Sökresultat - "DFT calculations"

Dynamic CO2 Adsorption Reconfiguration Directs Product Branching on Heterogeneous Dual-Atom Catalysts

Liu, Tianyang, Yang, Zeyu, Wang, Zifan, Xu, Tianze, Li, Tianchun, Jing, Yu

Nature of Reactive Mn–Oxygen Complexes in the Catalytic Oxidative Coupling of Aryllithiums: A Combined Mass Spectrometric and Theoretical Approach

Gatineau, David^aff1, Bouammali, Amal^aff2, Bideaux, Victor^aff1, Hermange, Philippe^aff3, Taillefer, Marc^aff2, Jaroschik, Florian^aff2, Gimbert, Yves^aff1

Proximity Effects in Electronic Metal–Support Interactions: O‑Vacancy Formation and CO Adsorption on Ru/ZrO2 Model Catalysts

Li, Mengru, Groß, Axel, Behm, R. Jürgen

Integration of Carbon-Doped ZnO/S Cathode and Silicon/Graphene Nanoplate Anode for Silicon–Sulfur Batteries

Aslfattahi, Navid^aff1, Kiai, Maryam Sadat^{aff2, aff3}, Baydogan, Nilgun^aff4, Samylingam, Lingenthiran^aff5, Kadirgama, Kumaran^{aff6, aff7, aff8}, Kok, Chee Kuang^aff5

Disentangling the Contribution of Surface and Bulk Ti3+ Defects to the Band Gap States of Rutile TiO2(011)

Gao, Yajie^{aff1, aff7}, Wang, Kaiping^aff2, Wang, Tianjun^aff4, Xia, Shucai^aff1, Hao, Qunqing^aff1, Wang, Zhiqiang^aff5, Wen, Bo^aff2, Ren, Zefeng^aff1, Yang, Xueming^{aff1, aff6}, Selloni, Annabella^aff3, Zhou, Chuanyao^{aff1, aff7}

Investigation of Symmetric and Nonsymmetric Dithienothiophene-dioxide Derivatives as Fluorescent Emitters for Luminescent Solar Concentrators

Bartolini, Matteo^aff1, Picchi, Alberto^aff2, Pryshchepa, Hanna^aff2, Carlotti, Marco^aff2, Coppola, Carmen^{aff1, aff3, aff4}, Sambucari, Greta^aff5, Franchi, Daniele^aff1, Dessì, Alessio^aff1, Reginato, Gianna^aff1, Sinicropi, Adalgisa^{aff1, aff3, aff4}, Di Donato, Mariangela^{aff1, aff5}, Mordini, Alessandro^{aff1, aff6}, Pucci, Andrea^{aff1, aff2}, Zani, Lorenzo^aff1, Calamante, Massimo^{aff1, aff6}

Atomistic Simulation of Defect Processes Involved in the Reaction-Diffusion-Drift Model of NBTI

Freire, Teofilo Cobos, Mahapatra, Souvik, Shluger, Alexander L.

2024 IEEE International Integrated Reliability Workshop (IIRW)

Atomic and Electronic Structures of 1D Phosphorus Nanoring and Nanohelix

Choi, Young Woo^{aff1, aff2, aff6}, Lee, Yangjin^{aff1, aff2, aff3, aff4}, Kim, Kwanpyo^aff3, Zettl, Alex^{aff1, aff2, aff5}, Cohen, Marvin L.^{aff1, aff2}

Humidity Disrupts Structural and Chiroptical Properties of Chiral 2D Perovskites

Nurdillayeva, Raushan N.^{aff1, aff2}, Moral, Raphael F.^{aff1, aff3}, Pols, Mike^aff4, Lee, Do-Kyoung^{aff1, aff3}, Altoe, Virginia^aff1, Schwartz, Craig P.^aff3, Tao, Shuxia^aff4, Sutter-Fella, Carolin M.^aff1

Outer-Sphere CO Release Mechanism in the Methanol-to-Syngas Reaction Catalyzed by a Ru-PNP Pincer Complex

Liu, Jiali^{aff1, aff2}, Rama, Raquel J.^aff3, Cordero-Lanzac, Tomás^aff3, Safy, Mohamed E. A.^aff4, Franke, Robert^{aff1, aff2}, Nova, Ainara^{aff3, aff4}

