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| The role of the metal in metal/MoS2 and metal/Ca2N/MoS2 interfaces
Adrian F. Rumson, Mohammad Rafiee Diznab, Jesse Maassen and Erin R. Johnson Phys. Chem. Chem. Phys., 2025, 27, 6438 DOI:10.1039/D4CP04577G |
First-principles study of phase transition and the structural, energetic and electronic properties of pristine and transition metal (Fe/Co/Ti)-doped layered MoS2 as anode materials for sodium-ion batteries
Wenlong Xi and Patrick H.-L. Sit Phys. Chem. Chem. Phys., 2025, 27, 6447 DOI:10.1039/D5CP00286A |
Ultrathin liquid sheets: water gets in shape for VUV absorption
Jonas Knurr, Patrick Hemberger, Patrick Ascher, Sven Augustin, David J. Hoffman, Gregor Knopp, Samuel Menzi, Zhibin Sun, Simon Tiefenbacher, Reto Wetter, Jake D. Koralek, Antoine Sarracini, Kirsten Schnorr, Christoph Bostedt, Andras Bodi and Andre Al Haddad Phys. Chem. Chem. Phys., 2025, 27, 6457 DOI:10.1039/D4CP04619F |
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| How the nitro group position determines the emission properties of π-expanded diketopyrrolopyrroles
Kamil Skonieczny, Francesco Di Maiolo, Sara Venturi, Alessandro Iagatti, Alessandro Ricci, Francesco Bertocchi, Daniel T. Gryko and Andrea Lapini Phys. Chem. Chem. Phys., 2025, 27, 5965 DOI:10.1039/D4CP04689G |
Accelerated diradical character assessment in large datasets of polybenzenoid hydrocarbons using xTB fractional occupation
Alexandra Wahab and Renana Gershoni-Poranne Phys. Chem. Chem. Phys., 2025, 27, 5973 DOI:10.1039/D4CP04059G |
Tunable elastic wave bandgaps by strain engineering of multilayered van der Waals metamaterials
Yabin Jing, Lifeng Wang and Eric Li Phys. Chem. Chem. Phys., 2025, 27, 5984 DOI:10.1039/D4CP03540B |
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| Graphene-based single-atom catalysts for electrochemical CO2 reduction: unraveling the roles of metals and dopants in tuning activity
Colin Gallagher, Manish Kothakonda and Qing Zhao Phys. Chem. Chem. Phys., 2025, 27, 5464 DOI:10.1039/D4CP04212C |
On the structure of nanoparticle clusters: effects of long-range interactions
Rens Kamphorst, Maximilian F. Theisen, Ankur D. Bordoloi, Samir Salameh, Gabrie M. H. Meesters and J. Ruud van Ommen Phys. Chem. Chem. Phys., 2025, 27, 5476 DOI:10.1039/D4CP04235B |
Neighbouring Cu–B6 electron reservoirs in α-borophene promote long-range C–C coupling to generate C2 products from CO2
Hongguang Wang, Peiyao Bai, Yiming Ren, Shilin Wei and Lang Xu Phys. Chem. Chem. Phys., 2025, 27, 5494 DOI:10.1039/D4CP04618H |
Side group topological structure modified orbital and condensed state characteristics enhance the electrical anti-breakdown performance of polyolefin
Shixun Hu, Cheng Tong, Xiongjie Yang, Shangshi Huang, Jun Hu, Qi Li and Jinliang He Phys. Chem. Chem. Phys., 2025, 27, 5482 DOI:10.1039/D4CP03902E |
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| Photoinduced formation of a platina-α-lactone – a carbon dioxide complex of platinum. Insights from femtosecond mid-infrared spectroscopy
Markus Bauer, Raphaela Post, Luis I. Domenianni and Peter Vöhringer Phys. Chem. Chem. Phys., 2025, 27, 5012 DOI:10.1039/D4CP03840A |
Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights
Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro and Yusuke Shiratori Phys. Chem. Chem. Phys., 2025, 27, 5024 DOI:10.1039/D4CP01324G |
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| Structure factor line shape model gives approximate nanoscale size of polar aggregates in pyrrolidinium-based ionic liquids
Ralph A. Wheeler and Emily E. Dalbey Phys. Chem. Chem. Phys., 2025, 27, 4593 DOI:10.1039/D4CP04488F |
Unraveling the orientation of an enzyme adsorbed onto a metal–organic framework
Zhiyong Xu and Jian Zhou Phys. Chem. Chem. Phys., 2025, 27, 4603 DOI:10.1039/D4CP01649A |
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| Elucidation of the Co4+ state with strong charge-transfer effects in charged LiCoO2 by resonant soft X-ray emission spectroscopy at the Co L3 edge
Daisuke Asakura, Takaaki Sudayama, Yusuke Nanba, Eiji Hosono, Hisao Kiuchi, Kosuke Yamazoe, Jun Miyawaki, Yoshihisa Harada, Atsuo Yamada, Ru-Pan Wang and Frank M. F. de Groot Phys. Chem. Chem. Phys., 2025, 27, 4092 DOI:10.1039/D4CP03759F |
Urea hydrogen-bond donor strengths: bigger is not always better
Celine Nieuwland, Angelina N. van Dam, F. Matthias Bickelhaupt and Célia Fonseca Guerra Phys. Chem. Chem. Phys., 2025, 27, 4099 DOI:10.1039/D4CP04042B |
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| An angle-selective photonic crystal for multi-physical sensing applications
Na Pei, Bao-Fei Wan, Hao-Cheng Ma, Ting-Hao Zhang, Sen Hong and Hai-Feng Zhang Phys. Chem. Chem. Phys., 2025, 27, 3558 DOI:10.1039/D4CP03468F |
High-nitrogen-content energetic BNn+ (n = 4–16) clusters
Jiale Li, Meicheng Chen, Kaiwen Liu, Kewei Ding, Hongguang Xu, Weijun Zheng and Cheng Lu Phys. Chem. Chem. Phys., 2025, 27, 3567 DOI:10.1039/D4CP03566F |
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| Flow-driven pattern formation during coacervation of xanthan gum with a cationic surfactant
Y. Stergiou, A. Perrakis, A. De Wit and K. Schwarzenberger Phys. Chem. Chem. Phys., 2025, 27, 2920 DOI:10.1039/D4CP01055H |
Controlling orbital ordering of intergrowth structures with flat [Ag(II)F2] layers to mimic oxocuprates(II)
Daniel Jezierski, José Lorenzana and Wojciech Grochala Phys. Chem. Chem. Phys., 2025, 27, 2927 DOI:10.1039/D4CP04145C |
Molecular dynamics of evaporative cooling of water clusters
Martin Klíma, Jiří Janek and Jiří Kolafa Phys. Chem. Chem. Phys., 2025, 27, 2939 DOI:10.1039/D4CP03980G |
Unveiling the molecular mechanism of Mn and Zn-catalyzed Ullmann-type C–O cross-coupling reactions
C. Rajalakshmi, Parvathi Santhoshkumar, Lydia Elizabeth Mathews, Ann Miriam Abraham, K. R. Rohit, Gopinathan Anilkumar and Vibin Ipe Thomas Phys. Chem. Chem. Phys., 2025, 27, 2948 DOI:10.1039/D4CP02777A |
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| Molecular dynamics as an efficient process to predict 15N chemical shift anisotropy at very high NMR magnetic fields
Maggy Hologne, Po-Chia Chen, François-Xavier Cantrelle and Olivier Walker Phys. Chem. Chem. Phys., 2025, 27, 2320 DOI:10.1039/D4CP03821E |
Exploring the bonding in alkaline earth halides AeX− (Ae = Be–Ba, X = F–I) from Fermi hole localization and QTAIM perspectives
