RSC – Phys. Chem. Chem. Phys. latest articles- Advances in Single-Molecule Electrical Transport Studies of Peptides Tháng 3 30, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00128E, PerspectiveCunxin Han, Chao Chen, Hanqing Shi, Wenzhe Chen, Wei Sun, Bing LiThe charge transport between peptide molecules is one of the crucial factors sustaining various biochemical processes within biological organisms. Understanding the charge transport processes between peptide molecules is of great...The content of this RSS Feed (c) […]Cunxin Han
- Fitting ambiguities mask deficiencies of the Debye–Hückel theory: revealing inconsistencies of the Poisson–Boltzmann framework and permittivity Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00646E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Benjamin Janotta, Maximilian Schalenbach, Hermann Tempel, Rüdiger-A. EichelUncertainties of measured permittivities and theoretical inaccuracies in the derivation of the Debye–Hückel theory are masked by ist parameterization.To cite this article before page numbers […]Benjamin Janotta
- A Redefinition of Global Conceptual Density Functional Theory Reactivity Indexes by means of the Cubic Expansions of the Energy Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00994D, PaperLuis C. Rincón, Wendy M. Rodríguez, Jose R. Mora, Cesar H Zambrano, Luis E. Seijas, Andrés Reyes, Fernando Javier TorresIn the present work, a new definition of the conceptual density functional theory reactivity indexes is proposed, based on a cubic interpolation of the energy as function of […]Luis C. Rincón
- Study of Decahedral Multimetallic Nanoparticles Using Large-Angle Convergent-Beam Electron Diffraction Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00109A, PaperBlake K Rogers, Carlos Eduardo Rufino da Silva, Juan Pedro Palomares Báez, Jesus J. Velazquez-Salazar, José Luis Rodríguez-López, Juan Martin Montejano-Carrizales, Miguel Jose YacamanIn this work we report the characterization of AuPdCuNi decahedral nanoparticles using advanced microscopy and computational techniques. In addition to that, we are also […]Blake K Rogers
- Observation of the hemibond formation in (H2O-Arn)+ radical cation clusters by electronic spectroscopy and ion imaging technique Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01001B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Mizuhiro Kominato, Takumi Koshiba, Fuminori Misaizu, Asuka FujiiThe hemibond is a non-classical covalent bond formed by the overlap of non-bonding orbitals of a radical (cation) and a closed-shell molecule. For (H2O-Arn)+ radical […]Mizuhiro Kominato
- Phonon-mediated superconductivity in the metal diborides XB2 under pressure Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00342C, PaperZhi-Yuan Qiu, Wen-Guang Li, Zheng-Tang Liu, Qi-Jun LiuAs a promising candidate for high-temperature superconductors, the AlB2 structure has garnered significant attention.To 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 ChemistryZhi-Yuan Qiu
- Reinforcement learning-based inverse design of composite films for spacecraft smart thermal control Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00039D, PaperYongxing Chen, Haining Ji, Peng Long, Bin Liu, Yi Wang, Yangyong Ou, Cong Deng, Yan Huang, Junlong WangComposite films for spacecraft smart thermal control have been developed using a combination of machine learning and transfer matrix methods.To cite this article before page numbers are assigned, use the […]Yongxing Chen
- Effect of Back Skeleton Ligand on Ultrafast Excited-state Dynamics of Cu(I) Cyano Substituted Bipyridine Complexes Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP03464C, PaperGuanzhi Wu, Qingxue Li, Jing-Lin Chen, Wenkai ZhangCu(I) complexes have attracted a lot of research interest for their potential replacement of functional noble metal complexes. In previous researches of Cu(I) complexes’ ultrafast dynamics, most of the acceptor...The content of this RSS Feed (c) The Royal Society of […]Guanzhi Wu
- Quantifying lattice vibrational modes and optical conductivity in mixed magnetite-maghemite nanoparticles Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00503E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Mireia Sainz-Menchón, Inigo González de Arrieta, Telmo Echániz, Karam Nader, Maite Insausti, Aurélien Canizares, Olivier Rozenbaum, Gabriel A. LópezMagnetite nanoparticles are an important nanomaterial with promising biomedical applications that depend crucially on […]Mireia Sainz-Menchón
- High-temperature NMR Investigation of the Structural Evolution and the Special Phase Transition in LiF-NaF-BeF2 Mixed Salt Melts Tháng 3 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00378D, PaperJianchao Sun, Hailong Huang, Ling Han, Xiaobin Fu, Hong-Tao Liu, Yuan QianMolten salt mixtures of LiF, NaF, and BeF2 are widely recognized as potential solvents and coolants in molten salt reactor applications. The structural effects of LiF addition to the ternary...The content of this RSS Feed (c) […]Jianchao Sun
