RSC – Phys. Chem. Chem. Phys. latest articles- Gas-phase, conformer-specific infrared spectra of 3-chlorophenol and 3-fluorophenol February 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04352A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Olga Anna Duda, Gerrit Groenenboom, Daniel A. Horke, Joost BakkerConformational isomerism of phenol derivatives has been a subject of extensive spectroscopic study. Combining the capabilities of the widely tuneable infrared free-electron laser […]Olga Anna Duda
- Towards detection of molecular parity violation via chiral co-sensing: the 1H/31P model system February 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D5CP00126A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Erik Van Dyke, James Eills, Kirill Sheberstov, John Blanchard, Manfred Wagner, Andrés Emilio Wedenig, Konstantin Gaul, Robert Berger, Denis Kargin, Rudolf Pietschnig, Danila A. Barskiy, Dmitry BudkerFundamental weak interactions have been shown […]Erik Van Dyke
- Molecular conformational effects on the overall rate constant and the branching ratios of the n-heptane + OH reaction: An ab initio and variational transition state theory study February 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D5CP00301F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Myriam Belmekki, Manuel Monge Palacios, Tairan Wang, Subram Mani SarathyThe oxidation of fuels by hydroxyl radical (OH) is a crucial initiation step in both combustion and atmospheric processes. In the present work, […]Myriam Belmekki
- Expanded ensemble predictions of toluene–water partition coefficients in the SAMPL9 LogP challenge February 20, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03621B, PaperSteven Goold, Robert M. Raddi, Vincent VoelzThe logarithm of the partition coefficient (logP) between water and a nonpolar solvent is useful for characterizing a small molecule's hydrophobicity. For example, the water–octanol logP is often used as...The content of this RSS Feed (c) The Royal Society of ChemistrySteven Goold
- Exploring Coinage Bonding Interactions in [Au(CN)₄]⁻ Assemblies with Silver and Zinc Complexes: A Structural and Theoretical Study February 19, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04818K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Alessia Giordana, Emanuele Priola, Ghodrat Mahmoudi, Esmail Doustkhah, Rosa Maria Gomila, Ennio Zangrando, Eliano Diana, Lorenza Operti, Antonio FronteraThis study investigates the non-covalent interactions between [Au(CN)₄]⁻ anions and silver and zinc complexes, […]Alessia Giordana
- Estimating Advancing and Receding Contact Angles for Pure and Mixed Liquids on Smooth Solid Surfaces using PCP-SAFT Equation of State February 19, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04054F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aliakbar Roosta, Sohrab Zendehboudi, Nima RezaeiContact angle is an important measure of wetting in systems involving liquid-solid interfaces. This study focuses on estimating advancing and receding contact angles of pure and mixed […]Aliakbar Roosta
- Correction: Accelerated lithium-ion diffusion via a ligand ‘hopping’ mechanism in lithium enriched solvate ionic liquids February 19, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP90177K, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Timothy Harte, Bhagya Dharmasiri, Garima S. Dobhal, Tiffany R. Walsh, Luke C. HendersonTo cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS […]Timothy Harte
- Assessing residual stress generation and entrapment in glass-to-metal seals: Role of glass solidification during the cooling process February 19, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03661A, PaperKeqian Gong, Chao Zhou, Zheng Liu, Zifeng Song, Zhangjing Shi, Weisong Zhou, Yong ZhangGlass-to-metal (GTM) seals present significant challenges due to residual stress (RS) in engineering applications. While previous studies have focused primarily on analyzing the final RS distribution, this work uniquely explores...The content of this RSS […]Keqian Gong
- Framework for designing main-group single-molecule magnets February 19, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04790G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Akseli Mansikkamäki, Anand Chekkottu ParambilSingle-molecule magnets (SMMs) are molecular entities with strongly anisotropic magnetic moment. As a result, SMMs display slow relaxation of magnetization at the macroscopic scale. Up to date all […]Akseli Mansikkamäki
- Ligand-mediated interaction in a dispersion of lead-halide perovskite nanocubes: implications on directed structures in equilibrium February 19, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04012K, PaperAvik Sasmal, Edwine Tendong, Tanusri Saha-Dasgupta, Jaydeb ChakrabartiInspired by experimental findings on ordered nanostructures of ligand-coated Cs–Pb-halide nanoparticles, we use DFT, MD, metadynamics, and MC simulations to explore their formation mechanisms.To cite this article before page numbers are assigned, use the DOI form of citation above.The content […]Avik Sasmal
