Search Results - Density functionals

Toward a Chemical Mechanism of Proton Pumping by the B-Type Cytochrome c Oxidases: Application of Density Functional Theory to Cytochrome ba[sub3] of Thermus thermophilus. by Fee, James A., Case, David A., Noodleman, Louis

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Hydrogen and Carbon Vapour Pressure Isotope Effects in Liquid Fluoroform Studied by Density Functional Theory. by Takao Oi, Ryota Mitome, Satoshi Yanase

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Hydrogen Spillover Mechanism on a Pd-Doped Mg Surface as Revealed by ab initio Density Functional Calculation. by Du, A. J., Smith, Sean C., Yao, X. D., Lu, G. O.

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Interfacial charge-transfer–driven uptake and reduction of hexavalent chromium on amine-functionalized bentonite: mechanistic insights into surface chemistry and electron-transfer... by Zhang, Yuxin, Wang, Yulin, Liu, Yifei, Li, Aoqi, Yu, Shuyi, Fang, Yun, Wang, Guowei, Zhou, Fang, Yu, Junxia, Chi, Ruan, Xiao, Chunqiao

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Single adsorption and co-adsorption of aldehyde molecules over (111) surface of precious metal: A theoretical perspective evaluation. by Zhang, Zhengyun, Liu, Manmen, Peng, Mingjun, Zhang, Kunhua, Zhou, Xiaolong

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Arsenic species-adaptive removal from groundwater by carbon foam-supported Mn-doped FeOOH with precisely regulated Fe/Mn ratios. by Li, Heng, Liang, Tian, Zeng, Qian, Wang, Zhigang, Xiong, Ying, Yan, Bing

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Mechanistic insights into selective Pb(II) removal by magnetic sludge-derived biochar: A combined experimental and DFT study. by Ding, Ermao, Wang, Shichen, Zhao, Ke, Li, Xiang, Zhao, Zuoping

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The influence of external electric field on the crystallization and adhesion characteristics of calcium sulfate-type scale: A mechanism study by DFT calculation and experiment. by Han, Yong, Song, Yongze, Zhang, Qingrui, Jiao, Tifeng

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Leaching behaviors and mechanisms of Pt, Pd, and Rh from spent chemical catalysts in a Ce(OH)4–HCl system. by Li, Huan, Liu, Xudong, Lai, Yaobin, Li, Jian, Xie, Dongyue, Peng, Guan, Zhang, Hui, Qi, Tao

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Valorization of waste R227ea refrigerant into fuels and chemicals via supercritical water gasification: A ReaxFF-MD and DFT study. by Wang, Shukun, Liu, Chao, Yu, Wei, Huo, Erguang

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Understanding roles of different radicals (·OH, SO4·- and ClO·) in the thiacloprid degradation. by Lv, Guochun, Fu, Yunxi, Wang, Guiyin, Cheng, Zhang, Yang, Zhanbiao, Xu, Changlian, Qi, Xin, Cai, Junzhuo, Xu, Xiaoxun

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Reaction Intermediates of CO Oxidation on Gas Phase Pd Clusters: A Density Functional Study. by Kalita, Bulumoni, Deka, Ramesh C.

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Theoretical Investigations on the Structural, Electronic and Spectral Properties of VF (n = 1–7) Clusters. by Peng, Li, Wu, Shao-Yi, Guo, Jia-Xing, Zhong, Si-Ying, Chen, Xiao-Hong

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Femur bone mineral density is independently associated with functional recovery after hip fracture in elderly women. by Di Monaco M, Di Monaco R, Mautino F, Cavanna A

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A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies. by Farooq, Umar, Ayub, Khurshid, Hashmi, Muhammad Ali, Sarwar, Rizwana, Khan, Afsar, Ali, Mumtaz, Ahmad, Manzoor, Khan, Ajmal

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Mechanism of Ligand Photodissociation in Photoactivable [Ru(bpy)L] Complexes: A Density Functional Theory Study. by Salassa, Luca, Garino, Claudio, Salassa, Giovanni, Gobetto, Roberto, Nervi, Carlo

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Biomass char-mediated microbial directed remodeling of habitats and productivity regeneration in arid region salt-affected soils. by Shi, Sufeng, Tang, Xiaohuan, Zhu, Xiaoli, Rauf, Muhammad

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Investigation of Molecular Structure, Chemical Reactivity and Stability for Pyrrole Substitutes (Dual Anchoring System) Using Density Functional Theory. by Al-shawi, Jasim M., Hussain, Kawkab A., Ismael, Sadiq M-H.

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Structural Characterization of CO-Inhibited Mo-Nitrogenase by Combined Application of Nuclear Resonance Vibrational Spectroscopy, Extended X-ray Absorption Fine Structure, and Dens... by Scott, Aubrey D., Yan, Lifen, George, Simon J., Wang, Honexin, Cramer, Stephen P., Pelmenschikov, Vladimir, Guo, Yisong, Dapper, Christie H., Newton, William E., Yoda, Yoshitaka, Tanaka, Yoshihito

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A Combined Mössbauer, Magnetic Circular Dichroism, and Density Functional Theory Approach for Iron Cross-Coupling Catalysis: Electronic Structure, In Situ Formation, and Reactivity... by Daifuku, Stephanie L., Al-Afyouni, Malik H., Snyder, Benjamin E. R., Kneebone, Jared L., Neidig, Michael L.

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