RSC – Phys. Chem. Chem. Phys. latest articles- Balancing fracture toughness and ionic conductivity in lithium thiosilicate glassy electrolytes Tháng 4 17, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00285K, PaperSøren S. Sørensen, Daniel Boysen, Esben R. Lindbjerg, Helle N. Mortensen, Kaja T. Lippert, Sisse M. Diget, Zuzanna Konieczna, Matthieu Micolaut, Morten M SmedskjaerThe use of solid instead of liquid electrolytes can lead to increased battery capacity and safety. However, solid-state electrolytes feature a number of challenges, […]Søren S. Sørensen
- Clean and hydrated low-index Rb2Ti2O5 surfaces Tháng 4 16, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04441J, PaperGuillaume Benas, Sofia De Sousa Coutinho, Brigitte Leridon, Fabio FinocchiThe two-dimensional nature of the Rb2Ti2O5 perovskite structure is highlighted, as the crystal naturally cleaves along the (001) planes in humid environments and a well-ordered network of adsorbed water molecules forms on the surface.To cite this article before […]Guillaume Benas
- Band alignment and optoelectronic characteristics of blue phosphorene/SbN van der Waals heterostructures heterostructures Tháng 4 16, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01158B, PaperMengge Li, Yuhua Zhang, Yufei Wang, Weiguang Chen, Yanwei Luo, Liying ZhangThe van der Waals heterostructures are promising for electronic and optoelectronic devices. Here, we construct theoretically the blue phosphorene/SbN van der Waals heterostructures to investigate the band alignment, carrier mobility...The content of this RSS Feed (c) […]Mengge Li
- Theoretical Study on Synergistic Tuning of Graphene Phonons via Heteroatom Modifications Tháng 4 16, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00791G, PaperShuang Li, Lifeng Zhang, Langli Luo, Xing ChenThis study systematically investigates the effects of nitrogen doping, gold atom cluster loading, and their synergistic influence on the phonon dispersion relations and electronic structure of graphene, based on density-functional...The content of this RSS Feed (c) The Royal Society of […]Shuang Li
- Collision-Induced Dissociation Mass Spectra of Na+-Tagged Aldohexoses Simulated from First-Principles Calculations Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00579E, PaperHai Thi Huynh, Jer-Lai Kuo, Cheng-chau ChiuUnderstanding the dissociation pattern of saccharides is key to establishing mass spectrometry-based methods as routine methods for identifying oligosaccharides. This work uses energetics at MP2/6-311+G(d,p) level of theory to set...The content of this RSS Feed (c) The Royal Society of ChemistryHai Thi Huynh
- Theoretical Investigation of The Ultralow Thermal Conductivity within 2D PbTe via Strain Regulation Method Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04544K, PaperPeng Gao, Xi-Hao Chen, Zonghang Liu, Ning Wang, Wengang AnTo systematically develop an efficient computational protocol for discovering high-performance materials for thermal conductivity, it is essential to theoretically understand the key factors influencing their heat transport capacity. Recent advancements...The content of this RSS Feed (c) The Royal […]Peng Gao
- Identification and characterization of binding thermodynamics and kinetics of inhibitors targeting FGFR1 via molecular modelling and ligand Gaussian accelerated molecular dynamics Simulations Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04690K, PaperSubhasmita Mahapatra, Parimal KarFibroblast Growth Factor Receptor1 (FGFR1) kinase has a crucial role in cell proliferation, migration, and differentiation. Any imbalance causes cancer and many other illnesses. Despite the availability of numerous treatments,...The content of this RSS Feed (c) The Royal Society of ChemistrySubhasmita Mahapatra
- An Inductively Coupled Plasma Tandem Mass Spectrometry Investigation of the Activation of Methane by Lanthanide Cations Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00343A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Amanda R. Bubas, Amanda French, Kali Melby, Michael J. Rodriguez, Richard M CoxThe activation of C-H and C-C bonds by atomic metal cations remains a profitable area of research to utilize environmentally […]Amanda R. Bubas
- Carbon nanotube triaxial woven films with high mechanical properties for impacting protection Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00740B, PaperYue Zhao, Fan WuCNT woven fabrics have great potential in impacting protection as composite materials.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 ChemistryYue Zhao
- Revealing water structure modification by a sodium-glucose cotransporter-2 inhibitor type antidiabetic drug with D-(+)-glucose in aqueous media Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04889J, PaperMohammad Hossain, Md. Abu Bin Hasan SusanIn this work, ertugliflozin L-pyroglutamic acid (E.L-PGA), an antidiabetic drug, has been studied using volumetric, acoustic, viscometric, and photon correlation spectroscopy in binary mixtures in aqueous medium and ternary systems...The content of this RSS Feed (c) The Royal Society of ChemistryMohammad Hossain