- Nano-wire Spin Hall Oscillator Fabricated by Novel Side-wall Transfer Lithography February 19, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D5CP00447K, CommunicationJialin Shi, Chenglong Zhang, Zhenhu Jin, Jiamin ChenSpin Hall nano oscillators (SHNOs) have garnered significant attention in the field of spintronics in recent years, particularly for their potential in neuromorphic computing. However, their sensitive regions, often below...The content of this RSS Feed (c) The Royal Society of […]Jialin Shi
- Development of a Force Field for ATP – How Charge Scaling Controls Self Association February 19, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04270K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tuan Minh Do, Nobuyuki Matubayasi, Dominik HorinekThe discovery that ATP can prevent the aggregation of proteins and enhance their stability sparked significant interest in understanding the interactions between ATP and proteins. All-atom […]Tuan Minh Do
- High energy electron beam irradiation on the electrolyte enables fast-charging of lithium metal battery with long-term cycling stability February 19, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D5CP00021A, PaperMiaomiao Yu, Qiaoan Liu, Yuxin Rao, Huasong Wang, Pengfei Liu, Xue Li, Yan Zhang, Shan FangElectron beam (E-beam) irradiation serves as a pivotal tool within the realms of materials science, nanotechnology, and microelectronics. Its application is instrumental in altering the physical and chemical properties of...The content of […]Miaomiao Yu
- Synthesis of the Biphenylene Nanoribbon by Compressing the Biphenylene under Extreme Conditions February 18, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D5CP00083A, PaperZilin Zhao, Guangwei Che, Fang Li, Yunfan Fei, Hao Luo, Puyi Lang, Qingchao Zeng, Hongcun Bai, Yajie Wang, Ho-Kwang Mao, Haiyan Zheng, Kuo LiNonbenzenoid graphenenanoribbons like biphenylene network has gained increasing attention due to its promising electronic and transport properties, but their scalable synthesis is still a […]Zilin Zhao
- Electrochemical Protonation/Deprotonation of TiNb2O7 in Protic Ionic Liquids February 18, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04651J, PaperMasahiro Shimizu, Takuya Kawai, Tomonori Ichikawa, Susumu AraiIn recent years, there has been growing interest in rechargeable batteries utilizing protons or hydronium ions as charge carriers, driven by the rapid ionic conduction enabled by the proton-specific Grötthuss...The content of this RSS Feed (c) The Royal Society of […]Masahiro Shimizu
- Interaction of Solid Lipid Nanoparticles with Bovine Serum Albumin: Physicochemical Mechanistic Insights February 18, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04737K, PaperJyoti Rathee, Nand KishoreThe present study investigates the interaction of solid lipid nanoparticles (SLNs) with the transport protein bovine serum albumin (BSA) in terms of thermodynamic signatures, employing both spectroscopic and calorimetric techniques....The content of this RSS Feed (c) The Royal Society of ChemistryJyoti Rathee
- Great reduction of hole effective mass in wide bandgap semiconductors by highly mismatched alloying February 18, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03957B, PaperSixin Kang, Shuaiwei Fan, Gongwei HuMany wide bandgap semiconductors suffer from large hole effective mass, the inherent defect severely limits their performance. The LiGaSe2, as a direct wide bandgap oxide semiconductor, also faces such challenges....The content of this RSS Feed (c) The Royal Society of ChemistrySixin Kang
- Mechanistic elucidation of forming Ta3N5/LaTiO2N heterojunction in improving photocatalytic activity February 18, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D5CP00152H, PaperLinlin Wang, Chunyu Jin, Hao Dong, Xin ZhouThe Ta3N5/LaTiO2N junction is applied in photocatalytic reactions since its favorable band alignment of two components promotes the separation of photogenerated carriers. This conclusion is mainly based on the properties...The content of this RSS Feed (c) The Royal Society of […]Linlin Wang
- Optimizing Cation-π Force-fields for Molecular Dynamics Studies of Competitive Solvation in Conjugated Organosulfur Polymers for Lithium-Sulfur Batteries February 18, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04484C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Diptesh Gayen, Yannik Schütze, Sebastien Groh, Joachim DzubiellaLithium-sulfur (Li/S) batteries are emerging as a next-generation energy storage technology due to their high theoretical energy density and cost-effectiveness. $\pi$-conjugated organosulfur polymers, such as […]Diptesh Gayen
- Impact of Nitrogen Configuration on the Electronic Properties of Tailored Triphenilamine Derivatives as Hole Transport Materials for Perovskite Solar Cells: A Computational Chemistry Study February 18, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04368E, PaperRaul Rodolfo Flores Mena, Nora Aydeé Sánchez Bojorge, Linda Lucila Landeros Martínez, Juan Pedro Palomares Báez, Luz María Rodríguez ValdezPhysical properties associated with charge transfer processes of tailored triphenylamine derivative molecules, generated from six nitrogen-containing heterocyclic aromatic cores (nTPAM), were theoretically studied. The conformer-rotamer ensemble sampling tool […]Raul Rodolfo Flores Mena
- Gas-phase, conformer-specific infrared spectra of 3-chlorophenol and 3-fluorophenol February 20, 2025
