Resultados de búsqueda - Density functionals

Computational Techniques for Modelling and Simulating Adsorption Processes for (Waste)Water Treatment por Anshul Yadav, Pawan Labhasetwar

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Unusual Electronic Structure of First Row Transition Metal Complexes Featuring Redox-Active Dipyrromethane Ligands. por King, Evan R., Betley, Theodore A.

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Single-Molecule Magnets: A New Approach To Investigate the Electronic Structure of Mn Molecules by Scanning Tunneling Spectroscopy. por Burgert, Michael, Voss, Sönke, Herr, Simon, Fonin, Mikhail, Groth, Ulrich, Rüdiger, Ulrich

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An Anion-Dependent Switch in Selectivity Results from a Change of C--H Activation Mechanism in the Reaction of an lmidazolium Salt with lrH(PPh). por Appelhans, Leah N., Zuccaccia, Daniele, Kovacevic, Anes, Chianese, Anthony R., Miecznikowski, John R., Macchioni, Alceo, Ciot, Eric, Eisenstein, Odile, Crabtree, Robert H.

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Diterpenoids from the soft coral Pachyclavularia violacea and their anti-inflammatory activities. por Du, Chen-Lu, Zhao, Xue-Yao, Xiao, Xiao, Zhang, Chuan, Guo, Yue-Wei, Chen, Liang, Wu, Yan-Wei, Li, Song-Wei

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Exploring the anticancer potential of Lasia spinosa rhizomes: insights from molecular docking and DFT investigations on chlorogenic acid and beyond. por Chaitanya, M. V. N. L., Marisetti, Arya Lakshmi, Kaur, Hardeep, Singh, Amandeep, Singh, Sachin Kumar, Sethi, Naman, Kumari, Diksha

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Correction to "Intrinsic Instability of CsIn(I)M(III)X (M = Bi, Sb; X = Halogen) Double Perovskites: A Combined Density Functional Theory and Experimental Study". por Xiao, Zewen, Du, Ke-Zhao, Meng, Weiwei, Wang, Jianbo, Mitzi, David B., Yan, Yanfa

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Effects of Time-Restricted Eating on Insulin Sensitivity, Glycemic Control, and Metabolic Outcomes in Low- and Middle-Income Countries: A Systematic Review. por Ampofo, Eugene, Amoako, Mary, Turkson, Fiifi Derrick, Apprey, Charles

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Comprehensive Experimental and Computational Characterization of a Phenylacetamide‐Based Molecule. por Agbektas, Tugba, Naghiyev, Farid N., Tüzün, Burak, Khalilov, Ali N., Tas, Ayca, Zontul, Cemile, Ozum, Unal, Silig, Yavuz, Poustforoosh, Alireza, Mamedov, Ibrahim G., Gurumallesh Prabu, Poorani

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Aerobic capacity is associated with disease activity and cardiovascular risk factors in early rheumatoid arthritis. por Ångström, Lars, Hörnberg, Kristina, Sundström, Björn, Jonsson, Solveig Wållberg, Södergren, Anna

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Computational Study of RuTiZ (Z = Si, Ge, Sn) for Structural, Mechanical and Vibrational Properties. por Iftikhar, Aneeza, Afaq, A., Ahmad, Iftikhar, Bakar, Abu, Munir, H. Bushra, Aarifeen, Najm ul, Asif, Muhammad

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Propiedades electrónicas de la hoja de grafeno vs. hoja de nitruro de boro: una investigación por simulación. por Anota, E. Chigo, Rodríguez, A. Juárez

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Determination of bioactive and anti-inflammatory molecules of Thymbra spicata L. from Mardin by GC–MS and LC–Orbitrap HRMS: a DFT, molecular docking, ADMET, biological target and a... por Unsal, Velid, Ercan, Leyla, Calıskan, Cemile Gunbegi

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Self-Assembled Nanoscaled Metalloporphyrin for Optical Detection of Dimethylmethylphosphonate. por Wu, Mingbo, Yang, Hongsheng, Wei, He, Hu, Xueli, Qu, Bo, Chen, Mei

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

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New generation Hydrogel Endovascular Aneurysm Treatment Trial (HEAT): a study protocol for a multicenter randomized controlled trial. por Abi-Aad, Karl R., Aoun, Rami James N., Rahme, Rudy J., Ward, Jennifer D., Kniss, Jason, Kwasny, Mary Jeanne, Sattur, Mithun G., Welz, Matthew E., Bendok, Bernard R.

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Amsterdam Density Functional 2005. por Bomble, Yannick J.

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780 IMPROVING NUTRITIONAL SUPPORT FOR POST-SURGICAL FEMUR FRACTURE PATIENTS AT ST MARY'S HOSPITAL, LONDON...British Geriatrics Society Abstracts from the Autumn Meeting (Virtual),... por Donnelly, L, Sharpe, S, Heber, I, Morgan, C

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Efficient Hg0 catalytic removal by direct S-scheme heterostructure of two-dimensional Bi2MoO6 (2 0 0)/g-C3N4 nanosheets under visible light. por Zhang, Yili, Zhang, Su, Guo, Xingchao, Zhao, Yongchun, Wang, Xuebin, Xiao, Rihong, Zhan, Jie, Liu, Feng, Zhang, Junying

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Disparate Effects of Cu and V on Structures of Exohedral Transition Metal-Doped Silicon Clusters: A Combined Far-Infrared Spectroscopic and Computational Study. por Ngan, Vu Thi, Gruene, Philipp, Claes, Pieterjan, Janssens, Ewald, Fielicke, André, Nguyen, Minh Tho, Lievens, Peter

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