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Spreading dynamics of a droplet upon impact with a liquid film containing solid particles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-20 Jiale Wang, Lei Li, Xinlong Lu, Yu Zhou, Jiandong Zhou, Dengwei Jing
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Ultrafast fragmentation of highly-excited doubly-ionized deoxyribose: role of the liquid water environment Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-20 Marie-Anne Hervé du Penhoat, Alexandre Souchaud, Aashini Rajpal, Rodolphe Vuilleumier, Marie-Pierre Gaigeot, Ivano Tavernelli, Kentaro Fujii, Akinari Yokoya, Sergio Díaz-Tendero, Marie-Françoise Politis
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Interfacial carbonyl groups of propylene carbonate facilitate the reversible binding of nitrogen dioxide Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-16 Jessica B. Clark, Heather C. Allen
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Photo-induced structural dynamics of o-nitrophenol by ultrafast electron diffraction Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-16 J. P. F. Nunes, M. Williams, J. Yang, T. J. A. Wolf, C. D. Rankine, R. Parrish, B. Moore, K. Wilkin, X. Shen, Ming-Fu Lin, K. Hegazy, R. Li, S. Weathersby, T. J. Martinez, X. J. Wang, M. Centurion
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Cytotoxic Staphylococcus aureus PSMα3 inhibits the aggregation of human insulin in vitro Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-17 Aleksandra Kalitnik, Monika Szefczyk, Alicja W. Wojciechowska, Jakub W. Wojciechowski, Marlena Gąsior-Głogowska, Joanna Olesiak-Bańska, Małgorzata Kotulska
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High-temperature rotation–vibration spectrum of iminosilylene (HNSi) Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-17 Ximing Li, Zhi Qin, Linhua Liu
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Correction: A topological path to the formation of a quasi-planar B70 boron cluster and its dianion Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-17 Pinaki Saha, Fernando Buendía, Long Van Duong, Minh Tho Nguyen
Correction for ‘A topological path to the formation of a quasi-planar B70 boron cluster and its dianion’ by Pinaki Saha et al., Phys. Chem. Chem. Phys., 2024, https://doi.org/10.1039/d2cp05452c.
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COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-14 Alexandra Wahab, Renana Gershoni-Poranne
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CuO nanostructure-decorated InGaN nanorods for selective H2S gas detection Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-16 Chandrakalavathi Thota, C. Gangadhara, Dhanalakshmi Radhalayam, Ramu Singiri, Na-Hyun Bak, Paruchuri Kondaiah, C. Ningappa, Reddeppa Maddaka, Moon-Deock Kim
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Multiple coherent amplitude modes and exciton–phonon coupling in quasi-one-dimensional excitonic insulator Ta2NiSe5 Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-15 Yaohua Jiang, Yang Mi, Jia Guo, Zixuan Wang, Ning Zhang, Bo Liu, Sheng-Nian Luo
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Enhancing the combustion of nAl with AlF3 coating: gas–solid reaction mechanism for reducing combustion agglomeration of Al powder Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-15 Chen Shen, Shi Yan, Jie Yao, Hui Ren, Xueyong Guo, Jianxin Nie, Yapeng Ou, Qingjie Jiao, Yunjun Luo
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On the brink of self-hydration: the water heptadecamer Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Bernd Hartke
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Reproducibility and stability of silane layers in nanoconfined electrochemical systems Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Dominik Duleba, Shekemi Denuga, Robert P. Johnson
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Carrier mobility and optical properties of a type-II GaSe/ZnS heterostructure as a photocatalyst: a first-principles study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Yongqiang Ma, Aida Bao, Xin Guo, Jie Wang
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Molecular phosphorescence enhancement by the plasmon field of metal nanoparticles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Niyazbek Kh. Ibrayev, Rashid R. Valiev, Evgeniya V. Seliverstova, Evgeniya P. Menshova, Rinat T. Nasibullin, Dage Sundholm
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A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid–electrolyte for battery applications Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-14 Naiara Leticia Marana, Fabrizio Silveri, Eduardo de Oliveira Gomes, Lorenzo Donà, Maddalena D'Amore, Eleonora Ascrizzi, Mauro Francesco Sgroi, Lorenzo Maschio, Anna Maria Ferrari
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Advanced theoretical design of light-driven molecular rotary motors: enhancing thermal helix inversion and visible-light activation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-14 Weiliang Shi, Jianzheng Ma, Chenwei Jiang, Tetsuya Taketsugu
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Hot carrier dynamics in metalated porphyrin–naphthalimide thin films Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-14 Md Soif Ahmed, Sudhanshu Kumar Nayak, Botta Bhavani, Dipanjan Banerjee, Seelam Prasanthkumar, Lingamallu Giribabu, Venugopal Rao Soma, Sai Santosh Kumar Raavi
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Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies? Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Amir Karton
