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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 |
