Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive sub-nanomaterials

Katarzyna M. Krupka, Lenard L. Carroll and María Pilar de Lara-Castells

RSC Adv., 2025, 15, 2086
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Oxidative dehydrogenation of cyclohexene on atomically precise subnanometer Cu4−nPdn (0 ≤ n ≤ 4) tetramer clusters: the effect of cluster composition and support on performance

Juraj Jašík, Stanislav Valtera, Mykhailo Vaidulych, Muntaseer Bunian, Yu Lei, Avik Halder, Hana Tarábková, Martin Jindra, Ladislav Kavan, Otakar Frank, Stephan Bartling and Štefan Vajda

Faraday Discuss., 2023, 242, 70
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Support effects on conical intersections of Jahn–Teller fluxional metal clusters on the sub-nanoscale

Katarzyna M. Krupka and María Pilar de Lara-Castells

Phys. Chem. Chem. Phys., 2024, 26, 28349
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Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: ab initio evidences in (Cu5–Cu5)n (n < 3) cases

Berta Fernández and María Pilar de Lara-Castells

Phys. Chem. Chem. Phys., 2022, 24, 26992
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Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics

Lenard L. Carroll, Lyudmila V. Moskaleva and María Pilar de Lara-Castells

Phys. Chem. Chem. Phys., 2023, 25, 15729
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Electrochemical coupling in subnanometer pores/channels for rechargeable batteries

Yao-Jie Lei, Lingfei Zhao, Wei-Hong Lai, Zefu Huang, Bing Sun, Pauline Jaumaux, Kening Sun, Yun-Xiao Wang and Guoxiu Wang

Chem. Soc. Rev., 2024, 53, 3829
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A practical post-Hartree-Fock approach describing open-shell metal cluster-support interactions. Application to Cu3 adsorption on benzene/coronene

Katarzyna M. Krupka, Agnieszka Krzemińska and María Pilar de Lara-Castells

RSC Adv., 2024, 14, 31348
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Room temperature dynamics of atomic clusters adsorbed on graphene: a machine-learning force field molecular dynamics study

Ramasamy Murugesan, Ewald Janssens, Joris Van de Vondel and Michel Houssa

Phys. Chem. Chem. Phys., 2026, 28, 2178
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How general is the effect of the bulkiness of organic ligands on the basicity of metal–organic catalysts? H2-evolving Mo oxides/sulphides as case studies

Anna Rovaletti, Ulf Ryde, Giorgio Moro, Ugo Cosentino and Claudio Greco

Phys. Chem. Chem. Phys., 2022, 24, 29471
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An alternative catalytic cycle for selective methane oxidation to methanol with Cu clusters in zeolites

Mario Gallego, Avelino Corma and Mercedes Boronat

Phys. Chem. Chem. Phys., 2024, 26, 5914
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Nanoeffects in the design of catalysts for green energy technologies

Fernando Buendia-Zamudio, Jie Zhao, Janobiddinkhuja Bahodurov and Sergey M. Kozlov

Nano Energy, 2026, 155, 112062
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Trends and advances in the development of nanodiamond-graphene core-shell materials in heterogeneous catalysis

Liyun Zhang, Kang Gao, Chaoan Liang, Guangjing Feng, Jiali Sun, Peng Zhang and Yuxiao Ding

Journal of Energy Chemistry, 2025, 106, 398
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Breakdown of the correlation between oxidation states and core electron binding energies at the sub-nanoscale

Federico Loi, Monica Pozzo, Luca Sbuelz, Luca Bignardi, Paolo Lacovig, Ezequiel Tosi, Silvano Lizzit, Aras Kartouzian, Ulrich Heiz, Rosanna Larciprete, Dario Alf è and Alessandro Baraldi

Applied Surface Science, 2023, 619, 156755
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Chitosan derived efficient and stable Pd nano-catalyst for high efficiency hydrogenation

Xingli Zheng, Yan Li, Wendian Li, Xianglin Pei and Dongdong Ye

International Journal of Biological Macromolecules, 2023, 241, 124615
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Spatially isolated dual-active sites enabling selective hydrogenation

Sai Zhang and Yongquan Qu

Cell Reports Physical Science, 2024, 5, 101793
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Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun$_{n}$ and Pdn$_{n}$Cu6−n$_{6-n}$ Clusters (n<7$n\lt 7$). Ab Initio Benchmarking of DFT

Katarzyna M. Krupka, Alexander O. Mitrushchenkov and María Pilar de Lara‐Castells

Small Structures, 2026, 7
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Probiotic exopolysaccharide-mediated green synthesis of zinc oxide-hydrogel composites: A nature-derived platform for antimicrobial, biomedical, and edible coating applications