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Phenol hydrogenation over H-MFI zeolite encapsulated platinum nanocluster catalyst Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Kexin Wang, Weiwei Zhang, Donghai Mei
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Structurally influenced optical nonlinearities and ultrafast dynamics in β-acroleyl- and β-dicyanobutadienyl-appended cobalt corroles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Inderpal Yadav, Jitendra Nath Acharyya, G. Vijaya Prakash, Muniappan Sankar
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Vibrational and electronic spectra of protonated vanillin: exploring protonation sites and isomerisation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Alejandro Gutiérrez-Quintanilla, Baptiste Moge, Isabelle Compagnon, Jennifer A. Noble
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Extended free-energy functionals for achiral and chiral ferroelectric nematic liquid crystals: theory and simulation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-13 Yu Zou, Satoshi Aya
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Reaction rate constant: a theoretical description from local temperature Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Saba Valatoon, Mojtaba Alipour
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Tight-binding model predicts exciton energetics and structure for photovoltaic molecules Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Vishal Jindal, Mohammed K. R. Aldahdooh, Enrique D. Gomez, Michael J. Janik, Scott T. Milner
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Single-atom catalysts based on C2N for sulfur cathodes in Na–S batteries: a first-principles study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-10 Wanlin Xu, Tengrui Feng, Jiezhen Xia, Rong Cao, Qi Wu
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High-temperature spectra of the PNO molecule based on robust first-principles methods Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Guangan Chen, Zhi Qin, Linhua Liu
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Hot carrier creation in a nanoparticle dimer-molecule composite Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Junais Habeeb Mokkath
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*H migration-assisted MvK mechanism for efficient electrochemical NH3 synthesis over TM–TiNO Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-09 Luyao Cui, Zijun Sun, Yawen Wang, Xuan Jian, Houfen Li, Xiao Zhang, Xiaoming Gao, Rui Li, Jianxin Liu
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Enhancement of magnetism by tailoring synthesis conditions in electron-doped superconducting nanoparticles Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Muhammad Fadhil Falhan, Suci Winarsih, Rosaldi Pratama, Muhammad Abdan Syakuur, Utami Widyaiswari, Anita Eka Putri, Risdiana
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s valence electrons in cations of metal oxides serving as descriptors for electron and hole polarons Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Junyan Tao, Taifeng Liu
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Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Zaifu Jiang, Peixin Fu, Meicheng Chen, Chen Chen, Bole Chen, Wei Dai, Kewei Ding, Cheng Lu
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Transmission line revisited – the impedance of mixed ionic and electronic conductors Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Andreas E. Bumberger, Andreas Nenning, Juergen Fleig
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Photoprocessing of cationic triazacoronene: dissociation characteristics of polycyclic aromatic nitrogen heterocycles in interstellar environments Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Domenik Schleier, Jerry Kamer, Andy Jiao, Grégory F. Schneider, Harold Linnartz, Jordy Bouwman
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Isomer-specific photofragmentation of C3H3+ at the carbon K-edge Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Simon Reinwardt, Patrick Cieslik, Ticia Buhr, Alexander Perry-Sassmannshausen, Stefan Schippers, Alfred Müller, Florian Trinter, Michael Martins
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Surface-engineered Mo2B: a promising electrode material for constructing Ohmic contacts with blue phosphorene for electronic device applications Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Jingying Yang, Xiang Liu, Xiaohui Deng, Zhenkun Tang, Liemao Cao
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A two-dimensional covalent organic framework with single-atom manganese for electrochemical NO reduction: a computational study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Jing Yu, Yu Wang, Yafei Li
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Hydrogen-bond-modulated negative linear compressibility in a V-shaped molecular crystal Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-08 Qingxin Zeng, Wenbo Qiu, Chengxi Li, Yan Sun, Jian Hao, Yinwei Li
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Theoretical study of transition metal-doped β12 borophene as a new single-atom catalyst for carbon dioxide electroreduction Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Hongjie Huang, Mingyao Chen, Rongxin Zhang, Yuxuan Ding, Hong Huang, Zhangfeng Shen, Lingchang Jiang, Zhigang Ge, Hongtao Jiang, Minhong Xu, Yangang Wang, Yongyong Cao
