RSC – Phys. Chem. Chem. Phys. latest articles- Efficient photoelectrocatalytic performances with WO3/BiVO4 heterojunction photoanode: applied bias-promoted photoinduced charge transfer and separation† July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01826A, PaperYunni Liu, Yuna Kang, Zhenyi Zhang, Jun LinCombining tungsten trioxide (WO3) with bismuth vanadate (BiVO4) to form heterojunction photoanode is a promising solution to achieving highly efficient photoelectrocatalytic (PEC) performances. In this work, we successfully fabricated the...The content of this RSS Feed (c) The Royal Society of […]Yunni Liu
- First-principles study of the structural, electronic, elastic, and high-pressure properties of the (V2/3Zr1/3)2AlC i-MAX phase and M2AlC (M = V, Zr) MAX phases July 2, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01034A, PaperRashid Khan, Qingmin Zhang, Shafqat Hussain ShahThe effect of hydrostatic pressure on the electronic charge density distribution in the aluminum (Al) layers of MAX and i-MAX phases.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Rashid Khan
- Electrical XPS Meets Bio: In-Situ Chemo-Electrical Sensing and Activation of Organic Materials July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP03762F, Tutorial Review Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Marco Miali, Ulyana Shimanovich, Hagai CohenX-ray photoelectron spectroscopy (XPS) is a popular analytical technique in material sciences thanks to its versatile coverage of broad energy ranges and the reliability of its […]Marco Miali
- Quantum-chemical molecular dynamics study of polaron formation in perovskite NaTaO3 as a water-splitting photocatalyst July 2, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01859E, Communication Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Hiroki Uratani, Hiroshi OnishiThe charge carrier dynamics of the perovskite-type oxide NaTaO3, an archetypical heterogeneous photocatalyst for the water splitting reaction, are investigated by molecular dynamics simulations based on quantum chemical calculations.To […]Hiroki Uratani
- Relaxation dynamics of aniline in methanol: the photoionization channel July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00937E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Raul Montero, Iker Lamas Frejo, Marta Fernández-Fernández, Andrew W. Prentice, Dave Townsend, Martin J. Paterson, Asier LongarteThe relaxation of aniline after excitation at 267 and 200 nm (4.6 and 6.2 eV) in […]Raul Montero
- Factors underlying sensitivity of aromatic oxalates in peroxyoxalate chemiluminescent reaction in aqueous-organic media July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01832C, CommunicationEvgenii O Fomin, Nikolai Petrovich Iakimov, Ekaterina Budynina, Irina D. Grozdova, Nikolay Melik-NubarovOxalate sensitivity and selectivity to H2O2 are suggested as criteria for choosing the substrates for chemiexcited PDT. An increase in oxalate electronegativity decreases both values. The presence of o-substituent increases...The content of this RSS Feed […]Evgenii O Fomin
- Modelling the Role of Internal Flexibility and Inter-State Couplings Modulated by an Explicit Environment in the Absorption Spectrum of Coelenteramide July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01696G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Mohammad Aarabi, Samira Gholami, Samuele Giannini, Marco Garavelli, Giacomo Prampolini, Fabrizio SantoroRecently developed mixed quantum classical (MQC) approaches, which integrate classical Molecular Dynamics (MD) driven by accurate quantum-mechanically derived force fields with […]Mohammad Aarabi
- Nuclear magnetic resonance study of the relationship between phase behaviour and reorientational and transrational dynamics in N,N-diethylpyrrolidinium bis(fluorosulfonyl)amide with a plastic crystal phase July 2, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01503K, PaperKeiko Nishikawa, Kozo Fujii, Masahiro Yoshizawa-FujitaWe investigated phase transition dynamics between the ordered crystal, plastic crystal, and liquid phases of [C2epyr][FSA] by measuring the temperature dependences of T1 and T2 for 1H and 19F using low-frequency pulsed NMR.To cite this article before page numbers are assigned, use […]Keiko Nishikawa
- Alkali Metal Cation-Anchored Hydrated Hydroxide Complexes at Nanoscale Interface as Catalytic Active Sites for Selective Liquid-Phase Aerobic Oxidation of Benzyl Alcohol to Benzaldehyde July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01109D, PaperBo Peng, Weiyu Zhou, Jiayu Dong, Changjiu Xia, Peng Wu, Kun ZhangAlthough water and alkali species synergistically activate C-H bonds and O₂ molecules in alcohol selective oxidation, the chemical states of these species and their regulatory mechanisms of reaction pathways remain...The content of this RSS Feed (c) […]Bo Peng
- Tuning the thermal conductivity of lithium intercalated graphite through temperature, strain, and interlayer twist angles July 2, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01098E, PaperKaiyu Yang, Na Di, Yu Liu, Guangzhao QinThis study uses non-equilibrium molecular dynamics simulations to analyze the effects of temperature, strain and interlayer twist angles on thermal conductivity of Li-intercalated graphite. The results help understand its thermal conduction process.To cite this article before page numbers are assigned, […]Kaiyu Yang
