Resultados de búsqueda - Density functionals

Insights into plasma-catalytic degradation of diethyl phthalate over solvent-regulated BiOBr: Experiments and density functional theory. por Wang, Dongrui, Dong, Bingyan, Wang, Peixiang, He, Junwen, Zhang, Qin, Gu, Xiao, Yang, Qing

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Psoas muscle index and psoas muscle density are associated with functional status in patients with degenerative lumbar spinal stenosis. por Hou, Xiaofei, Hu, Hailiang, Kong, Chao, Zhang, Sitao, Wang, Wei, Lu, Shibao

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A Density Functional Theory Study on the Structures and Electronic Properties of XAl (X = Br, I; n = 3-15) Clusters. por Ming Hui, Qing-Huai Zhao, Zhi-Peng Wang, Shuai Zhang, Gen-Quan Li

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Application of density functional theory for evaluating the mechanical properties and structural stability of dental implant materials. por Saini, Ravinder Singh, Mosaddad, Seyed Ali, Heboyan, Artak

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Magnetic flower-like Bi5O7I/CuFe2O4 photocatalyst for doxycycline degradation: Combined experimental, density functional theory and antibacterial study. por Xue, Shikai, Zhu, Dongying, Wu, Tongxin, Zhou, Ninghang, Luo, Jiaying, Liu, Linqi, Wang, Haiyan, Lu, Qiujun, Yin, Guoxing, Du, Fuyou

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Structural, Electronic and Nonlinear Optical Properties of Novel Derivatives of 9,12-Diiodo-1,2-dicarba-closo-dodecaborane: Density Functional Theory Approach. por Chaudhry, Aijaz Rasool, Muhammad, Shabbir, Irfan, Ahmad, Al-Sehemi, Abdullah G., Haq, Bakhtiar Ul, Hussain, Sajjad

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Tailoring of Bandgap to Tune the Optical Properties of GaAlY (Y = As, Sb) for Solar Cell Applications by Density Functional Theory Approach. por Mahmood, Q., Rouf, Syed Awais, Rashid, Muhammad, Jamil, M., Sajjad, M., Laref, A.

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Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study. por Abu Saleh, Md., Solayman, Md., Hoque, Mohammad Mazharol, Khan, Mohammad A. K., Sarwar, Mohammed G., Halim, Mohammad A.

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Density-dependent functional thresholds and early-warning indicators of alpine meadow degradation under plateau pika (Ochotona curzoniae) and zokor (Myospalax baileyi) disturbance:... por Li, Huan, Sun, Xiaomei, Zhang, Qin, Wang, Li, Xu, Kehong, Wang, Fujiao, Ren, Zhengwei, Li, Honglin, Su, Junhu, Zhang, Jun

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Does plate-screw density affect the functional outcomes in the treatment of proximal humerus fractures? por Bayrak, Alkan, Duramaz, Altuğ, Koluman, Alican, Kural, Cemal, Ziroglu, Nezih, Gözügül, Kadir, Peker, Gökhan

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Vitamin D Status, Bone Mineral Density, and Functional Exercise Capacity in Patients with Chronic Obstructive Pulmonary Disease. por Farukh, Umair, Hussain, Sajid, Qaisar, Owais, Sardar, Ayesha, Umair, Muhammad, Zamir, Sher

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Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101: A Solid-State NMR Spectroscopic and Density Functional Theory Study. por Wittmann, Thomas, Mondal, Arobendo, Tschense, Carsten B. L., Wittmann, Johannes J., Klimm, Ottokar, Siegel, Renée, Corzilius, Björn, Weber, Birgit, Kaupp, Martin, Senker, Juergen

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Some electronical properties for Coronene-Y interactions by using density functional theory(DFT). por Jabbar, Mohammed L.

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Reaction Coordinate Leading to H Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory. por Pelmenschikov, Vladimir, Birrell, James A., Pham, Cindy C., Mishra, Nakul, Hongxin Wang, Sommer, Constanze, Reijerse, Edward, Richers, Casseday P., Tamasaku, Kenji, Yoda, Yoshitaka, Rauchfuss, Thomas B., Lubitz, Wolfgang, Cramer, Stephen P.

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Low-Density Lipoprotein Cholesterol, Structural Atherosclerosis, and Functional Atherosclerosis in Older Japanese. por Shimizu, Yuji, Yamanashi, Hirotomo, Honda, Yukiko, Nonaka, Fumiaki, Miyata, Jun, Kawashiri, Shin-Ya, Noguchi, Yuko, Nakamichi, Seiko, Nagata, Yasuhiro, Maeda, Takahiro

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Density Functional Study of the Electronic, Elastic and Optical Properties of BiOTe. por Chen, Jia-Xin, Zhao, Xiao-Ge, Dong, Xing-Xing, Lv, Zhen-Long, Cui, Hong-Ling

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Effect of Anchor Density on Functional Outcomes After Arthroscopic Hip Labral Repair. por Ernat, Justin J., Comfort, Spencer M., Jildeh, Toufic R., Ruzbarsky, Joseph J., Philippon, Marc J.

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Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics. por Xu, Jianhang, Carney, Thomas E., Zhou, Ruiyi, Shepard, Christopher, Kanai, Yosuke

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Sulfur-functionalized sawdust biochar for enhanced cadmium adsorption and environmental remediation: A multidisciplinary approach and density functional theory insights. por Ahmed, M.M.M., Liao, Chih-Hao, Venkatesan, S., Liu, Yu-Ting, Tzou, Yu-Min, Jien, Shih-Hao, Lin, Ming-Chang, Hsieh, Yi-Cheng, Osman, Ahmed I.

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Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimenta... por Rohmann, Kai, Hölscher, Markus, Leitner, Walter

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