Resultados de búsqueda - Density functionals

Incisive Structure--Spectroscopic Correlation in Oligothiophenes Functionalized with (±) Inductive/Mesomeric Fluorine Groups: Joint Raman and DFT Study. por Casado, Juan, Hernández, Victor, Delgado, María C. Ruiz, Ortiz, Rocío P., Navarrete, Juan T. López, Facchetti, Antonio, Marks, Tobin J.

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19-Electron Intermediates and Cage-Effects in the Photochemical Disproportionation of [CpW(CO)] with Lewis Bases. por Cahoon, James F., Kling, Matthias F., Schmatz, Stefan, Harris, Charles B.

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Geometric and Electronic Structure of the Heme-Peroxo-Copper Complex [(FTPP)Fe-(O)-Cu"(TMPA)](CIO). por del RíO, Diego, Sarangi, Ritimukta, Chufän, Eduardo E., Karlin, Kenneth D., Hedman, Britt, Hodgson, Keith O., Solomon, Edward I.

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Variable-Temperature F NMR and Theoretical Study of 1,9- and 1 ,7-CF(CF) and C and C-CF(CF): Hindered CF Rotation and Through-Space J Coupling. por Kareev, Ivan E., Quiñones, Gustavo Santiso, Kuvycho, Igor V., Khavrel, Pavel A., Ioffe, Ilya N., Goldt, Ilya V., Lebedkin, Sergey F., Seppelt, Konrad, Strauss, Steven H., Boltalina, Olga V.

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Theoretical Study of Binding of Metal-Doped Graphene Sheet and Carbon Nanotubes with Dioxin. por Hong Seok Kang

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"Concerted" Transition State, Stepwise Mechanism. Dynamics Effects in CCEnyne Allene Cyclizations. por Bekeie, Tefsit, Christian, Chad F., Lipton, Mark A., Singleton, Daniel A.

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Water-Promoted Hydrolysis of a Highly Twisted Amide: Rate Acceleration Caused by the Twist of the Amide Bond. por Mujika, Jon Iñaki, Maria Mercero, Jose, Lopez, Xabier

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Rhodium Boryl Complexes in the Catalytic, Terminal Functionalization of Alkanes. por Hartwig, John F., Cook, Kevin S., Hapke, Marko, Incarvito, Christopher D., Yubo Fan, Webster, Charles Edwin, Hall, Michael B.

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Spectroscopy and Quantum Chemical Modeling Reveal a Predominant Contribution of Excitonic Interactions to the Bathochromic Shift in α-Crustacyanin, the Blue Carotenoprotein in the... por van Wijk, Arjan A. C., Spaans, Arnold, Uzunbajakava, Natallia, Otto, Cees, De Groot, Huub J. M., Lugtenburg, Johan, Buda, Francesco

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Valence and Dipole-Bound Anions of the Most Stable Tautomers of Guanine. por Haranczykti, Maciej, Gutowski, Maciej

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Bioassay-guided isolation and characterisation of α-glucosidase inhibitors from Sanghuangporus baumii. por Hu, Xiaoyan, Wang, Yanling, Lin, Yuhao, Yang, Nini, Yao, Junyi, Shan, Weiguang, Rao, Guiwei, Ying, Youmin

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Acute ketone monoester supplementation in young adults: modulating metabolic and neurocognitive functions across body weights. por Yu, Qian, Wong, Ka Kit, Lei, On Kei, Armada-da-Silva, Paulo A.S., Wu, Zongze, Nie, Jinlei, Shi, Qingde, Kong, Zhaowei

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A low-dose prebiotic fiber supplement reduces lipopolysaccharide-binding protein concentrations in a subgroup of young, healthy adults consuming low-fiber diets. por Romo, Eduardo Z., Hong, Brian V., Agus, Joanne K., Jin, Yanshan, Kang, Jea Woo, Zivkovic, Angela M.

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Preparation of K2CO3-activated biochar from peanut shell and Chlorella for enhanced carbamazepine adsorption: Performance, mechanism, and reusability. por Li, Zhenzhen, Wu, Jiayu, Cheng, Ting, Zhou, Liling, Yang, Yujia

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Sustainable management of textile waste and dye pollution: Waste cotton-derived nitrogen-doped biochar for enhanced environmental remediation and resource recovery. por Wang, Wenxia, Sun, Huixian, Liu, Luhao, Xiong, Xueyun, Xu, Guorong, Yu, Dunxi, Zheng, Chen, Zhang, Dajie

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Chitosan-polyethyleneimine synergistic coating enables pH-responsive adaptive immobilization of sporadically released Cd/Zn in intensive farmland. por Wang, Xinyao, Gu, Gaoyuan, Bi, Changlong, Peng, Chong, Wang, Yuanfei, Zhang, Yu, Yang, Shuyi, E, Tao

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Quorum sensing signals in reclaimed water enhance bacterial transport in carbonate porous media. por Chen, Guang, Li, Yunyi, Gan, Pengfei, Liang, Jialiang, Wang, Shuai, Shen, Yun, Tong, Meiping

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Metal ions inhibit extracellular organic matter-sensitized photodegradation of sulfamethoxazole by suppressing triplet-state formation. por Li, Renna, Kang, Longfei, Jiang, Qiwen, Shu, Qingrong, Li, Yizi, Wang, Xiaohong, Feng, Li, Liu, Yongze, Tian, Yajun, Zhang, Liqiu

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Atomistic mechanistic insights into CO2 capture and hydrogenation on Ni–Sn co-doped graphene: A DFT–MD approach for environmental management. por Naji, Dhay S., Abdullateef, Ameer Abdulrazzaq, Jasim, Ali Fadhil, Hachim, Safa K., Kadhim, Mustafa M.

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Facile fabrication of PTFE/PET composite membrane with reinforced hydrophilic and antifouling properties for sustainable decentralized water system purification. por Song, Ludi, Fang, Yujie, Chen, Xin, Zhou, Ziyuan, Chen, Liping, Yang, Jun, Li, Ying, Wu, Yaqin, Zhu, Haitao, Zhang, Lin, Gao, Congjie

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