- Quantum dynamics of the temporary capture of light atoms by superfluid helium nanodroplets at very low collision energies (≈1-13 meV). The case of the hydrogen atom and its isotopes July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01498K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Michael G Sternberg, Stephen Gray, Miguel GonzalezThe capture dynamics of a H atom and isotopic variants [D, T and Q (hypothetical isotope of mass equal to four times the mass of H)] […]Michael G Sternberg
- Recent Advances in Lasing Phenomena in Cholesteric Liquid Crystals: Materials, Mechanisms and Applications July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01492A, Review ArticleAneela Ahmad, Hai Tao Dai, Shouzhaog Feng, Minxuan Li, Zolkefl Mohamed, Darakhshan Mehvish, Samia ., Zhenda ChenCholesteric liquid crystal (ChLC) lasers are emerging as tunable, low-threshold light sources that leverage the unique helical structure of cholesteric phases to enable distributed feedback and polarization control. This review...The […]Aneela Ahmad
- Mechanistic Insights into Electronic Modulation of Binuclear Iron-based Zeolites for Selective Oxidation of Methane to Methanol July 2, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01472G, PaperLu Cheng, Xiao-Ming CaoConceptually, direct methane-to-methanol (DMTM) represents an efficient approach for methane (CH4) valorization, which is thermodynamically feasible at ambient temperature. However, this process consistently faces a conversion-selectivity trade-off. Particularly, when employing...The content of this RSS Feed (c) The Royal Society of ChemistryLu Cheng
- Improving the activity of the oxygen evolution reaction on TiN4–CoN4 embedded carbon nanotubes via boron atom doping and applying uniaxial strain July 2, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01791B, PaperXing-Chen Ding, Bao-Tong Cong, Wen-Hui Zhao, Zi-Qiang Deng, Long-Hui Li, Shi-Yao Liu, Zhen-Kun Tang, Hui ZhangB doping enhanced the synergistic catalytic effect of bi-atoms in TiN4–CoN4/CNTs. With −5% uniaxial strain, the OER overpotential of TiN4–CoN4/CNT–B8 drops significantly to 0.32 V, attributed to d-band upward shift and increased […]Xing-Chen Ding
- Tetrel, nonconventional hydrogen bonds, and noticeable role of dispersion in complexes of fluoroform and carbon dichalcogenides July 1, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01508A, PaperThanh-Nam Huynh, Nguyen Thi Minh Nguyet, Bui Duc Ai, Nguyen Tien TrungHydrogen and tetrel bonds in complexes between fluoroform and carbon chalcogenides are explored. The blue shifts are short-range phenomenon, resulting from a balance between blue-shift-driving exchange and red-shift-driving electrostatic and dispersion interactions.To cite this article before […]Thanh-Nam Huynh
- Combining simulations and experiments – a perspective on maximum entropy methods July 1, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01263E, Perspective Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Johannes Stöckelmaier, Chris OostenbrinkTo elucidate the structure of intrinsically disordered proteins (IDPs) a refined description of their conformational ensembles is crucial.To cite this article before page numbers are assigned, use the DOI […]Johannes Stöckelmaier
- Magneto-Chemistry of Catalysts for Liquid Hydrogen Production and Storage July 1, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01260K, PerspectiveErnest ILISCAA variety of accumulated knowledge on the magneto-chemistry of catalysts for the hydrogen ortho-para conversion is reviewed in order to bridge the gap between theoretical work, laboratory experiments and current...The content of this RSS Feed (c) The Royal Society of ChemistryErnest ILISCA
- PCCP 25th anniversary collection July 1, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP90111A, EditorialBee Hockin, Anouk M. RijsA collection of articles celebrating the 25th anniversary of PCCP.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 ChemistryBee Hockin
- Mechanistic Investigations of Photochemical Generation of Quinone Methides July 1, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01322D, Review ArticleLingfeng Ge, Yan Guo, Shu-Lin Zhang, David Lee Phillips, Nikola Basarić, Jiani MaQuinone methides are important intermediates in many chemical reactions that find application in synthetic chemistry and chemical biology. They are usually formed from substituted phenol derivatives. Synthetic organic chemists have...The content of this RSS […]Lingfeng Ge
- Inorganic Chemistry, Cluster Formation and Solvent Stability of PIM-1/ZnOxHy Hybrid Membranes Synthesized via Vapor Phase Infiltration July 1, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D4CP04645E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Benjamin Jean, Yi Ren, Ethan Read, Dong-Chan Lee, Faisal Alamgir, Ryan Lively, Mark D. LosegoVapor phase infiltration (VPI) is a vapor processing technique that converts polymers into organic-inorganic hybrid materials with modified […]Benjamin Jean
- Efficient photoelectrocatalytic performances with WO3/BiVO4 heterojunction photoanode: applied bias-promoted photoinduced charge transfer and separation† July 2, 2025
