RSC – Phys. Chem. Chem. Phys. latest articles- Designing High-Performance Thermoelectrics through Chalcogen Engineering in InSe-based Layered Materials Tháng 4 26, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01045H, PaperShivani Vinod, Tanu Choudhary, Raju Kumar BiswasInSe-based van der Waals layered materials InXY (X,Y=S,Se,Te) with a hexagonal phase are investigated by breaking local inversion symmetry to study their structural, mechanical, electronic, and thermoelectric properties. Chalcogen substitution...The content of this RSS Feed (c) The Royal Society of ChemistryShivani Vinod
- First-principles investigation of alloying element effects on Hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00858E, PaperLinxian Li, H. F. Lan, Shuai Tang, Qing Peng, Zhen-Yu Liu, Guodong WangUtilizing internal carbon (C) vacancies in vanadium carbide (VC) precipitates is crucial for mitigating hydrogen embrittlement in high-strength steels. This study employs first-principles calculations to establish a comprehensive evaluation framework...The content of this RSS Feed […]Linxian Li
- Coarse-Grained Lattice Dynamics Calculations Combined with Independent Stiffness Approximation: A Comparative Study on Polymorphic Molecular Crystals Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00159A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yue WANG, Hirohiko HoujouWe applied a previously reported lattice dynamics calculation scheme based on molecular vibration analysis, combining a coarse-graining (CG) scheme with an independent stiffness approximation (ISA) method, to polymorphs of […]Yue WANG
- Conformational gating governs ligand recognition in Bacillus subtilis cytochrome P450 CypX Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04574F, PaperYiru Wang, Ying LiBacterial cytochrome P450s are cornerstone monooxygenases that enable selective oxidation across the fields of metabolism and biocatalysis.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 ChemistryYiru Wang
- Moiety-specific mechanism of ATP's hydrotropic action on α-synuclein Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00884D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yusuke Shuto, Toshifumi Mori, Benjamin Kohn, Erik Walinda, Daichi Morimoto, Ulrich Scheler, Masatomo So, Ayako Furukawa, Norio Yoshida, Kenji SugaseStrong triphosphate anchoring and diffuse adenine shielding cooperatively drive ATP's concentration-dependent hydrotropic action […]Yusuke Shuto
- Terminal Group Engineering in Small Molecule Acceptors: A First-Principles Approach to Improving Organic Solar Cell Performance Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00176A, PaperDhruba Jyoti Kalita, Rinki DekaIn this study, eight new compounds have been designed to enhance the performance of organic solar cells (OSCs) using an end-capped modification strategy. Fullerene-free OSCs demonstrate excellent efficiency, positioning them...The content of this RSS Feed (c) The Royal Society of ChemistryDhruba Jyoti Kalita
- Broadband and efficient microwave absorption of SiCnw@PDDA/MXene composites achieved by interfacial engineering and dielectric optimization Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP05029D, PaperYifeng Hu, Zhengxing Li, Honghui Jiang, Juan Liu, Zhongyue Song, Tongxiang LiangInterfacial engineering and dielectric optimization endow SiCnw@PDDA/MXene composites with optimized impedance matching and attenuation capability, enabling efficient and broadband microwave absorption.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Yifeng Hu
- Synergy and Interface: Design of MXene/LDHs Composites and Their Electrochemical Energy Storage Applications Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00262E, Review ArticleXiaohui Zhang, Yaxin Zhu, Song Liu, Longyu Yang, Hongfu Cui, Miao Zhu, Shucun Li, Yuqing QiaoThe development of high-performance electrode materials is crucial for advancing electrochemical energy storage. MXene/layered double hydroxide (LDH) composites are highly promising, synergistically combining MXene's conductivity with LDH's high capacity. This...The content […]Xiaohui Zhang
- Resonance enhanced multiphoton ionization studies of di-ortho-methoxy methylcinnamate, a cinnamate-based UV-B filter Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00719H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ivan Romanov, Michael Hymas, Jack Dalton, Vasilios G. Stavros, Wybren Jan BumaThe spectroscopy and dynamics of electronically excited states of a nature-based modified cinnamate have been studied in vacuum. The results provide […]Ivan Romanov
- Correction: Molecular wiring of chlorophyll a and cytochrome c on carbon black for amplified photocurrent generation and ROS profiling in cancer cells Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP90080A, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jayaprakash Meena, Sugumar Monisha, Tamizhselvi Ramasamy, Kandhan Palanisamy, Varatharaj Rajapandian, K. Santhakumar, Annamalai Senthil KumarTo cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Jayaprakash Meena
- Electrocatalysis of NO to NH3 on Transition-metal Doped Two-dimensional BC2N: A DFT Study Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00513F, PaperZehua Long, Chenrong Wang, Wei Zhang, Shansong Sheng, Jiajia Wang, Donghui YangCoal-fired power plants widely employ low-NOx combustion and selective catalytic reduction (SCR) techniques to mitigate NOx emissions. However, the former compromises combustion stability, while the latter consumes substantial NH3 ....The content of this RSS Feed (c) […]Zehua Long
