Nanoparticle shapes by using Wulff constructions and first-principles calculations

Scholarly Works

• Lyssenko, S.; Amar, M.; Sermiagin, A.; Minnes, R. Carboxylic ligands and their influence on the structural properties of PbTe quantum dots. PLOS One 2025, 20, e0328972. doi:10.1371/journal.pone.0328972
• Uppala, V. V. S.; Dones Lassalle, C. Y.; Kelm, J. E.; Camp, A. M.; Ter Horst, M. A.; Esker, A. R.; Dempsey, J. L.; Madsen, L. A. Ligand Exchange and Binding at the Surface of PbS Quantum Dots Quantified Using Multimodal Magnetic Resonance. ACS nano 2025. doi:10.1021/acsnano.5c03943
• McIntyre, S. M.; Garden, A. L. Computational modelling of nanoparticle catalysis. Nanoscale 2025, 17, 14491–14520. doi:10.1039/d4nr04364b
• Huang, Y.; Thompson, G. B.; Weinberger, C. R. The Role of Carbon Depletion in the Morphology of Transition Metal Carbide Crystals. Crystal Growth & Design 2025, 25, 4881–4891. doi:10.1021/acs.cgd.5c00395
• Liu, L.; Ahmadi, Y.; Kim, Y.-H.; Kim, K.-H. Advances in morphological and interfacial tuning of metal oxides for electrochemical CO2 conversion. Progress in Materials Science 2025, 155, 101522. doi:10.1016/j.pmatsci.2025.101522
• Wang, N. GDGen: A gradient descent-based methodology for the generation of optimized spatial configurations of customized clusters in computational simulations. Computer Physics Communications 2025, 310, 109526. doi:10.1016/j.cpc.2025.109526
• Manjit Borah. Theoretical Insights into Growth Mechanisms of ZnO Nanorods. Journal of Nanoscience and Technology 2025, 10, 995–998. doi:10.30799/jnst.357.25100201
• Liang, K. R.; Mildren, R. P.; Stampfl, C. Diamond surface nano-structures in an oxidizing atmosphere: A first principles study. Surface Science 2025, 754, 122685. doi:10.1016/j.susc.2024.122685
• Fan, Y.; Chen, Y.; Wang, J.; Gu, L.; Zhou, K.; Gong, Y.; Liu, W.; Zhao, Y.; Liu, X.; Nie, J. Insights into crystal growth and morphology evolution mechanism of multi-component carbide: Experiments and first-principles calculations. Journal of Materials Science & Technology 2025, 240, 27–34. doi:10.1016/j.jmst.2025.03.057
• Li, L.; Li, R.; Ma, S.; Lei, D.; Wang, Y.; Peng, X. New insight into influence of the morphology of α-calcium sulfate hemihydrate on the properties of high-strength gypsum blocks: Experimental and DFT simulation studies. Construction and Building Materials 2025, 466, 139992. doi:10.1016/j.conbuildmat.2025.139992
• Salami, R.; Zeng, Y.; Han, X.; Rohani, S.; Zheng, Y. Exploring catalyst developments in heterogeneous CO2 hydrogenation to methanol and ethanol: A journey through reaction pathways. Journal of Energy Chemistry 2025, 101, 345–384. doi:10.1016/j.jechem.2024.08.069
• Chu, R.; Freni, G.; Li, N.; Wu, K.; Cheng, Y.; Xiao, B. Atomic Structure Evolutions and Electric Pre-Breakdown Properties of the Mushroom-Head Like Cu Nanotips Under Radiofrequency Electric Field from ED-MD-PIC Simulations. Lecture Notes in Electrical Engineering; Springer Nature Singapore, 2025; pp 103–115. doi:10.1007/978-981-96-0897-3_11
• Foderà, V.; Giarnieri, I.; Ospitali, F.; Ho, H. P.; Benito, P.; Righi, M. C. Superior Catalytic Properties of Iron and Iron Carbide for Hydrogen Production Via Methane Dissociation: First Principles Calculation and Experimental Verification. Elsevier BV 2025. doi:10.2139/ssrn.5257593
• Onilude, H. A.; Awote, O. K.; Baraka, A. T. Volume and Time Variations of Chrysobalanus Icaco Leaf Extracts as Key Parameters in the Green Synthesis of Gold Nanoparticles. Elsevier BV 2025. doi:10.2139/ssrn.5281344
• Kalra, K.; Kalia, S.; Jaswal, P.; Kamboj, U.; Chhabra, V.; Prasad, N. Role of phytochemicals in the synthesis of ZnO nanoparticles from various parts of plants: A review. In AIP Conference Proceedings, AIP Publishing, 2025; pp 40003–040003. doi:10.1063/5.0244363
• Hensley, A. J. R.; Chaudhary, N.; Cardwell, N.; Onyango, I.; Wang, Y.; Wu, D.; McEwen, J.-S. Capturing Surface Coverage Effects in Heterogeneous Catalysis. The Journal of Physical Chemistry C 2024, 129, 1907–1929. doi:10.1021/acs.jpcc.4c05086
• Zhang, Y.; Wang, H.; Cui, J.; He, T.; Xu, Y.; Zhang, J. Anatase TiO2 film with dominant (001) facets prepared by radio frequency atmospheric pressure plasma. The European Physical Journal Applied Physics 2024, 99, 29. doi:10.1051/epjap/2024230239
• Zhang, G.; Li, Y.; Du, G.; Lu, J.; Wang, Q.; Wu, K.; Zhang, S.; Chen, H.; Zhang, Y.; Xue, H.; Shakouri, M.; Liu, Z.; Pang, H. Spiral‐Concave Prussian Blue Crystals with Rich Steps: Growth Mechanism and Coordination Regulation. Angewandte Chemie 2024, 137. doi:10.1002/ange.202414650
• Zhang, G.; Li, Y.; Du, G.; Lu, J.; Wang, Q.; Wu, K.; Zhang, S.; Chen, H.-Y.; Zhang, Y.; Xue, H.-G.; Shakouri, M.; Liu, Z.; Pang, H. Spiral-Concave Prussian Blue Crystals with Rich Steps: Growth Mechanism and Coordination Regulation. Angewandte Chemie (International ed. in English) 2024, 64, e202414650. doi:10.1002/anie.202414650
• Kandegedara, R. M. E. B.; Krishnamurthy, S.; Grein, C.; Sivananthan, S. Analysis on the shape of α-Sn CQDs. Journal of Applied Physics 2024, 136. doi:10.1063/5.0219505

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