RSC – Phys. Chem. Chem. Phys. latest articles- The Role of Local Orbital Hybridization in Band Gap Opening and Magnetism Induced by Single-Atom Doping in Graphene April 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00724K, PaperJianfei Xiang, Huimin Hu, Jin-Ho ChoiIn this study, we employ first-principles density functional theory calculations to investigate the impact of single-atom doping on the electronic band structure of graphene. Our results demonstrate that specific dopants...The content of this RSS Feed (c) The Royal Society of ChemistryJianfei Xiang
- ReaxFF MD simulations of graphitization of intact and O,N-doped amorphous carbon April 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00860C, PaperYiru Bian, Wentao Zhang, Tao Wu, Dongqi WangUnderstanding the impact of heteroatom doping on the structural evolution and graphitization of amorphous carbon is essential for the development of carbon-based anode materials. However, the underlying mechanisms remain poorly...The content of this RSS Feed (c) The Royal Society of […]Yiru Bian
- Determinants of hydrogen bond distances in proteins April 24, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00511F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Masaki Tsujimura, Hiroshi Ishikita, Keisuke SaitoDielectric and electrostatic environments of proteins, as well as structural constraints imposed by protein folding, influence the nature of hydrogen bonds. The effects of these factors on […]Masaki Tsujimura
- Different mechanisms for lanthanide(III) sensitization and Yb-field-induced single-molecule magnet behaviour in a series of pentagonal bipyramidal and octahedral lanthanide complexes with axial phosphine oxide ligands. April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04862H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hadjer Allia, Ana Rodríguez Expósito, Maria A. Palacios, Juan Ramón Jiménez, Albano Carneiro Neto, Renaldo T. Moura Jr., Fabio Piccinelli, Amparo Navarro, María Mar Quesada-Moreno, Enrique ColacioSeven mononuclear lanthanide complexes have been […]Hadjer Allia
- Effect of microhydration on the aromatic charge resonance interaction: The case of the pyrrole dimer cation April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00067J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Dashjargal Arildii, Yoshiteru Matsumoto, Otto DopferCharge resonance (CR) interactions between aromatic molecules are amongst the strongest intermolecular forces and responsible for many phenomena in chemistry and biology. Microhydration of an aromatic radical […]Dashjargal Arildii
- Planar Fe2B Monolayer with Room Temperature Antiferromagnetism April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01417D, PaperWanting Han, Xu Yan, Ying Liu, Han Fu, Mingyang Sun, Xinrong Li, Dan Dan Wang, Lihua Yang, Xin QuThe design of two-dimensional materials with antiferromagnetic properties above room temperature is crucial for the preparation of next-generation nano-scale spintronic devices. Based on first-principles calculation combined swarm-intelligence structural prediction […]Wanting Han
- Polycyclic (Anti)aromatic Hydrocarbons: Interstellar Formation and Spectroscopic Characterization of Biphenylene and Benzopentalene April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00630A, PaperAthena R. Flint, Vincent J Esposito, Ryan C. FortenberryFormation of biphenylene, (C6H4)2, and its isomer benzopentalene, C12H8, may act as a consumption route for ortho-benzyne (o-C6H4) in interstellar clouds such as TMC-1. MRCI-F12 and CCSD(T)-F12 potential energy surfaces...The content of this RSS Feed (c) The Royal Society […]Athena R. Flint
- Exploring the Effect of External Electric Field on the Hydrogen Bonding of Methanol Dimer and Fluorinated Methanol Dimer: A Quantum Chemical Investigation April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00873E, PaperShalini Namdev, Satyam RaviIt is well established that the external electric field (EEFs) influences the H-bond network of liquid methanol and methanol clusters as well as induces proton transfer reactions. In this paper,...The content of this RSS Feed (c) The Royal Society of ChemistryShalini Namdev
- First-Principles Investigation of the Phase Diagram and Superconducting Properties of the Sc-Mg-H System under High Pressure April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00992H, PaperZhen Qin, Wenqing Zhang, Shichang Li, Ying Chang, Chunbao Feng, Bole Chen, Dengfeng LiSuperconductors, characterized by their zero electrical resistance and perfect diamagnetism, are considered to have broad application prospects. In our study, we utilized particle swarm optimization techniques in conjunction with first-principles...The content of this RSS […]Zhen Qin
- Electrochemical-mechanical model of space charge zone at interface April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00467E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Fuqian Yang, Erwin HügerThe interface between solid electrolyte and electrode plays an important role in determining the physical processes controlling electrochemical performance of metal-ion batteries. In this work, we develop an electrochemical-mechanical […]Fuqian Yang
