings in the methyl rocking band of propylene oxide (ν17 = 1) and refined analyses of the ground and first torsional states (ν24 =1) April 8, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00517A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Karel Vávra, Kateřina Luková, Eileen Döring, Jan Jakob, Thomas Giesen, Guido FuchsThe ro-vibrational spectrum of propylene oxide in the methyl rocking fundamental band ν17 = 1 is reported for the first time, […]Karel Vávra
- Multiconfigurational non-adiabatic molecular dynamics towards photochemical-N2-extrusion reactions in borodiazenes April 7, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00519E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Christian Salguero, Steven A. LopezWe used state-of-the-art quantum-chemical calculations to study the photodenitrogenation of 1-methylborodiazene to borirane. Vertical excitation energy calculations indicate that the S0 → S1 (nN → π*NN) and S0 […]Christian Salguero
- Molecular dynamics study of [EMIM][TFSI]/(Li/Na)TFSI ionic liquids confined in silica pores April 7, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP02926K, PaperSamanvitha Kunigal Vijaya Shankar, Chris Ewels, Jean Le Bideau, Yann ClaveauWe investigate the effects of confinement in hydroxylated silica (MCM41) pores on [EMIM][TFSI] ionic liquids doped with Li+ and Na+ cations using molecular dynamics.To cite this article before page numbers are assigned, use the DOI form of […]Samanvitha Kunigal Vijaya Shankar
- Quantitative analysis of FAI-diffusion in sequentially evaporated FAPbI3 perovskite thin films April 7, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03252K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Tobias Schulz, Matthias Maiberg, Marcel Schrader, Roland Scheer, Paul PistorWe developed a mathematical model to quantify the FAI diffusion within the system PbI2–FAPbI3–FAI using in situ XRD data.To cite this article before […]Tobias Schulz
- Optoelectronic performance of anthracene-based dyes with modified Hagfeldt donors in dye-sensitized solar cells April 7, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP05046D, PaperHaoyu Fan, Songfeng Li, Xiang Meng, Weiwei Pei, Tao Liu, Minxuan Wang, Yuanzuo LiFor anthracene-based organic dyes incorporating modified Hagfeldt donors, the introduction of BTA as an auxiliary acceptor and the implementation of N-substitution strategies provide theoretical support for improving the efficiency of DSSCs.To cite this article […]Haoyu Fan
- A Theoretical Study on the Structural Evolution and Stability of PtxCuy Heteronuclear Clusters Supported on t-ZrO2(101) Surface April 7, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP05039A, PaperWen Li, Jin-Tao Gou, TingHao Liu, Ming-Hui Zhang, HanYun Min, Changwei Hu, Huaqing YangThe supported PtCu bimetallic catalyst, with Pt sites facilitating propane dehydrogenation and Cu sites promoting CO2 activation, is anticipated to exhibit exceptional catalytic performance in the CO2-mediated oxidative dehydrogenation of...The content of this RSS […]Wen Li
- Ultrahigh-Ni cobalt-free ternary cathode LiNi0.9Fe0.05Mn0.05O2: synthesis and electrochemical performance for high-energy density lithium-ion batteries April 7, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00266H, PaperJiatai Wang, Siyu Dong, Jiting Li, Cheng Qing, Guibang Zhang, Jian LiFor the LiNi0.9Fe0.05Mn0.05O2 cathode materials, the initial discharge specific capacities are 163.69, 167.60, and 162.99 mAh g−1, and the capacity retentions are 92.72%, 92.75%, and 87.77% after 100 cycles at 0.5C, respectively.To cite this article before page numbers are […]Jiatai Wang
- Computational Investigation of Covalent Organic Pyrgos[n]cages as Potential Dual Modulators of VEGFR-2 D2-D3 domain and DNA Structural Interfaces April 7, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04983K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Biswajit Mohanty, Parthapratim MunshiAngiogenesis, driven by vascular endothelial growth factor (VEGF) and its receptor VEGFR-2 domain D2-D3 (VEGFR-2D23) signaling, plays a central role in tumor vascularization and progression. In this multiscale computational […]Biswajit Mohanty
- CO Coadsorption Effects on Water-Gas Shift Reaction over Cu Clusters on Cu(111): Insights from Machine Learning Force Field and Microkinetic Modeling April 7, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP05031F, PaperMuhammad Fadhlan Anshor, Harry H. Halim, Yoshitada MorikawaCO-induced Cu clustering has been observed experimentally and theoretically, yet its catalytic implications remain insufficiently understood. Here, we combine machine learning force field (MLFF) with density functional theory and microkinetic...The content of this RSS Feed (c) The Royal Society of […]Muhammad Fadhlan Anshor
- Molecular View on Lignin Fractionation in Organic-water Co-solvent: Effect of the Ratio of Van Der Waals over Electrostatic of Lignin-Solvent Interactions April 7, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00527F, PaperChenyu Ge, Juan Zhao, Ruoyu Zhang, Changwei HuWith the escalating demand for green and sustainable development driven by resource depleting and worldwide climate upheavals, the conversion of lignin—a naturally occurring, widely distributed, renewable aromatic chemical feedstock—has long...The content of this RSS Feed (c) The Royal Society of […]Chenyu Ge
- Structures and properties of carbon-doped amorphous silicon as anode for lithium ions battery: A first-principles study April 8, 2026