Rosalin Nath, Moupriya Nag, Soumyadeep Chakraborty, Soumya Pandit, Dibyajit Lahiri, Roshnai Sen, Bijan Biswas, Harjot Singh Gill, Mithul Rajeev, Shubham Sharma, Shashi Prakash Dwivedi, Debasmita Bhattacharya and Kakoli Dutta

Next Research, 2026, 9, 101672
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High‐level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn‐Teller molecules

Alexander O. Mitrushchenkov and María Pilar de Lara‐Castells

ChemPhysChem, 2023, 24
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Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes

Thantip Roongcharoen, Giorgio Conter, Luca Sementa, Giacomo Melani and Alessandro Fortunelli

J. Chem. Theory Comput., 2024, 20, 9580
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Electronic and structural effects of MgO(100) support on CO adsorption in coinage metal hexamers

Jonathan C. Luque-Ceballos, Alessandro Fortunelli and Alvaro Posada-Amarillas

Computational and Theoretical Chemistry, 2025, 1254, 115499
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Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

Jason Wang, Matthew Toledo Rozycki, Xiao Tong and Michael G. White

Langmuir, 2023, 39, 13481
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Localized thermal levering events drive spontaneous kinetic oscillations during CO oxidation on Rh/Al2O3

Donato Decarolis, Monik Panchal, Matthew Quesne, Khaled Mohammed, Shaojun Xu, Mark Isaacs, Adam H. Clark, Luke L. Keenan, Takuo Wakisaka, Kohei Kusada, Hiroshi Kitagawa, C. Richard A. Catlow, Emma K. Gibson, Alexandre Goguet and Peter P. Wells

Nat Catal, 2024, 7, 829
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Entropy-Derived Synthesis of the CuPd Sub-1nm Alloy for CO2-to-acetate Electroreduction

Siyang Nie, Liang Wu, Qingda Liu and Xun Wang

J. Am. Chem. Soc., 2024, 146, 29364
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Ultrasound‐Assisted Preparation and Performance Regulation of Electrocatalytic Materials

Qibo Deng, Shuang Chen, Wenliu Wu, Shiyu Zhang, Cuihua An, Ning Hu and Xiaopeng Han

ChemPlusChem, 2024, 89
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An Ab Initio Journey toward the Molecular‐Level Understanding and Predictability of Subnanometric Metal Clusters

María Pilar de Lara‐Castells

Small Structures, 2024, 5
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Cluster–support and anharmonic effects in the infrared spectra of Cu 5 –coronene

Katarzyna M. Krupka, Malgorzata Biczysko and María Pilar de Lara-Castells

Molecular Physics, 2025
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Morphology induced defects and crystal facet engineering in CQD@CdS photocatalyst for efficient hydrogen generation

Bishal Kumar Nahak, Joemer Adorna, Sovan Kumar Sunkuru, Ruey-an Doong and Fan Gang Tseng

Applied Surface Science, 2024, 675, 160754
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A synergistic Aloe vera assisted green synthesis of silver and cobalt nanocomposite: practical utility in the synthesis of high‐value chemicals

Jai Shri Kaur and Preeti Singh

J of Chemical Tech & Biotech, 2025, 100, 1973
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Speciation of Nanocatalysts Using X-ray Absorption Spectroscopy Assisted by Machine Learning

Prahlad K. Routh, Nicholas Marcella and Anatoly I. Frenkel

J. Phys. Chem. C, 2023, 127, 5653
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Fundamental Interactions of Bimetallic CuxPdy (x + y = 4) Clusters Supported on the α-WC(0001) Surface and Their Performance for CO2 Adsorption and Dissociation

Carlos Jimenez-Orozco, Elizabeth Flórez and José A. Rodriguez

J. Phys. Chem. C, 2025, 129, 12362
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Tailoring hydrophilicity and electronic interactions and transfer: Enhancing hydrogen production through size-tuned CuNi alloys

Jun Zhang, Yimeng Cao, Fang Chen, Mengdie Cai, Jia-qi Bai, Qin Cheng, Jingshuai Chen, Chang-Jie Mao and Song Sun

Fuel, 2024, 366, 131364
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Tailored oxygen vacancy engineering in hierarchical ceria-based materials: A pathway to high-efficiency solar hydrogen generation

Abhay Sanker Enchoormana Vasudevan, Cicy Varghese, R. Reshma, Alex Dennis, B.S. Arun Sasi, Sarah Susan Jolly and A.R. Twinkle

International Journal of Hydrogen Energy, 2026, 233, 155068
DOI: 10.1016/j.ijhydene.2026.155068