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Mixture of hydrogen and methane under planetary interior conditions Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Argha Jyoti Roy, Armin Bergermann, Mandy Bethkenhagen, Ronald Redmer
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Anti-plasticizing effect of water on prilocaine and lidocaine – the role of the hydrogen bonding pattern Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Xiaoyue Xu, Holger Grohganz, Thomas Rades
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Exploring tunneling ESEEM beyond methyl groups in nitroxides at low temperatures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Andrea Eggeling, Thacien Ngendahimana, Gunnar Jeschke, Gareth R. Eaton, Sandra S. Eaton
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Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Alex-Adrian Farcaş, Attila Bende
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Ga and In-based hybrid halide perovskites as an alternative to Pb: a first principles study Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Tridip Chutia, Tanmoy Kalita, Uddipana Saikia, Dhruba Jyoti Kalita
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Photophysical analysis of dual fluorescence and phosphorescence emissions observed for semi-aliphatic polyimides at lower temperatures Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Mayuko Nara, Eisuke Fujiwara, Aurimas Vyšniauskas, Vidmantas Gulbinas, Shinji Ando
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Size and shape effects on chemical ordering in Ni–Pt nanoalloys Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Pamela Camilos, Céline Varvenne, Christine Mottet
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Code generation in ORCA: progress, efficiency and tight integration Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Marvin H. Lechner, Anastasios Papadopoulos, Kantharuban Sivalingam, Alexander A. Auer, Axel Koslowski, Ute Becker, Frank Wennmohs, Frank Neese
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Resilience of Hund's rule in the chemical space of small organic molecules Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Atreyee Majumdar, Raghunathan Ramakrishnan
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Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-07 Jinhui Xing, Chao Wu, Shiqi Li, Yuanping Chen, Lizhi Zhang, Yuee Xie, Jiaren Yuan, Lichuan Zhang
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Substitution effects on the photoinduced excited state dynamics of perylenemonoimides in solution and thin films Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Suman Dhami, Mst Nasima Khatun, Chaitrali Sengupta, Parameswar Krishnan Iyer, Ravindra Pandey
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Unraveling the interaction between singlet state atomic oxygen O(1D) and water: toward the formation of oxywater and hydrogen peroxide Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Jos Suijker, Behnaz Bagheri
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Encapsulation of charged halogens by the 512 water cage Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Sara Gómez, Elizabeth Flórez, Nancy Acelas, Chiara Cappelli, Cacier Hadad, Albeiro Restrepo
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Density functional theory study of the electronic and optical properties of pentagraphyne nanotubes Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Jyotirmoy Deb, N. Bedamani Singh, Utpal Sarkar
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Local force constants and charges of the nitrosyl ligand in photoinduced NO linkage isomers in a prototypical ruthenium nitrosyl complex Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Artem A. Mikhailov, Axel Gansmüller, Krzysztof A. Konieczny, Sébastien Pillet, Gennadiy Kostin, Peter Klüfers, Theo Woike, Dominik Schaniel
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On the nature of sub-THz continuum absorption in CO2 gas, its mixture with Ar, and in pure water vapor Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 T. A. Galanina, A. O. Koroleva, I. S. Amerkhanov, E. A. Serov, M. A. Koshelev, M. Yu. Tretyakov, D. N. Chistikov, A. A. Finenko, A. A. Vigasin
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Elucidating the degradation mechanism of the nerve agent A-234 using various detergents: a theoretical investigation Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-06 Rongxin Shi, Lin Zhang, Denghui Ma, Zexing Cao
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New insight into the role of the self-assembly of heteroatom compounds in heavy oil viscosity enhancement Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-05 Jichao Fang, Bingyu Ji, Xueyu Wang, Shideng Yuan, Haiying Yu
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Two-dimensional Mo1−xB2 with ordered metal vacancies obtained for advanced thermoelectric applications based on first-principles calculations Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-05 Jie Pu, Ziyu Hu, Xiaohong Shao
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Time-resolved keto–enol tautomerization of the medicinal pigment curcumin Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-04 Mandy H. M. Leung, Matthew A. Addicoat, Stephen F. Lincoln, Gregory F. Metha, Tak W. Kee
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Narrowband emission from fully-bridged triphenylamine derivatives: insights into effects of structure modification and pressure Phys. Chem. Chem. Phys. (IF 3.3) Pub Date : 2024-05-03 Qing Zhang, Tao Liu, Yuhua Guo, Yujian Zhang, Chunyan Lv, Yue Zhang, Zexing Cao