- Mixed Functionalization as a Pathway to Induce Superconductivity in MXenes: Vanadium and Niobium Carbide April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00774G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Prarena Jamwal, Rajeev Ahuja, Rakesh KumarThe functionalization versatility of MXenes distinguishes them from other two-dimensional materials, enabling the design of numerous new materials with unique properties. By leveraging surface chemistry, functionalization allows […]Prarena Jamwal
- BC2N Monolayer as High-performance Anode Material for Potassium-Ion Batteries April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00900F, PaperJingguo Wang, Wenyuan Zhang, Yanling Si, Guochun YangAs global energy demand rises and fossil fuel resources dwindle, the exploration of sustainable energy alternatives has become imperative. Rechargeable metal-ion batteries, particularly potassium-ion batteries (KIBs), are a key focus...The content of this RSS Feed (c) The Royal Society of […]Jingguo Wang
- Irregularly mechanical and thermal response of the N-H modes in the FOX-7 energetic material April 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01236H, PaperJushan Wang, Zhaoyang Zheng, Yangyang Zeng, Zanhao Wang, Guoyang Yu, Qi-Long Yan, Huashan Li, Yanqiang Yang, Biao WangWith the aid of Raman spectroscopy and density functional theory (DFT) calculations, we investigated the bonding dynamics of FOX-7 under mechanical and thermal perturbations. Results revealed that mechanical compression shortens...The […]Jushan Wang
- Novel mixed topological state in monolayer MnSbO3 April 23, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00782H, PaperYanzhao Wu, Li Deng, Junwei Tong, Xiang Yin, Gaowu W. Qin, Xianmin ZhangAn important goal of modern condensed-matter physics involves the search for new states of matter with emergent properties and desirable functionalities. In this study, based on the symmetry analysis and...The content of this RSS Feed […]Yanzhao Wu
- Correlating molecular structure and self-assembly mechanism via Temporal Analysis of Multidimensional Chemical Interactions Space: Application to assemblies of isomeric peptides April 23, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04597A, PaperSangeeta Das, Rumela Adhikary, Snehamay Bagchi, Argha Chakraborty, Avisek DasComputational modelling of self-assembly mechanisms is a promising way to establish chemically meaningful relationships between molecular structures of the building blocks and the final outcomes of the spontaneous assemblies. However,...The content of this RSS Feed (c) The Royal […]Sangeeta Das
- Strain trailing band engineering and phonon transport of high ZT ZrCoBi Half-Heusler alloy: A Mechanistic understanding from the first principles April 23, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01052G, PaperS. Mahakal, Avijit Jana, Subrata Jana, Prasanjit SamalEnhancing the thermoelectric (TE) performance of materials requires simultaneous optimization of the power factor (PF) and reduction of thermal conductivity (κ), a challenging task due to their interdependent nature. This...The content of this RSS Feed (c) The Royal Society of […]S. Mahakal
- Multi-scale Modeling and Experimental Investigation of Oxidation Behavior in Platinum Nanoparticles April 23, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00134J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tom Demeyere, Husn Islam, Tom Ellaby, Misbah Sarwar, David Thompsett, Chris-Kriton SkylarisUnderstanding the impact of oxidation on the reactivity and performance of Pt nanoparticles (NPs) is crucial for developing durable and efficient […]Tom Demeyere
- Investigating the Effectiveness of an Imidazopyridine-Based Compound as an Anti-corrosive Additive for Mild Steel in Molar Hydrochloric Solutions: A Mutual Multi-Facet Experimental and Computational Approach April 23, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00711A, PaperNoureddine IDLAHOUSSAINE, Brahim El Ibrahimi, Abdelaziz AIT ADDI, Walid DAOUDI, Rachid IDOUHLI, Mohammed LASRI, Murat YILMAZ, Mahmoud EL OUARDI, El aatiaoui Abdelmalik, Abdesselam ABOUELFIDAThe use of effective, environmentally friendly inhibitors is a promising strategy to mitigate metallic corrosion. This work involved the development of a newly developed […]Noureddine IDLAHOUSSAINE
- The two-dimensional n/p type carriers at the interface of LaAlO3/KTaO3 heterostructures April 23, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00734H, PaperYirong Geng, Zuhui Hu, Chang Liu, Ruiling Gao, Hui Zhang, Le Fang, Wei RenThis study employs first-principles calculations to investigate the behavior of two-dimensional carriers at the interfaces and surfaces of polar/polar LaAlO3/KTaO3 (LAO/KTO) heterostructures. Unlike the traditional LaAlO3/SrTiO3 (LAO/STO) polar/nonpolar heterostructures with...The content of this RSS […]Yirong Geng
- Improving the fluorescence brightness of NIR-II fluorophore via intramolecular covalent bond locking: A theoretical perspective April 23, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00772K, PaperLingling Dong, Yuying Du, Meina Zhang, Jiancai Leng, Wei Hu, Yujin ZhangFluorescence imaging in the second near-infrared (NIR-II) region, characterized by deep tissue penetration and high spatial resolution, has emerged as a promising modality for biomedical applications. However, the majority of...The content of this RSS Feed (c) […]Lingling Dong
- The Role of Local Orbital Hybridization in Band Gap Opening and Magnetism Induced by Single-Atom Doping in Graphene April 25, 2025
