Search Results - "DFT calculation"

Regulation of Surface Terminal Hydroxyl Coverage of FeOCl Catalyst via Crystal Facet Protection for Enhanced H2O2 Activation

Chen, Shuxun^aff1, Liang, Jianxing^aff1, Li, Jingdong^aff1, Bao, Chenyu^aff1, Chen, Yushan^aff1, Yue, Dongting^aff2, Fan, Maohong^{aff3, aff4}, Li, Kan^aff1, Jia, Jinping^aff1

Dynamic Water-Driven Competitive Strategy Enables Selective and Easily Regenerable C2H2/C2H4 Separation on Gallate-Based Metal–Organic Framework Nanostructures

Su, Mengxuan^aff1, Wang, Xiaojing^aff1, Su, Wei^aff1, Wang, Zhangyou^aff1, Sun, Yan^aff2, Liu, Jia^aff2

A‑Site Deficiency-Mediated Creation of Oxygen Vacancies in LaMnO3‑δ Nanofibers for Efficient Nitrate Reduction

Lv, Yaxin^aff1, Ren, Jing^aff1, Jiang, Min^aff2, Wang, Ran^aff2, Guo, Haoran^aff2, Sun, Xuping^aff3, Guo, Xiaodong^aff4, Li, Tingshuai^aff1

Unprecedented Dual Radical Initiation in Visible-Light Photoredox-Catalyzed X–H (X = Si and B) Insertions of Sulfoxonium Ylides

Xu, Mengyu^aff1, Wang, Yujing^aff1, Fu, Rui^aff1, Bao, Xiaoguang^{aff1, aff2}

Exclusive Formate Reaction Route over Pd/NiN4Cl for High-Performance Formic Acid Oxidation

Zhao, Xiaomei^aff1, Liang, Chenjia^aff2, Hou, Xiaoxia^aff2, Gao, Ningze^aff2, Chen, Teng^aff2, Lu, Haoyu^aff2, Huang, Baoyu^aff3, Ding, Weiping^aff2

Regulating the Combinations of Donor and Acceptor Units via DFT Calculations for Photocatalysts with Efficient Electron–Hole Separation and Transfer Dynamics

Xie, Lin-Fu^aff1, Niu, Ling^aff1, Xie, Ting-Ting^aff3, Liang, Liu-Bin^aff1, Zhao, Yang-Xia^aff1, Ni, Qing-Ling^aff1, Gui, Liu-Cheng^{aff1, aff2}, Wang, Xiu-Jian^aff1

Reactivity of Carbonyl-Containing Solid Polymer Electrolytes in Lithium–Metal Batteries from First-Principles Molecular Dynamics

Wu, Liang-Ting^{aff1, aff2}, Mindemark, Jonas^aff3, Brandell, Daniel^aff3, Jiang, Jyh-Chiang^{aff1, aff2}

Promising Multicomponent Cubic Alloys for Hydrogen Storage: Insights from First-Principles Calculations and Machine Learning

Nefzi, Zeineb^aff1, Barreteau, Celine^aff1, Levrel, Lucas^aff1, Crivello, Jean-Claude^aff2

Combination of Density Functional Theory and Machine Learning Provides Deeper Insight of the Underlying Mechanism in the Ultraviolet/Persulfate System

Liang, Jialiang^aff1, Wang, Dudan^aff1, Zhen, Peng^aff1, Wu, Jingke^aff1, Li, Yunyi^aff1, Liu, Fuyang^aff2, Shen, Yun^aff3, Tong, Meiping^aff2

Rapid Screening Strategy of 2D Materials for Li-Ion Battery (LIB) Electrode Based on Deep Neural Networks (DNN)

Yang, Zhi, Sun, Jianping, Yang, Yu, Chai, Yuxin, Liu, Yuyang

d‑π Orbital Interaction Promoting NO x Selective Reduction on the Mn-Doped α‑Fe2O3(001) Catalyst

