Tuning the Transport Properties of Penta-graphene Nanoribbons
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00921B, PaperLei Wang, Rongxin Bao, Zihao Wang, Zhihao Yao, Ying ChenPenta-graphene nanoribbons (PGNRs) exhibit unique semiconducting...
View ArticlePhotodissociation of state-selected hydrogen iodide molecules following...
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01958G, PaperYucheng Wu, Zijie Luo, Shunyang Zhou, Shengrui Yu, Zhichao Chen, Quan Shuai, Dongxu Dai, Michael N R Ashfold, Kaijun...
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A charge-redistribution threshold governing methane dehydrogenation revealed...
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01581F, Paper Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Masashi Arakawa,...
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Enhancement of Triplet-Triplet Annihilation Upconversion in Organically...
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01810F, Paper Open Access  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported...
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Quantum Simulations of the Ballistic Motion of a Surface Adsorbate
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00967K, Paper Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Matthew Ord,...
View ArticleF-Interstitial Passivation Preserves Host-Like Optoelectronic Properties in...
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01030J, PaperSeyed Amin ShobeiriIn this work, we use density-functional theory to study charge compensation in ²²⁹Th:LiYF₄ and its...
View ArticleLocalization and Delocalization of Defect States in 2D Polyaramid with Carbon...
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01825D, PaperRavi Kumar Trivedi, Pritam Bhattacharyya, Chetan V Gurada, Balasaheb J NagareA systematic first-principles investigation...
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Active learning-driven global search for neutral gold clusters via neural...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01444E, PaperZhengyu Tu, Guanchen Dong, Yuxuan Chen, Qing-an Li, Xiaotong Li, Shan Zhang, Jian Li, Yuanhao Li, Pengfei GuanAn...
View ArticleFunctional Clustering as a Correction Framework for Regression Models Under...
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01866A, PaperAlexander TolbinFunctional clustering corrects poorly performing regression models under small-data constraints,...
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UV Photochemistry of the Energy-Storing Isomer of a Norbornadiene-Based...
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01643J, Paper Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Bo Durbeej,...
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Adsorption and gas-sensing performance of a ZnO-decorated WSe2 monolayer for...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01251E, PaperMohammed Benali Kanoun, Adil Alshoaibi, Shumaila Islam, Souraya Goumri-SaidThe reliable detection of toxic and greenhouse...
View ArticleA simplified theoretical model to describe the melting of metal nanocrystals
Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01786J, PaperXiaobao Jiang, Rui GaoAccurate prediction of the thermal stability of nanocrystals is of great significance for their...
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How fluorination collapses inversion barriers and increases electrophilicity...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01952H, PaperBruno A. Piscelli, Caio E. D. V. P. Nascimento, Rodrigo A. CormanichFluorination of bicyclo[1.1.0]butane markedly lowers...
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Bridging calculated charges and formal oxidation state of manganese oxides: a...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00917D, Paper Open Access  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported...
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Impact-induced hotspot formation and sensitivity descriptor in energetic...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01042C, PaperWenjuan Li, Mingjie Wen, Jiahe Han, Qingzhao Chu, Dongping ChenFrom impact-induced hotspot formation to predictive...
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Accurate interdomain contacts in a mixed folded protein from NMR-guided...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01833E, Paper Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Billy Hobbs, Noor...
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Oxygen 1s photoelectron spectroscopy of gaseous alcohols and the σ-inductive...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00887A, Paper Open Access  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mahmoud Abu-samha,...
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Gradient engineering enabled thermoelectric performance optimization in...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01061J, PaperYu Zhou, Li-Li Sun, Ya-Hui Chen, Yu Feng, Lan Jia, Zhen-Sheng LiInterfacial charge redistribution drives gradient engineering...
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Barrierless proton and hydrogen atom migrations in photoionized benzaldehyde...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01152G, PaperSupriyo Dey, Piyali Chatterjee, Subhra Sankar Dutta, Tapas ChakrabortyThis study uniquely demonstrates barrierless...
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The relationship between the pore architecture of MFI zeolites and isoamylene...
Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00622A, CommunicationZijian Wang, Jiashuo Zheng, Jiahan Li, Hao Pang, Ming Ke, Zhaozheng SongDuring the isoamylene oligomerization...
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