Ambient and Selective Electrochemical Dinitrogen Fixation to NH3 Catalyzed by Microporous Organic–Inorganic Hybrid Copper Phosphonate

Purohit, Smruti Vardhan^{aff1, aff2}, Dash, Bibek^aff3, Menezes, Prashanth W.^{aff4, aff5}, Bhanja, Piyali^aff1, Jena, Bikash Kumar^{aff1, aff2}

Unraveling the Roles of the ZnO Surface Structure and Second Metal Doping in Tuning the Catalytic Performance of Ethane Dehydrogenation

Zhang, Lixing^aff1, Han, Bingying^aff1, Wang, Baojun^aff1, Fan, Maohong^{aff2, aff3}, Ling, Lixia^aff1, Zhang, Riguang^aff1

Fluoride Ion Passivation of CsPbBr3 Nanocrystals at Room Temperature for Highly Efficient and Stable White Light-Emitting Diodes

Liu, Wenqiang^aff1, Qi, Zitong^aff1, Liu, Tuanning^aff1, Zhang, Yang^aff2

Electron-Withdrawing Effects in Cobalt Porphyrin Catalysts Boost Homogeneous Photocatalytic Hydrogen Evolution in Neutral Aqueous Solutions

Liu, Chengyu, de Haas, Titus, Buda, Francesco, Bonnet, Sylvestre

Rh-Catalyzed [8+1] Cycloaddition of Vinyl Biscyclopropanes with CO for the Synthesis of Nine-Membered Carbocycles

Zhou, Yi, Jin, Yi, Li, Xinxuan, Liu, Xi-Jia, Wang, Yi, Yu, Zhi-Xiang

The Influence of Interlocking Effects in Conjugated Polymers Synthesized by Aldol Polycondensation on Field-Effect Transistor Properties and Morphology

Shih, Yen-Han^aff1, Wu, Guan-Lin^aff1, Chueh, Pin-Hsiang^aff1, Chen, Jing-Chun^aff1, Tsai, Chu-Yen^aff1, Wang, Ting-Yu^aff1, Yu, Ming-Hsuan^aff1, Li, Yi-Pei^aff1, Chen, Wen-Chang^{aff1, aff2}, Chueh, Chu-Chen^aff1

Uncovering the Crucial Role of Oxygen Vacancy in Altering Activity and Selectivity of CO2 Hydrogenation on ZnGa2O4 Spinel Surfaces

Xi, Meng-Jia^aff1, Yu, Xi-Yang^aff1, Su, Xue^aff1, Xiong, Lei^aff4, Ning, Xiaogang^aff4, Gao, Peng^aff3, Huang, Zheng-Qing^aff1, Chang, Chun-Ran^{aff1, aff2}

Electron Transfer in Heterojunctions Comprised of Co3O4 Nanorods Decorated with CoP Nanoparticles for Electrocatalytic Water Splitting

Lu, Wenjuan^aff1, Cai, Xiaodong^aff1, Jiao, Danhua^aff2, Li, Tianxue^aff3, Xu, Weiwei^aff3, Xu, Liangliang^aff4, Wang, Yue^aff5, Wang, Qizhao^aff6

31P NMR Chemical Shift Anisotropy in Paramagnetic Lanthanide Phosphide Complexes

Baldwin, Jack^aff1, Bonham, Katherine L.^aff2, Thompson, Toby R. C.^aff1, Gransbury, Gemma K.^aff1, Whitehead, George F. S.^aff1, Vitorica-Yrezabal, Iñigo J.^aff1, Lee, Daniel^aff2, Chilton, Nicholas F.^{aff1, aff3}, Mills, David P.^aff1

Oxygen Vacancy-Rich Cobalt-Doped MnO2 Nanorods for Zn Ion Batteries

Chen, Xiaowen^aff1, Xu, Zihan^aff2, Guo, Sai^aff2, Sun, Bo^aff2, Li, Qijian^aff2, Meng, Qingkun^aff2, Wei, Fuxiang^aff2, Qi, Jiqiu^aff2, Sui, Yanwei^{aff1, aff2}, Cao, Peng^aff3