Resultados de búsqueda - Density functionals

Association between changes in habitual physical activity and changes in bone density, muscle strength, and functional performance in elderly men and women. por Daly RM, Ahlborg HG, Ringsberg K, Gardsell P, Sernbo I, Karlsson MK

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DFT Studies of Graphene-Functionalised Derivatives of Capecitabine. por Aramideh, Mehdi, Mirzaei, Mahmoud, Khodarahmi, Ghadamali, Gülseren, Oğuz

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The DFT Calculations of Structures and EPR Parameters for the Dinuclear Paddle-Wheel Copper(II) Complex {Cu(μ-OCCH)}(OCNHCH) as Powder or Single Crystal. por Chang-Chun Ding, Shao-Yi Wu, Yong-Qiang Xu, Li-Juan Zhang, Zhi-Hong Zhang, Qin-Sheng Zhu, Ming-He Wu, Bao-Hua Teng

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Molybdenum Carbide Nanocatalysts at Work in the in Situ Environment: A Density Functional Tight-Binding and Quantum Mechanical/Molecular Mechanical Study. por Xingchen Liu, Salahub, Dennis R.

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Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl (x = 3, 2). por Löble, Matthias W., Keith, Jason M., Altman, Alison B., Stieber, S. Chantal E., Batista, Enrique R., Boland, Kevin S., Conradson, Steven D., Clark, David L., Pacheco, Juan Lezama, Kozimor, Stosh A., Martin, Richard L., Minasian, Stefan G., Olson, Angela C., Scott, Brian L., Shuh, David K., Tyliszczak, Tolek, Wilkerson, Marianne P., Zehnder, Ralph A.

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Increases in bone mineral density after functional electrical stimulation cycling exercises in spinal cord injured patients. por Chen S, Lai C, Chan WP, Huang M, Tsai H, Chen JJ

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CO Oxidation on Supported Single Pt Atoms: Experimental and ab Initio Density Functional Studies of CO Interaction with Pt Atom on ϑ-AlO(010) Surface. por Moses-DeBusk, Melanie, Mina Yoon, Allard, Lawrence F., Mullins, David R., Zili Wu, Xiaofan Yang, Veith, Gabriel, Malcolm Stocks, G., Narula, Chaitanya K.

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Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules. por Benitez, Diego, Tkatchouk, Ekaterina, Yoon, Il, Stoddart, J. Fraser, Goddard III, William A.

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Template Effects in Vinyl Acetate Synthesis on PdAu Surface Alloys: A Density Functional Theory Study. por García-Mota, Mónica, López, Nüria

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The Role of πσ Excited States in Electron-Induced DNA Strand Break Formation: A Time-Dependent Density Functional Theory Study. por Kumar, Anil, Sevilla, Michael D.

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A Density Functional Theory Study of Self-Regenerating Catalysts LaFeMO (M = Pd, Rh, Pt). por Hamada, Ikutaro, Uozumi, Akifumi, Morikawa, Yoshitada, Yanase, Akira, Katayama-Yoshida, Hiroshi

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Density Functional Theory Study of the Mechanism and Origins of Stereoselectivity in the Asymmetric Simmons -- Smith Cyclopropanation with Charette Chiral Dioxaborolane Ligand. por Tao Wang, Yong Liang, Zhi-Xiang Yu

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Intermediate-Assisted Multifunctional Catalysis in the Conversion of Flavin to 5,6-Dimethylbezimidazole by BluB: A Density Functional Theory Study. por Xiao-Lei Wang, Jun-Min Quan

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Ferric Superoxide and Ferric Hydroxide Are Used in the Catalytic Mechanism of Hydroxyethylphosphonate Dioxygenase: A Density Functional Theory Investigation. por Hirao, Hajime, Morokuma, Keiji

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Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(CMeH)Sc](μ-η:η-N). por Demir, Selvan, Lorenz, Sara E., Ming Fang, Furche, Filipp, Meyer, Gerd, Ziller, Joseph W., Evans, William J.

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Tuning the Charge-Transport Parameters of Perylene Diimide Single Crystals via End and/or Core Functionalization: A Density Functional Theory Investigation. por Delgado, M. Carmen Ruiz, Eung-Gun Kim, da Silva Filho, Demétrio A., Bredas, Jean-Luc

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Unravelling the Origin of the High-Catalytic Activity of Supported Au: A Density-Functional Theory-Based Interpretation. por Hernändez, Norge Cruz, Sanz, Javier Fdez., Rodriguez, José A.

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Optimizing red-blue light ratio enhances nutrient and antibiotic removal by an algal-based symbiotic consortium in aquaculture wastewater. por Lu, Bei, Zhao, Chunzhi, Wang, Zhengfang, Zhao, Yongjun, Zhang, Jing, Yuan, Xuehong

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Ultra-high Cr(VI) removal by novel super-hydrophilic spherical hyper-crosslinked polyethyleneimine adsorbents: Performance and synergistic mechanisms. por Wang, Chunfeng, Li, Shuangshuo, Zhao, Jiaojiao, Yin, Zilong, Yan, Xiuli, Li, Ling, Chang, Tao

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Dual-pathway persulfate activation by mackinawite (FeS) for contaminant degradation: Overlooked role of Fe(IV) species and QSAR model. por Yang, Bowen, Li, Zhihao, Liu, Yawei, Ma, Qiang, Wang, Dunqiu, Zheng, Longhui, Hao, Jiming

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