Search Results - "Density functional theory calculations"

Unexpected Room-Temperature Selective Catalytic Reduction of NO x with NH3 over Metal-Free Carbon-Based Catalysts

Duan, Rucheng^{aff1, aff2}, Fu, Yu^aff1, Li, Zhuocan^{aff1, aff2}, Wang, Xin^{aff1, aff2}, Gao, Meng^aff1, Yu, Yunbo^{aff1, aff2, aff3}, He, Guangzhi^{aff1, aff2}, He, Hong^{aff1, aff2, aff4}

Theoretical Insights into the Efficient Reduction of Nitrate to Ammonia on Crystalline Carbon Nitride

Xie, Fangting^aff1, Cai, Xu^aff1, Li, Yi^{aff1, aff2}, Zhang, Yongfan^{aff1, aff2}, Lin, Wei^{aff1, aff2}

Copper(I)-Catalyzed α,β-Dehydrogenative [2 + 3] Heteroannulation of Saturated Amines with Diaziridinone via Hydrogen Atom Transfer

Du, Zihang^aff1, Zhang, Jiahao^aff1, Lv, Xueli^aff3, Zhang, Kun^aff1, Ji, Wei^aff1, Wang, Minyan^aff3, Jing, Su^aff1, Hu, Jiefeng^{aff1, aff2}

Atomically precise Cu6 nanoclusters for oxygen evolution catalysis: a combined experimental and theoretical study: Atomically precise Cu6 nanoclusters for oxygen evolution catalysis

Chen, Meng-Yao^Aff1, Shen, Long-Yun^Aff2, Qin, Lu-Bing^Aff1, Ciucci, Francesco^{Aff3, Aff4, Aff5, Aff6, IDs12598024030553_cor1}, Tang, Zheng-Hua^{Aff1, IDs12598024030553_cor2}

Enhancing Alkaline Hydrogen Evolution Electrocatalysis through Hydrogen Spillover in a Ni3S2@Cu2S Heterostructure

Xiang, Lijuan^aff1, Zhang, Yuanhao^aff1, Li, Nan^aff1, Liu, Yuhua^aff1, Guo, Jing^aff1, Pang, Bingxue^aff1, Huang, Guoqing^aff2

Two-Electron or Four-Electron Nanocatalysis for Aerobic Glucose Oxidation: A Mechanism-Driven Prediction Model

Wang, Xiaoli^{aff1, aff2}, Li, Qiao-Zhi^aff1, Zheng, Jia-Jia^aff1, Gao, Xingfa^aff1

Pt3Sn0.5Mn0.5 Intermetallic Electrocatalyst with Superior Stability for CO-Resilient Methanol Oxidation

Lu, Yongmei^aff1, Liang, Lecheng^aff2, Ye, Shao^aff2, Chen, Zheng^aff1, Zhao, Weiyue^aff1, Cui, Zhiming^aff2

Solvent-Modulated Multiple Active Hydrogen Species in Furfural Hydrogenation

Dong, Minghua^{aff1, aff2, aff3}, Luan, Sen^{aff1, aff2, aff3}, Wu, Yuxuan^{aff1, aff2, aff3}, Zhang, Bin^{aff1, aff3}, Liu, Ye^{aff1, aff3}, Liu, Huizhen^{aff1, aff2, aff3}, Han, Buxing^{aff1, aff2, aff3}

Dispersion Stability and the Reaction Mechanism of Boron Nitride Nanosheets in a Cementitious Alkaline Environment: An Experimental and Computational Study

Ranjkesh Rashteh Roudi, Mehdi^aff1, Hosseini, Amin^aff1, Ranjkesh, Masoud^aff1, Pan, Zhu^aff2, Habibnejad Korayem, Asghar^aff1

Ferroheme/Ferriheme Directly Involved in the Synthesis and Decomposition of Hydrazine as an Electron Carrier during Anammox

