Vibrational frequencies utilized for the assessment of exchange–correlation functionals in the description of metal–adsorbate systems: C2H2 and C2H4 on transition-metal surfaces

Ray Miyazaki, Somayeh Faraji, Sergey V. Levchenko, Lucas Foppa and Matthias Scheffler

Catal. Sci. Technol., 2024, 14, 6924
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Exploring the Intricacies of Glycerol Hydrodeoxygenation on Copper Surface: A Comprehensive Investigation with the Aid of Machine Learning Force Field

Srishti Gupta, Ajin Rajan, Edvin Fako, Tiago J. Goncalves, Imke B. Müller, Jithin John Varghese, Ansgar Schäfer and Sandip De

J. Phys. Chem. C, 2025, 129, 6262
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How Solvation Energetics Dampen the Hydrogen Evolution Reaction to Maximize Zinc Anode Stability

Kingshuk Roy, Ashutosh Rana, Tushar K Ghosh, Joseph N Heil, Sayan Roy, Kathryn J Vannoy, Brian M. Tackett, Ming Chen and Jeffrey E. Dick

Advanced Energy Materials, 2024, 14
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Investigation of the Pd(1−x)Zn x alloy phase diagram using ab initio modelling approaches

Lara Kabalan, Igor Kowalec, Santiago Rigamonti, Maria Troppenz, Claudia Draxl, C Richard A Catlow and Andrew J Logsdail

J. Phys.: Condens. Matter, 2023, 35, 405402
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In Vitro and In Vivo Degradation of the New Dissolvable Surgical Wire, Produced from Zn Based Low Alloy by Hot and Cold Drawing

A. Milenin, P. Kustra, U. Lelek-Borkowska, M. Wróbel, M. Marzec, J. Sulej-Chojnacka, J. Półrolniczak, I. Polkowska and B. Nowicka

Metall Mater Trans A, 2024, 55, 3434
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Toward Understanding the Formation of Coke during the MCS Reaction: A Theoretical Approach

Ingeborg-Helene Svenum, Sylvain Gouttebroze and Francesca L. Bleken

J. Phys. Chem. C, 2023, 127, 6680
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Investigation into the synergistic roles of exposed crystal planes and S vacancies during the photo-Fenton degradation of sulfadiazine via pyrite with three different morphologies

Qian Zhang, Jianhua Li, Yang Li, Lishan Zhang, Shan Zhong, Xuan Ru and Xiaohua Shu

Separation and Purification Technology, 2025, 353, 128538
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Plasma-assisted catalysis for graphene pre-nucleation: the role of high-index nickel nanocrystal surfaces

Tursunpulat Juraboev, Feruz Khaydarov, Quan-Zhi Zhang, Aamir Shahzad and Umedjon Khalilov

Chemical Physics Letters, 2025, 880, 142411
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Graphene at Liquid Copper Catalysts: Atomic‐Scale Agreement of Experimental and First‐Principles Adsorption Height

Hao Gao, Valentina Belova, Francesco La Porta, Juan Santiago Cingolani, Mie Andersen, Mehdi Saedi, Oleg V. Konovalov, Maciej Jankowski, Hendrik H. Heenen, Irene M. N. Groot, Gilles Renaud and Karsten Reuter

Advanced Science, 2022, 9
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Rules Describing CO2 Activation on Single-Atom Alloys from DFT-Meta-GGA Calculations and Artificial Intelligence

Herzain I. Rivera-Arrieta and Lucas Foppa

ACS Catal., 2025, 15, 2916
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Unlocking Catalytic Potential in Electrochemical Energy Transformations by Strain Engineering

Ziqi Zhou, Tong Wu, Zikang Li, Mingzi Sun, Qiuyang Lu, Lu Lu, Baian Chen, Hon Ho Wong, Cheuk Hei Chan and Bolong Huang

ChemistryEurope, 2025
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Influence of Pt addition on corrosion resistance of Sn-9Zn-0.02Al-xPt solder alloys

Zhihang Zhang, Yajia Liu, Tao Ma, Shiqiang Zhang, Xinquan Yang, Wei Shao, Jihua Huang, Shuhai Chen, Zheng Ye, Wanli Wang and Jian Yang

Corrosion Science, 2024, 240, 112430
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Tracing Pd and Pt Release during the Hydrogen Evolution Reaction Using Inductively Coupled Plasma Mass Spectrometry: Metal Dissolution, Nanoparticle Detachment, or Catalyst Layer Instability?

Arnaud Viola, Vincent Martin and Frédéric Maillard

J. Phys. Chem. C, 2025
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Plasmon-Enhanced C2H4 Generation in the CO2 Electroreduction Reaction on a CuPd Tandem Catalyst

Li Zhu, Kang Liu, Huang Jingwei Li, Ziwen Mei, Yicui Kang, Qin Chen, Xiaojian Wang, Hang Zhang, Xin Zi, Qiyou Wang, Junwei Fu, Evangelina Pensa, Andrei Stefancu, Min Liu and Emiliano Cortés

J. Am. Chem. Soc., 2025, 147, 33003
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Formation of dimethyldichlorosilane (M2) in the Müller-Rochow process at the molecular level

Ingeborg-Helene Svenum, Sylvain Gouttebroze and Francesca L. Bleken

Catalysis Today, 2025, 445, 115075
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Density Functional Theory-Based Indicators to Estimate the Corrosion Potentials of Zinc Alloys in Chlorine-, Oxidizing-, and Sulfur-Harsh Environments

Azamat Mukhametov, Insaf Samikov, Elena A. Korznikova and Andrey A. Kistanov

Molecules, 2024, 29, 3790
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Surface Engineering for Ultrathin Metal Anodes Enabling High-Performance Zn-Ion Batteries

Ziyi Hu, Linming Zhou, Dechao Meng, Liyan Zhao, Weina Wang, Yihua Li, Yuhui Huang, Yongjun Wu, Shikuan Yang, Linsen Li and Zijian Hong

ACS Appl. Mater. Interfaces, 2023, 15, 5161
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Investigating the Effect of Morphology on Nanoparticle Catalyst Reactivity: Example of Anthraquinone Hydrogenation

Jeremie Zaffran, Jing Yu, Sebastien Paul and Qingyi Gu

ChemCatChem, 2025, 17
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