- Investigation of Optical Pumping in Cesium Atoms with Circularly Polarized Light and Radio-Frequency Field: A Theoretical Approach Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP03210A, PaperHossein Davoodi Yeganeh, Zahra Shaterzadeh-YazdiOptical pumping is a powerful technique for manipulating the population of atomic sublevels in specific atoms. In this study, we theoretically investigate the population dynamics of cesium ($^{133}$Cs) atoms by...The content of this RSS Feed (c) The Royal Society of ChemistryHossein Davoodi Yeganeh
- Rotational (de-)excitation of CH3CN in collisions with H2 on an accurate potential energy surface Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04479G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Malek Ben Khalifa, Laurent Wiesenfeld, Jérôme LoreauObservations of molecules with C3v symmetry, such as CH3CN, are particularly valuable in molecular clouds as the rotational transition selection rules of these molecules allow them […]Malek Ben Khalifa
- Indications for a universal hydrogen catalysis mechanism in [FeFe]-hydrogenases of different phylogenetic groups Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00412H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Moritz Senger, Conrad Schumann, Princess R. Cabotaje, Afridi Zamader, Ping Huang, Henrik Land, Gustav Berggren[FeFe]-hydrogenases are metalloenzymes catalysing bidirectional hydrogen (H2) turnover. These enzymes are generally considered to be extremely efficient and […]Moritz Senger
- Theoretical exploration of single‑atom catalyst anchored on β12-borophene for electrochemical nitrate reduction: catalyst screening and mechanistic insight Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00117J, PaperYuqing Liu, Junjie Zhao, Ming Zhang, Longteng Qu, Tian Wang, Jian Wu, Zhuoran Xu, Ruzhi WangElectrochemical nitrate reduction reaction (NO3RR) offers an effective solution to nitrate pollution and presents an attractive alternative for low-temperature ammonia synthesis, replacing the conventional Haber-Bosch process. However, limited understanding of...The content of […]Yuqing Liu
- Barkhausen noise in the organic ferroelectric copolymer P(VDF:TrFE) Tháng 4 15, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00677E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Andrey Butkevich, Marcel Hecker, Toni Seiler, Martijn KemerinkPolarization reversal within a ferroelectric material is commonly described as a progression of smaller switching events, giving rise to crackling or Barkhausen noise. While studies […]Andrey Butkevich
- Revisiting cobaloxime(II) chemistry and clearing misconceptions of cobaloxime(II) in diamagnetic Ni(II) and Pd(II) matrix by comprehensive magnetic measurements Tháng 4 14, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00629E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yukina Suzuki, Mirosław Arczyński, Masanori Wakizaka, Hisaaki Tanaka, Ryuta Ishikawa, Takefumi Yoshida, Takeshi Yamane, Kazunobu Sato, Ryota Sakamoto, Masahiro YamashitaCo(II) was doped into the diamagnetic one-dimensional framework of bis(dimethylglyoximato) Ni(II) and Pd(II) […]Yukina Suzuki
- Hyperfine structure-tunneling coupling in trans-1,2-cyclohexanediamine revealed by rotational spectroscopy Tháng 4 14, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00586H, PaperL. H. Coudert, Fan Xie, Melanie SchnellThe microwave spectrum of the non-rigid trans-cyclohexanediamine (C6H10(NH2)2) is investigated. The coupling between the large amplitude interconversion and the hyperfine quadrupole coupling is theoretically modeled.To cite this article before page numbers are assigned, use the DOI form of citation above.The content […]L. H. Coudert
- Correlations between free volume structure and ionic conductivity of poly (ethylene oxide) and dendritic fibrous nanosilica composite based electrolyte: An investigation using positron annihilation and broadband dielectric spectroscopy Tháng 4 14, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04826A, PaperJaideep Mor, Kanaklata Pandey, Sandeep Kumar SharmaPassive and active fillers loaded poly(ethylene oxide), PEO, based solid state polymer electrolytes (SPEs) are considered promising alternatives for currently used flammable liquid electrolytes in lithium metal batteries. The enhancement...The content of this RSS Feed (c) The Royal Society of ChemistryJaideep Mor
- Implication of amino cross-reactions on the ignition characteristics of ammonia-blended typical small saturated and unsaturated fatty acid methyl esters Tháng 4 14, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00958H, PaperHaixing Deng, Sihao Wang, Li Fu, Hongbo NingAmino radical plays a central role in the pyrolysis and oxidation of ammonia. The practical utilization of pure ammonia as a fuel still faces several challenges. The dual-fuel combustion strategy,...The content of this RSS Feed (c) The Royal Society of […]Haixing Deng
- Transition Metal-Doped Cobalt Phosphide for Efficient Hydrazine Oxidation: A Density Functional Theory Study Tháng 4 14, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01150G, PaperZixin Zhou, Min Zhou, Xiaobin Liao, Mengjun Zhou, Xiaolin Liu, Qian Liu, Yan ZhaoHydrazine oxidation reaction (HzOR) provides a sustainable alternative to the sluggish oxygen evolution reaction (OER), with a low theoretical thermodynamic potential (−0.33 V vs. RHE). However, developing efficient non-precious-metal catalysts...The content of this RSS […]Zixin Zhou
- Balancing fracture toughness and ionic conductivity in lithium thiosilicate glassy electrolytes Tháng 4 17, 2025