Wang, Zhenxin, Yu, Qilin, Zhao, Zhiqiang, Zhang, Yaobin

On-Surface Synthesis of Polyene-Linked Porphyrin Cooligomer

Sun, Kewei^{aff1, aff2}, Ishikawa, Atsushi^aff3, Itaya, Ryota^aff4, Toichi, Yuichiro^aff4, Yamakado, Takuya^aff5, Osuka, Atsuhiro^aff5, Tanaka, Takayuki^aff5, Sakamoto, Kazuyuki^{aff4, aff6}, Kawai, Shigeki^{aff2, aff7}

One-dimensional hollow porous Ru–CuO nanofibers covered with ZIF-71 for H2S gas sensing and its first-principle study: One-dimensional hollow porous Ru–CuO nanofibers

Qiu, Chang-Kun, Wang, Lin, An, Fei, Zhang, Hao, Li, Qing-Run, Wang, Hao-Zhi, Li, Ming-Jun, Guo, Jing-Yu, Jia, Pei-Lin, Liu, Zong-Wei, Zhu, Liang, Xu, Wei^{Aff1, IDs12598024029772_cor1}, Zhang, Dong-Zhi^{Aff2, IDs12598024029772_cor2}

Distance-Dependent Evolution of Electronic States in Kagome-Honeycomb Lateral Heterostructures in FeSn

Pham, Tuan Anh^aff1, Kang, Seoung-Hun^aff2, Ozbek, Yasemin^aff1, Yoon, Mina^aff2, Zhang, Pengpeng^aff1

Twist-Angle Tuning of Electronic Structure in Two-Dimensional Dirac Nodal Line Semimetal Au2Ge on Au(111)

Tian, Qiwei^aff1, Bagheri Tagani, Meysam^aff2, Izadi Vishkayi, Sahar^aff3, Zhang, Chen^aff1, Li, Bo^aff1, Zhang, Li^aff1, Yin, Long-Jing^aff1, Tian, Yuan^aff1, Zhang, Lijie^aff1, Qin, Zhihui^aff1

Combined Experimental and Density Functional Theory Study on the Mechanism of the Selective Catalytic Reduction of NO with NH3 over Metal-Free Carbon-Based Catalysts

Duan, Rucheng^{aff1, aff2}, Li, Zhuocan^{aff1, aff2}, Fu, Yu^{aff1, aff2}, Shan, Yulong^aff1, Yu, Yunbo^{aff1, aff2, aff3}, He, Guangzhi^{aff1, aff2}, He, Hong^{aff1, aff2, aff3}

Integrated Computational and Experimental Framework for Inverse Screening of Candidate Antibacterial Nanomedicine

Zheng, Jia-Jia^aff1, Wang, Xiaoyu^{aff2, aff3}, Li, Zeqi^aff4, Shen, Xiaomei^aff5, Wei, Gen^aff2, Xia, Pufeihong^aff4, Zhou, Yi-Ge^aff4, Wei, Hui^aff2, Gao, Xingfa^aff1

Recent Advances in Single-Atom Catalyst for Solar Energy Conversion: A Comprehensive Review and Future Outlook

Mehmood, Saad, Sk, Saddam, Abraham, B. Moses, Ahmadipour, Mohsen, Pal, Ujjwal, Dutta, Joydeep, Professor, 1964

print

Spin gapped metals: A novel class of materials for multifunctional spintronic devices

Sasioglu, E., Tas, M., Ghosh, Sagnik, Beida, W., Sanyal, Biplab, Blugel, S., Mertig, I., Galanakis, I.

print

Localized surface plasmon resonance improving sensitivity of dye-sensitized photoelectrochemical sensors for Hg²⁺ detection

Wang, Hanyu^Aff1, Zhou, Yue^Aff1, Zhong, Xinyu, Li, Xinyang, Guo, Xiaoyu, Liu, Xinling, Wen, Ying, Yang, Haifeng^{Aff1, IDs00604025071483_cor1}, Wu, Yiping^{Aff1, IDs00604025071483_cor2}

Revealing the different metallurgical resistance of pristine and defective graphene to titanium by studying the wetting behavior of Ag-Cu-Ti eutectic alloy at a moderate temperature

Mengying Yang, Hassaan Ahmad Butt, Yangju Feng, Dmitry Krasnikov, Yucheng Lei, Albert G. Nasibulin, Yaotian Yan, Junlei Qi, Zeyu Wang

electronic resource

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