Luis Rincon, Valeria Bedoya, Luis E. Seijas, Vladimir Rodríguez, Cesar Zambrano and F. Javier Torres Phys. Chem. Chem. Phys., 2025, 27, 2333 DOI:10.1039/D4CP04332D |
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| Theoretical insights into the vibrational spectra and chemical bonding of Ln(III) complexes with a tripodal N4O3 ligand along the lanthanide series
Francielle C. Machado, Mateus Quintano, Carlos V. Santos-Jr, Albano N. Carneiro Neto, Elfi Kraka, Ricardo L. Longo and Renaldo T. Moura Jr. Phys. Chem. Chem. Phys., 2025, 27, 1794 DOI:10.1039/D4CP03677H |
Laser ablation syntheses of OThS and OCeS and their characterization by rotational spectroscopy
Joshua E. Isert, Alexander R. Davies, G. S. Grubbs II and S. A. Cooke Phys. Chem. Chem. Phys., 2025, 27, 1804 DOI:10.1039/D4CP04382K |
Theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space
Dobromir A. Kalchevski, Dimitar V. Trifonov, Stefan K. Kolev, Valentin N. Popov, Hristiyan A. Aleksandrov and Teodor I. Milenov Phys. Chem. Chem. Phys., 2025, 27, 1819 DOI:10.1039/D4CP02865A |
Defect dependent electronic properties of two-dimensional transition metal dichalcogenides (2H, 1T, and 1T′ phases)
Berna Akgenc Hanedar and Mehmet Cengiz Onbaşlı Phys. Chem. Chem. Phys., 2025, 27, 1809 DOI:10.1039/D4CP04017A |
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| Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning
Eline Desmedt, Michiel Jacobs, Mercedes Alonso and Freija De Vleeschouwer Phys. Chem. Chem. Phys., 2025, 27, 1256 DOI:10.1039/D4CP03303E |
Exploring the influence of (n − 1)d subvalence correlation and of spin–orbit coupling on chalcogen bonding
Nisha Mehta and Jan M. L. Martin Phys. Chem. Chem. Phys., 2025, 27, 1274 DOI:10.1039/D4CP01877J |
Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials
Sana Bougueroua, Alexander A. Kolganov, Chloé Helain, Coralie Zens, Dominique Barth, Evgeny A. Pidko and Marie-Pierre Gaigeot Phys. Chem. Chem. Phys., 2025, 27, 1298 DOI:10.1039/D4CP02764G |
Enhancing the electronic and photocatalytic properties of (SnO2)n/(TiO2)m oxide superlattices for efficient hydrogen production: a first-principles study
Najwa Harrati, Bastien Casier and Adlane Sayede Phys. Chem. Chem. Phys., 2025, 27, 1284 DOI:10.1039/D4CP03363A |
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| B92: a complete coating icosahedral B12 core–shell structure
Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang and Ying Liu Phys. Chem. Chem. Phys., 2025, 27, 655 DOI:10.1039/D4CP03471F |
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| Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions
Amin Kiani, Wentong Zhou and Lawrence M. Wolf Phys. Chem. Chem. Phys., 2025, 27, 47 DOI:10.1039/D4CP03237C |
Nonadiabatic ab initio chemical reaction dynamics for the photoisomerization reaction of 3,5-dimethylisoxazole via the S1 electronic state
Mizuki Kimura and Shinkoh Nanbu Phys. Chem. Chem. Phys., 2025, 27, 62 DOI:10.1039/D4CP03137G |
Inversion of circularly polarized luminescence by electric current flow during transition
Ayumi Imayoshi, Shinya Fujio, Yuuki Nagaya, Misato Sakai, Atsushi Terazawa, Misa Sakura, Keita Okada, Takahiro Kimoto, Tadashi Mori, Yoshitane Imai, Masahiko Hada and Kazunori Tsubaki Phys. Chem. Chem. Phys., 2025, 27, 77 DOI:10.1039/D4CP02968B |