- Theoretical Insights into Aggregation-Induced Emission of Bis(cyanostyryl)pyrrole Derivatives Tháng 3 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP01291G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.C. Femina, Toshiya Yamagami, Norifumi Yamamoto, Reji Thomas, P. K. SajithThe molecular architecture and the positioning of the cyano group in cyanostilbene derivatives give rise to intriguing variations in their photophysical properties. […]C. Femina
- Negative thermal expansion and linear compressibility in 1H-imidazol-3-ium 2-hydroxybenzoate with a helical network of hydrogen bonds Tháng 3 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04519J, PaperSylwia Zieba, Alina Teresa Dubis, Michalina Rusek, Andrzej Katrusiak, Andrzej K. Gzella, Andrzej Lapinski1H-imidazol-3-ium-2-hydroxybenzoate (imidazolium salicylate or SalImi) is an organic molecular crystal with helical hydrogen-bonded network. Crystallographic structure and quantum theory of atoms in molecule calculations are used to analyse the helical...The content of this RSS […]Sylwia Zieba
- Exploring the origin of electron spin polarization in the metal-containing chromophore-radical system via multireference calculations Tháng 3 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04695A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ryosuke Sowa, Yuki KurashigeThe electron spin polarization (ESP) phenomenon in photoexcited chromophore-radical connected systems was analyzed by multi-reference electronic structure calculations. We focused on the bpy-M-CAT-mPh-NN (bpy = 4,4-di-tert-butyl-2,2-bipyridine, M = Pt […]Ryosuke Sowa
- Revisiting the Radical Trapping Activity of N-H and O-H in N-Phenylhydroxylamine: A DFT Study Tháng 3 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00641D, PaperPham Thi Thu Thao, Dinh Quy Huong, Thong Nguyen Minh, Mai Van Bay, Son Tung Ngo, Quan Van Vo, Pham Cam NamHydroxylamines have been identified as promising antioxidants that can effectively scavenge free radicals primarily through a hydrogen transfer mechanism. Specifically, for N-phenylhydroxylamines, it is believed that […]Pham Thi Thu Thao
- Analysis of the impact of protein conformational dynamics and intermolecular interactions on water flux through TIP3;1 aquaporins of Zea mays L. Tháng 3 27, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04661G, PaperDiego Fernando Nieto-Giraldo, José Mauricio Rodas Rodríguez, Javier Ignacio Torres-OsorioMD simulations reveals how protein conformational dynamics and protein–water hydrogen bonding control water mobility through Zea mays TIP3;1 aquaporin channels, providing insights into the complex mechanisms of cellular water transport.To cite this article before page numbers are assigned, […]Diego Fernando Nieto-Giraldo
- Exploring room-temperature anti-ferromagnetism in newly predicted 2D MBene M4B6 (M: Cr, Mn, Fe) monolayer using first-principles calculations Tháng 3 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00416K, PaperAbdullah Abdullah, Altaf Ur Rahman, Milton Andre Tumelero, Liao Jujian, Sergio Magalhaes, Mohammed A. Amin, Guang-Hua GuoThe search for two-dimensional (2D) materials is rapidly expanding. Here, we predict a new series of 2D MBene M$_4$B$_6$ monolayer composed of transition metal (M: Cr, Mn, Fe) and borron...The content […]Abdullah Abdullah
- The Dimerization Effects on Electronic Properties of OLED Candidate Materials for Optimized Performance: A Quantum DFT Study Tháng 3 27, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00213C, PaperRamtin Khoshdel Rad, Mohammad Hossein Hoorzad, Mahdi ZarifIn recent years, there has been a growing interest in organic light-emitting diode (OLED) materials, highlighting the importance of a thorough understanding of the key factors that influence their electronic...The content of this RSS Feed (c) The Royal Society of […]Ramtin Khoshdel Rad
- Resistivity mapping of SiC wafers by quantified Raman spectroscopy Tháng 3 26, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04545A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Elisa Calà, Simone Cerruti, Cristina Sanna, Marco Maffè, Wen Chin Hsu, Man Hsuan Lin, Luciano Ramello, Giorgio GattiμRaman spectroscopy measurements were used to study the resistivity in 4H-SiC samples by intercalibrating with […]Elisa Calà
- Tritium Adsorption and Absorption on (100) and (001) Surfaces of Pure and Tin Defective Zirconium Tháng 3 26, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00215J, PaperMorgan Redington, Hari Paudel, De Nyago Tafen, Daniel Patrick Miller, Eva Zurek, Yuhua DuanZirconium alloys such as Zircaloy-4 are used as tritium (T) getter materials in tritium-producing burnable absorber rods (TPBARs) due to their ability to capture T, thereby forming metal hydrides. Developing...The content of this RSS […]Morgan Redington
- Non-adiabatic photodissociation dynamics of vinyl iodide from nσ* and nπ* transitions Tháng 3 26, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00236B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Marta L. Murillo-Sanchez, Sonia Marggi Poullain, Paulo Limao-Vieira, Alexandre Zanchet, Nelson De Oliveira, Jesus Gonzalez-Vazquez, Luis BanaresThe photodissociation dynamics of vinyl iodide upon photoexcitation at 199.2 and 200 nm are inves-tigated in […]Marta L. Murillo-Sanchez
- Advances in Single-Molecule Electrical Transport Studies of Peptides Tháng 3 30, 2025
