Resultados de búsqueda - Density functionals

Radio frequency-enhanced remediation of PAHs-contaminated soils using peroxydisulfate: Performance and mechanistic insights. por Qi, Wenhao, Sheng, Anxu, Lan, Dawei, Zhao, Zezhou, Shi, Yao, Zhang, Fengjiao, Lin, Jiang, Ran, Ying, Lou, Wei, Chen, Jing, Wu, Xiaohui, Wang, Linling

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Interfacial confinement effects in MOF-derived C/CuO for peroxymonosulfate activation: Non-radical pathway-mediated thiamethoxam degradation. por Zhu, Shibo, Pu, Mengjie, Zhang, Chao, Shen, Zihan, Lin, Mi, Wang, Xinzhi, Zhang, Zhe, Xu, Bentuo, Huang, Mingzhi

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Lower gray matter density and functional connectivity in the anterior insula in smokers compared with never smokers. por Stoeckel, Luke E., Chai, Xiaoqian J., Zhang, Jiahe, Whitfield‐Gabrieli, Susan, Evins, A. Eden

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PO-05-065 HIGH DENSITY PACE-MAPPING TO IDENTIFY FUNCTIONAL ARRHYTHMOGENIC SUBSTRATE IN SCAR-MEDIATED VENTRICULAR TACHYCARDIA. por Hanaki, Yuichi, Komatsu, Yuki, IIOKA, YUTO, Nogami, Akihiko

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Poly(deep eutectic solvent)@MOF-801 for technical surveillance of carbaryl: Pesticide residue safety control strategy. por He, Xicheng, Yang, Yumin, Cao, Ying, Wang, Ziming, Li, Haixiang, Liu, Zhiliu, Wang, Yan, Li, Fengyun, Zhang, Qian, Yusuf, Abdulla, Li, Feiran, Hu, Mi, Deng, Yadan, Wang, Xiyue, Liu, Zhaoyi, Sun, Weibo, Wang, Hui, Li, Xiaoxia

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Insights into photocatalytic degradation of phthalate esters over MSnO3 perovskites (M = Mg, Ca): Experiments and density functional theory. por Ye, Quanyun, Liu, Chenhui, Wu, Pingxiao, Wu, Jiayan, Lin, Lin, Li, Yihao, Ahmed, Zubair, Rehman, Saeed, Zhu, Nengwu

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Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Theory Calculations on Superoxide Reductase: Role of the Axial Thiolate in Reactivity. por Dey, Abhisheka, Jenney Jr., Francis E., Adams, Michael W. W., Johnson, Michael K., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.

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Characterization of a Genuine lron(V)-Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations. por Petrenko, Taras, Debeer George, Serena, Aliaga-Alcalde, Nüria, Bill, Eckhard, Mienert, Bernd, Yuming Xiao, YiSong Guo, Sturhahn, Wolfgang, Cramer, Stephen P., Wieghardt, Karl, Neese, Frank

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Serum high-density lipoprotein cholesterol concentration and functional state: The Korean Urban Rural Elderly (KURE) Study. por Choi, Hansol, Kim, Hyeon Chang, Stefani, Katherine M., Lee, Ju-Mi, Yoon, Young Mi, Lee, Eun Young, Kim, Kyoung Min, Rhee, Yumie, Youm, Yoosik, Kim, Chang Oh

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ANÁLISIS ALL-ELECTRON DE LA ESTRUCTURA ELECTRÓNICA DEL ThO Y UO EN LA APROXIMACIÓN TB-LMTO-ASA. por Anota, E. Chigo, Silva, J. F. Rivas

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Effect of Bone Mineral Density on Functional and Radiological Results in Conservatively Treated Distal Radius Fractures. por Onay, Tolga, Orak, Mehmet Müfit, Oltulu, İsmail, Çağırmaz, Talat, Gümüştaş, Seyit Ali, Bulut, Güven, Bekler, Halil İbrahim

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Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective. por Saielli, Giacomo, Nicolaou, K. C., Ortiz, Adrian, Hongjun Zhang, Bagno, Alessandro

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Probing Structural Perturbation in a Bent Molecular Crystal with Synchrotron Infrared Microspectroscopy and Periodic Density Functional Theory Calculations. por Pejov, Ljupčo, Panda, Manas K., Taro Moriwaki, Naumov, Panče

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Chiroptical properties of ajugol investigated by quantum chemical calculation using time-dependent density functional theory. por Li, Li, Liu, Yan-Fei, Si, Yi-Kang, Yu, De-Quan

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Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters. por Ai-Jie Mao, Xiao-Yu Kuang, Hao Cheng, Li-Huan Zhang, Xiao-Rong Cheng

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How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Function... por Wang, Fang, Xia, Chungu, de Visser, Sam P., Wang, Yong

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Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies. por Losch, Pit, Joshi, Hrishikesh R., Vozniuk, Olena, Grünert, Anna, Ochoa-Hernández, Cristina, Jabraoui, Hicham, Badawi, Michael, Schmidt, Wolfgang

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Helical Gold Nanorods as Chiral Recognition Nanostructures: A Relativistic Density Functional Theory Study. por Xiaojing Liu, Hamilton, Ian P.

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Placental diffusion derived vessel density in fetal growth restriction: a functional magnetic resonance imaging study. por He, Junshen, Clark, Alys, James, Jo, Chen, Chunlin, Liu, Ping

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Trends in Covalency for d- and f-Element Metallocene Dichlorides Identified Using Chlorine K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory. por Kozimor, Stosh A., Ping Yang, Batista, Enrique R., Boland, Kevin S., Burns, Carol J., Clark, David L., Conradson, Steven D., Martin, Richard L., Wilkerson, Marianne P., Wolfsberg, Laura E.

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