Resultados de búsqueda - Density functionals

Enhancing NO3− reduction on BiFeO3/Cu cathode via ferroelectric polarization: A novel strategy for surface electronic structure regulation. por Chen, Hao, Li, Houfen, Zhao, Yue, Ma, Yunlong, Liu, Zhichao, Li, Rui, Wang, Sufang, Zhou, Aijuan, Yue, Xiuping, Meng, Haibing, Yu, Hongtao, Zhao, Xu

Ver este registro en EBSCOhost

Gallium and germanium leaching from jarosite cake by organic acid: a combined experimental and DFT approach. por Mondal, Partha Pratim, Hintersatz, Christian, Dhiman, Soniya, Guy, Bradley Martin, Matys, Sabine, Ahammad, Shaikh Ziauddin, Jain, Rohan

Ver este registro en EBSCOhost

Metallic Conductivity in a Two-Dimensional Cobalt Dithiolene Metal-Organic Framework. por Clough, Andrew J., Skelton, Jonathan M., Downes, Courtney A., de la Rosa, Ashley A., Yoo, Joseph W., Walsh, Aron, Melot, Brent C., Marinescu, Smaranda C.

Ver este registro en EBSCOhost

Versatile Assembly of Metal-Coordinated Calix[4]resorcinarene Cavitands and Cages through Ancillary Linker Tuning. por Pei, Wen-Yuan, Yang, Jin, Ma, Jian-Fang, Xu, Guohai, Wu, Hui, Zhou, Wei, Chen, Banglin

Ver este registro en EBSCOhost

Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach. por Stratford, Joshua M., Mayo, Martin, Allan, Phoebe K., Pecher, Oliver, Borkiewicz, Olaf J., Wiaderek, Kamila M., Chapman, Karena W., Pickard, Chris J., Morris, Andrew J., Grey, Clare P.

Ver este registro en EBSCOhost

Enhanced Superconductivity in Restacked TaS Nanosheets. por Jie Pan, Chenguang Guo, Changsheng Song, Xiaofang Lai, Hui Li, Wei Zhao, Hui Zhang, Gang Mu, Kejun Bu, Tianquan Lin, Xiaoming Xie, Mingwei Chen, Fuqiang Huang

Ver este registro en EBSCOhost

APPLICATION OF THE GAUSSIAN TIME-DEPENDENT HARTREE METHOD TO THE STUDY OF THE GROUND STATE OF NEON CLUSTERS. por RAMOS-RAMOS, A. R., URANGA-PIÑA, L., MARTÍNEZ-MESA, A.

Ver este registro en EBSCOhost

Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions. por Gallington, Leighanne C., In Soo Kim, Wei-Guang Liu, Yakovenko, Andrey A., Platero-Prats, Ana E., Zhanyong Li, Wang, Timothy C., Hupp, Joseph T., Farha, Omar K., Truhlar, Donald G., Martinson, Alex B. F., Chapman, Karena W.

Ver este registro en EBSCOhost

Unraveling the mechanism and Fe2O3/Ca2Fe2O5 synergistic catalysis in gas-phase reductive decomposition of CaSO4 toward sustainable lime production. por Xia, Xiao, Wei, Yifei, Tian, Yeshun, Wu, Changliang, Duan, Guangbin, Liu, Zongming, Jiang, Chenyu

Ver este registro en EBSCOhost

Fenton pretreatment promotes selective heavy metal removal while retaining phosphorus during sludge pyrolysis-calcination. por Liu, Hongfei, Li, Yanlong, Liu, Yuedi, Yu, Siwen, Li, Rundong

Ver este registro en EBSCOhost

Optimizing soil tetrabromobisphenol A remediation through iron-based activation of persulfate: A comparative analysis of homogeneous and heterogeneous systems. por Yuan, Xuehong, Yu, Shuntao, Liu, Yiwei, Zhang, Xinfei, Zhang, Sai, Xue, Nandong, Hu, Xiaojun

Ver este registro en EBSCOhost

Adiabatic Versus Nonadiabatic Photoisomerization in Photochromic Ruthenium Sulfoxide Complexes: A Mechanistic Picture from Density Functional Theory Calculations. por Göttle, Adrien J., Dixon, Isabelle M., Alary, Fabienne, Heully, Jean-Louis, Boggio-Pasqua, Martial

Ver este registro en EBSCOhost

Upcycling sediment wastes into S-scheme heterojunctions for efficient photocatalytic tetracycline degradation: Performance, DFT calculations and toxicity assessment. por Su, Ni, Yang, Shuo, Wang, Mohan, Liu, Yuanyuan, Yuan, Ruixian, Zhang, Hefan, Liang, Zhao, Lu, Changyu

Ver este registro en EBSCOhost

First-Principle Study of the Structural, Electronic, and Optical Properties of Cubic InNP Ternary Alloys under Hydrostatic Pressure. por Hattabi, I., Abdiche, A., Moussa, R., Riane, R., Hadji, K., Soyalp, F., Varshney, Dinesh, Syrotyuk, S.V., Khenata, R.

Ver este registro en EBSCOhost

Distortion-Controlled Reactivity and Molecular Dynamics of Dehydro-Diels-Alder Reactions. por Peiyuan Yu, Zhongyue Yang, Yong Liang, Xin Hong, Yanwei Li, Houk, K. N.

Ver este registro en EBSCOhost

Tuning Conductance in π-σ-π Single-Molecule Wires. por Su, Timothy A., Li, Haixing, Klausen, Rebekka S., Widawsky, Jonathan R., Batra, Arunabh, Steigerwald, Michael L., Venkataraman, Latha, Nuckolls, Colin

Ver este registro en EBSCOhost

Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66. por Platero-Prats, Ana E., Mavrandonakis, Andreas, Gallington, Leighanne C., Yangyang Liu, Hupp, Joseph T., Farha, Omar K., Cramer, Christopher J., Chapman, Karena W.

Ver este registro en EBSCOhost

Changes in Social Density: Relationships With Functional Interaction and Perceptions of Job Characteristics, Role Stress, and Work Satisfaction.

Ver este registro en EBSCOhost

In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane. por Mu-Jeng Cheng, Goddard III, William A.

Ver este registro en EBSCOhost

Self-Association and Nitroaromatic-Induced Deaggregation of Pyrene Substituted Pyridine Amides. por Sung Kuk Kim, Jong Min Lim, Tuhin Pradhan, Hyo Sung Jung, Lynch, Vincent M., Jong Seung Kim, Dongho Kim, Sessler, Jonathan L.

Ver este registro en EBSCOhost