- Cu-Induced Activation of Borophene for Efficient Hydrogen Storage: A Combined DFT and AIMD Investigation Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00021E, PaperRavi Kumar Trivedi, Smita Raut, Balasaheb J NagareUsing first-principles calculations and ab initio molecular dynamics, we studied hydrogen adsorption on pristine borophene and on borophene supported by a Cu(111) surface. Pristine β 12 borophene was found to...The content of this RSS Feed (c) The Royal Society of […]Ravi Kumar Trivedi
- Carbon nitride monolayer nanosheets: astrochemical insights into the fate of interstellar hydrogen Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00221H, PaperDavid Dubois, Pierre Guichard, Rémi PasquierAdsorption sites of atomic hydrogen calculated on 9 different carbon nitride nanosheets. Structures such as C3N2, C3N4, and C4N3 are very favorable to hydrogen binding, with potential implications for astrochemistry.To cite this article before page numbers are assigned, use the DOI form […]David Dubois
- Mapping the reduction-resistant solution components: ethers confirmed, tertiary amines revealed Tháng 4 23, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00503A, PaperMaksim Aleksandrovich Orekhov, Sergey KislenkoElectrolyte engineering for lithium metal anodes requires reduction-resistant components compatible with lithium metal. Ethers are widely considered the primary class of such reduction-resistant molecules. Here, we show through high-throughput quantum...The content of this RSS Feed (c) The Royal Society of ChemistryMaksim Aleksandrovich Orekhov
- Chalcogen bond interactions involving sulphur atoms of methionine or cysteine residues and backbone carbonyl oxygen atoms in protein structures Tháng 4 22, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04735H, PaperPrathvi Singh, Venkatnarayan Ramanathan, Ramasubbu SankararamakrishnanChalcogen bonds (ChBs) are attractive non-covalent interactions that occur between group 16 elements and nucleophiles and many studies have investigated ChBs in various chemical systems. The strength and significance of...The content of this RSS Feed (c) The Royal Society of ChemistryPrathvi Singh
- Impact of Anion Mixing on Li+ Coordination and Transport Properties in Pyrrolidinium-Based Ionic Liquid Electrolytes Tháng 4 22, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00353B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Nicole Abdou, Quan Wu, Lars Evenäs, Anna Martinelli, Aleksandar MaticA series of pyrrolidinium-based ionic liquid electrolytes were investigated to explore the potential benefits of incorporating mixed anions, here bis(fluorosulfonyl)imide and bis(trifluoromethylsulfonyl)imide. The […]Nicole Abdou
- Rationalization of Experimental Photoelectron Spectra of Cynocyclopentadienide Anion (CpCN-) via Vibronic Coupling Theory Tháng 4 22, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04646G, PaperShyam Sharan Tripathi, Sakshi Yadav, Poulami Pal, Rajagopala Rao TammineniThis work emphasize the vibronic coupling study of the first four electronic states of Cynocyclopentadienide anion (CpCN-) including both adiabatic and nonadiabatic treatments. For adiabatic calculations wave-packet–density maps are calculated...The content of this RSS Feed (c) The Royal […]Shyam Sharan Tripathi
- Reversible switching of half-metallicity and magnetic order in 2D FeI2/Al2Te3 van der Waals multiferroics tailored by ferroelectric polarization Tháng 4 22, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04823K, PaperGuoan Ding, Zhijian He, Shuhong Xie, Daifeng ZouNon-volatile all-electric spin manipulation stands as a pivotal objective in the development of next-generation, low-power, and highly compact spintronic devices. A promising strategy to realize such functionality lies in harnessing...The content of this RSS Feed (c) The Royal Society of […]Guoan Ding
- Osmotic coefficient and mean ionic activity coefficient of supersaturated ammonium nitrate solutions measured by laser trapping and Raman spectroscopy Tháng 4 22, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01016D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Kento Kuniyoshi, Shoji IshizakaWe report thermodynamic measurements for supersaturated aqueous ammonium nitrate (NH4NO3) solutions in single micrometer-sized droplets levitated in air by laser trapping at 298 K.To cite this article before page […]Kento Kuniyoshi
- Hybrid Quartic Force Fields with Atom-Specific Basis Sets: An Efficient Route to Calculate Anharmonic Vibrational Spectra Tháng 4 22, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04647E, PaperMokshi Sharma, Tapta Kanchan RoySuccessful quantum-mechanical calculations hinge on achieving an optimal balance between accuracy and computational time. The computation of quantum anharmonic PESs and vibrational spectra, particularly for large molecular systems, renders this...The content of this RSS Feed (c) The Royal Society of ChemistryMokshi Sharma
- Designing High-Performance Thermoelectrics through Chalcogen Engineering in InSe-based Layered Materials Tháng 4 26, 2026
