Resultados de búsqueda - Density functionals

X-ray Absorption Edge Spectroscopy and Computational Studies on LCuO Species: Superoxide—Cu versus Peroxide—Cu Bonding. por Sarangi, Ritimukta, Aboelella, Nermeen, Fujisawa, Kiyoshi, Tolman, William B., Hedman, Britt, Hodgson, Keith O., Solomon, Edward I.

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Stepwise Cope Rearrangement of Cyclo-biphenalenyl via an Unusual Multicenter Covalent π-Bonded Intermediate. por Jingsong Huang, Kertesz, Mikios

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A DFT/CDM Study of Metal-Carboxylate Interactions in Metalloproteins: Factors Governing the Maximum Number of Metal-Bound Carboxylates. por Dudev, Todor, Lim, Carmay

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Mechanism of NO Reduction by the μ-S Tetranuclear Cu Cluster of Nitrous Oxide Reductase. por Goreisky, Serge I., Ghosh, Somdatta, Solomon, Edward I.

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Location, Acid Strength, and Mobility of the Acidic Protons in Keggin 12-HPWO: A Combined Solid-State NMR Spectroscopy and DFT Quantum Chemical Calculation Study. por Jun Yang, Janik, Michael J., Ding Ma, Anmin Zheng, Mingjin Zhang, Neurock, Matthew, Davis, Robert J., Chaohui Ye, Feng Deng

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Structural Transitions in the Polyalanine α-Helix under Uniaxial Strain. por Ireta, Joel, Neugebauer, Jörg, Scheffler, Matthias, Rojo, Arturo, Galván, Marcelo

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Ethene Epoxidation Selectivity Inhibited by Twisted Oxametallacycle: A DFT Study on Ag Surface-Oxide. por Bocquet, Marie-Laure, Loffreda, David

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Differential Effects of the Zn-His-Bkb vs Zn-His-[Asp/Glu] Triad on Zn-Core Stability and Reactivity. por Yen-lin Lin, Yu-ming Lee, Carmay Lim

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Spectroscopic and Computational Studies of the ATP : Corrinoid Adenosyltransferase (CobA) from Salmonella enterica: Insights into the Mechanism of Adenosylcobalamin Biosynthesis. por Stich, Troy A., Buan, Nicole R., Escalante-Semerena, Jorge C., Brunold, Thomas C.

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Determination of the Temperature Dependence of the H--D Spin--Spin Coupling Constant and the Isotope Effect on the Proton Chemical Shift for the Compressed Dihydride Complex [Cp★Ir... por Gelabert, Ricard, Moreno, Miquel, Liuch, José M., Liedos, Agusti, Heinekey, D. Michael

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Reactions of d° Group 4 Amides with Dioxygen. Preparation of Unusual Oxo Aminoxy Complexes and Theoretical Studies of Their Formation. por Ruitao Wang, Xin-Hao Zhang, Shu-Jian Chen, Xianghua Yu, Chang-Sheng Wang, Beach, David B., Yun-Dong Wu, Zi-Ling Xue

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How Does the cAMP-Dependent Protein Kinase Catalyze the Phosphorylation Reaction: An ab Initio QM/MM Study. por Cheng, Yuhui, Zhang, Yingkai, Mccammont, J. Andrew

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Real "zero energy consumption" for efficient antibiotics degradation by floating photocatalysis: modeling, degradation pathway and toxicity assessment. por Guo, Xinrui, Su, Qi, Fan, Xiaoyu, Liu, Xianjing, Wang, Ying

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Electronic structure and adsorption behavior of 2PANI with selected gases: a DFT approach. por Ekincioğlu, Yavuz

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Structural and functional alterations of posterior cingulate cortex subregions in successful cognitive aging. por Wang, Jie, Li, Yunfei, Feng, Tianyuyi, Xu, Ruixia, Li, Jiaqi, Zheng, Yanling, Hu, Yang, Zhao, Xiaohu

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The Relationship Between Postural Balance, Posture and Postural Awareness in Patients Diagnosed with Osteoporosis. por Elbastı, Muhammet Şahin, Çelebi, Kardelen, Yentür, Songül Bağlan

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Unsaturated lactones from Aspergillus ochraceopetaliformis. por Bai, Jing-Jie, Pan, Hong-Qian, Liu, Qiong, Li, Duo-Xiu, Zhu, Bai-Chuan, Zhang, Ying-Ming, Zhao, Ai-Hong, Yuan, Cheng-Shan

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Miliseol A–D: new lanostane triterpenoids from Miliusa sessilis and their wound-healing activity. por Pootaeng-on, Yupa, Sirirak, Jitnapa, Yodsin, Nuttapon, Kuntiyong, Punlop, Charoensuksai, Purin, Wongprayoon, Pawaris, Jiajaroen, Suwadee, Chainok, Kittipong, Rayanil, Kanok-on

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SEEKING OUT THE HIDDEN HYDROGENS IN RNA. por Gordon, Eva J.

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12-h abstinence-induced functional connectivity density changes and craving in young smokers: a resting-state study. por Zhao, Shuzhi, Li, Yangding, Li, Min, Wang, Ruonan, Bi, Yanzhi, Zhang, Yajuan, Lu, Xiaoqi, Yu, Dahua, Yang, Likun, Yuan, Kai

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