Liu, Xueqing^aff1, Cheng, Siqing^aff1, Yuan, Shengnan^aff1, Zhu, Xuechen^aff1, Sun, Chuanzhi^aff1, Liu, Hao^aff1, Chen, De-Zhan^aff1, Huang, Fang^aff1, Dong, Lin^aff2

Computational Screening Guiding the Development of a Covalent-Organic Framework-Based Gas Sensor for Early Detection of Lithium-Ion Battery Electrolyte Leakage

Zhao, Liangdan^{aff1, aff2}, Yu, Chunyi^{aff1, aff2}, Wu, Xiaoyu^aff3, Zuo, Mingrui^{aff1, aff2}, Zhang, Qian^aff1, Dong, Qiuchen^aff1, Ding, Lifeng^{aff1, aff2}

Structural Changes in Atomically Precise Ag29 Nanoclusters upon Sequential Attachment and Detachment of Secondary Ligands

Roy, Jayoti^aff1, Das, Amitabha^aff2, Jana, Arijit^aff1, Chakraborty, Papri^{aff3, aff4}, Neumaier, Marco^{aff3, aff4}, Hahn, Horst^{aff3, aff5}, Pathak, Biswarup^aff2, Kappes, Manfred M.^{aff3, aff4}, Pradeep, Thalappil^{aff1, aff6}

Experiment–Theory Synergy: Connecting the Kinetics of the Molecular Catalysis of Electrochemical Reactions with Calculated Energy Landscapes

Durin, Gabriel^{aff1, aff2}, Costentin, Cyrille^aff1

Phase-Regulated FeSe2@(1T-2H)-MoSe2 Derived from Anderson-Type Polyoxometalate as an Efficient Electrocatalyst for the Nitrogen Reduction Reaction

Wang, Xinming^aff1, Yang, Mengle^{aff1, aff2}, Gómez-García, Carlos J.^aff3, Cao, Xixian^aff1, Jin, Zhongxin^aff1, Ma, Huiyuan^aff1, Pang, Haijun^aff1, Yang, Guixin^aff1

Magnetic and Multiferroic Properties of Two-Dimensional FePX3 and CuFeP2X6 (X = S, Se, and Te)

Wang, Qingyang^aff1, Niu, Mengmeng^aff1, Zhou, Weikang^aff1, Ma, Yicheng^aff1, Huang, Chun^aff1, Yang, Gege^aff1, Shao, Yan^aff1, Wu, Xu^aff1, Wang, Cong^aff2, Ji, Wei^aff2, Wang, Yeliang^aff1, Qiao, Jingsi^aff1

Improved CH4 Detection Utilizing Pt-Decorated ZnO Nanorods-Coated on a Dynamic Microcantilever Surface

Aprilia, L., Nuryadi, R., Gandaryus Saputro, A., Arman Wella, S., Md Isa, I., Abu Bakar, S., Neo, Y., Mimura, H.

Enhanced Pyrolysis of Low to Medium Maturity Oil Shale with Lanthanide and Nitrogen Co-doped Carbon Quantum Dot Catalysts: Mechanistic Insights and Kinetic Implications

Wang, Li^{aff1, aff2}, Xiong, Ruiying^{aff1, aff2}, Guo, Jixiang^{aff1, aff2}, Li, Chi^{aff1, aff2}, Chen, Xiangwei^{aff1, aff2}, Zhang, Wenlong^{aff1, aff2}, Gao, Chenhao^{aff1, aff2}

Electrochemical Synthesis and Conductivity Fine Tuning of the 2D Iron-Quinoid Metal–Organic Framework

Wei, Huijie, Qin, Faxiang

Design, Synthesis, and Herbicidal Activity Study of Novel Pyrazole-Carboxamides as Potential Transketolase Inhibitors

Li, Chengkun^aff1, Wang, Junmin^aff1, Dong, Haijiao^aff2, Yang, Dongchen^aff2, Li, Peng^aff1, Cao, Shuang^aff1, Li, Chao^aff1, An, Zexiu^{aff2, aff3}, Zhang, Jinlin^aff2, Wang, Yan-En^aff1