Search Results - "density function theory calculation"

Experimental Raman spectra analysis of selected PFAS compounds: Comparison with DFT predictions

Kumar, Amit ^{a, ⁎}, Rothstein, Joshua C. ^a, Chen, Yangxiu ^b, Zhang, Hong ^b, Zhao, Yiping ^a

Decoding PFAS contamination via Raman spectroscopy: A combined DFT and machine learning investigation

Chen, Yangxiu ^a, Yang, Yanjun ^b, Cui, Jiaheng ^b, Zhang, Hong ^{a, ⁎}, Zhao, Yiping ^{c, ⁎}

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Metallic Co Nanoarray Catalyzes Selective NH3 Production from Electrochemical Nitrate Reduction at Current Densities Exceeding 2 A cm−2

Xiaohui Deng, Yongpeng Yang, Lei Wang, Xian‐Zhu Fu, Jing‐Li Luo

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Understanding composition-dependent catalytic performance of PdAg for the hydrogenation of 1,3-butadiene to 1-butene

Haowen Ma, Xiaopei Xu, Haoxiang Xu, Huixia Feng, Yuan Xie, Daojian Cheng

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