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11
Academic Journal
Structural and Electronic Stability for Adsorption of Nb on a Polar AlN Surface ; Estabilidad estructural y electrónica para la adsorción de Nb sobre la superficie polar del AlN ; Estabilidade estrutural e eletrônica para adsorção de Nb sobre a superfície polar do AlN

Authors: Hernández Páez, Dairo José, Restrepo Leal, Diego, Escorcia Salas, Gene Elizabeth

Superior Title: Revista Facultad de Ciencias Básicas; Vol. 15 No. 1 (2019); 21-30 ; Revista Facultad de Ciencias Básicas; Vol. 15 Núm. 1 (2019); 21-30 ; 2500-5316 ; 1900-4699

Subject Terms: Adsorption, Diffusion, Density Functional Theory, Surface Stability, Adsorción, Difusión, DFT, Estabilidad superficial, Adsorção, Difusão, Teoria do funcional de densidade, Estabilidade de superfície

File Description: application/pdf; text/xml

Relation: https://revistas.unimilitar.edu.co/index.php/rfcb/article/view/3466/3605; https://revistas.unimilitar.edu.co/index.php/rfcb/article/view/3466/3641; • Ambacher O. 1998. Growth and applications of Group III-nitrides. Journal of Physics D. 31:2653. https://doi.org/10.1088/0022-3727/31/20/001; • Averbek R and Riechert H. 1999. Quantitative Model for the MBE-Growth of Ternary Nitrides. Physic Status Solidi A. 176:301. DOI:10.1002/(SICI)1521-396X(199911)176:13.0.CO;2-H; • Bourret A, Adelmann C, Daudin B, Rouviere J, Feuillet G, and Mula G. 2001. Strain relaxation in (0001) AlN/GaN heterostructures. PHYSICAL REVIEW B. 63:245307. https://doi.org/10.1103/PhysRevB.63.245307; • Chaudhuri J, Nyakiti L, Lee R, Gu Z, Edgar J, Wen J. (2007). 2007. Thermal oxidation of single crystalline aluminium nitride. Materials Characterization. Vol. 58, No. 8-9, pp. 672-679, ISSN 1044-5803. https://doi.org/10.1016/j.matchar.2006.11.013; • Carvalho L. 2004. Estudo do comportamento de revestimentos a base de niobio aplicados por aspersão térmica a chama, na corrosão de aços ao carbono em presença de ácidos naftênicos e sulfetos em altas temperaturas. Tesis de doctorado, Universidade Federal de Rio de Janeiro, Rio de Janeiro, Brasil.; • Feenstra R, Dong Y, Lee C, and Northrup J. 2005. Recent developments in surface studies of GaN and AlN. J. Vac. Sci. Technol. B. 23:1174. https://doi.org/10.1116/1.1881612; • Gonzalez-Hernandez R, Lopez-Pérez W, Moreno-Armenta M y Rodriguez J. 2010. Vanadium adsorption and incorporation at the GaN(0001) surface: A first-principles study. Phys. Rev. B 81, 195407. https://doi.org/10.1103/PhysRevB.81.195407; • Heying B, Averbeck R, Chen L, Haus E, Riechert H, and Speck J. 2000. Control of GaN surface morphologies using plasma-assisted molecular beam epitaxy. Journal of Applied Physics, 88:1855. doi:10.1063/1.1305830; • Hu C, Li J, Zhang Y, Hu X, Lu N, Chen Y. 2006. 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Availability: https://doi.org/10.1088/0022-3727/31/20/001
https://doi.org/10.1002/(SICI)1521-396X(199911)176:1<301::AID-PSSA301>3.0.CO;2-H
https://doi.org/10.1103/PhysRevB.63.245307
https://doi.org/10.1016/j.matchar.2006.11.013
https://doi.org/10.1116/1.1881612
https://doi.org/10.1103/PhysRevB.81.195407
https://doi.org/10.1063/1.1305830
https://doi.org/10.1103/PhysRev.136.B864
https://doi.org/10.1103/PhysRev.140.A1133
https://doi.org/10.1111/j.1151-2916.1997.tb03000.x


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16
Dissertation/ Thesis
Estudio computacional de ligandos quelantes de cobre coordinados por N, O y P con potencial aplicación en la enfermedad de Alzheimer ; Computational study of copper chelating ligands coordinated by N, O and P with potential application in Alzheimer’s disease

Authors: Puentes Díaz, Nicolás Daniel

Contributors: Alí Torres, Jorge Isaac, Flores Gaspar, Areli, Química Cuántica y Computacional, orcid:0000-0002-4638-229X

Subject Terms: Enfermedad de Alzheimer, Iones de cobre, Estrés oxidativo, Agentes multifuncionales, Teoría del funcional de la densidad, Alzheimer’s disease, Copper ions, Oxidative stress, Multifunctional agents, Density functional theory, chelation, Agente quelante

File Description: xii, 163 páginas; application/pdf

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Inorganic Chemistry 2003, 42, 5267-5273; Reed, J. J. Journal of Research of the National Institute of Standards and Technology 2020, 125, 407; Kelly, C. P.; Cramer, C. J. y Truhlar, D. G. The Journal of Physical Chemistry B 2006, 110, 16066-16081; Abraham, M. H.; Takács-Novák, K. y Mitchell, R. C. Journal of Pharmaceutical Sciences 1997, 86, 310-315; Xiao, Z. y Wedd, A. G. Natural Product Reports 2010, 27, 768; Schaumburg, H. y Herskovitz, S. Neurology 2008, 71, 622-623; Himes, R. A.; Park, G. Y.; Barry, A. N.; Blackburn, N. J. y Karlin, K. D. Journal of the American Chemical Society 2007, 129, 5352-5353; Sanyal, I.; Strange, R. W.; Blackburn, N. J. y Karlin, K. D. Journal of the American Chemical Society 1991, 113, 4692-4693; https://repositorio.unal.edu.co/handle/unal/83945; Universidad Nacional de Colombia; Repositorio Institucional Universidad Nacional de Colombia; https://repositorio.unal.edu.co/

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17
Dissertation/ Thesis
Proposal for an Accelerated Method Using Reactivity Descriptors to Explore Potential Energy Surfaces in Atomic Clusters ; Propuesta de un Método Acelerado utilizando Descriptores de Reactividad para Explorar Superficies de Energía Potencial en Clúster Atómicos ; Proposition d'une méthode accélérée utilisant des descripteurs de réactivité pour explorer les surfaces d'énergie potentielle dans les amas atomiques

Authors: Inostroza, Diego

Contributors: Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Sorbonne Université, Universidad Andrés Bello (Santiago), Julia Contreras-García, William Tiznado

Superior Title: https://theses.hal.science/tel-04457279 ; Coordination chemistry. Sorbonne Université; Universidad Andrés Bello (Santiago), 2023. Español. ⟨NNT : 2023SORUS514⟩.

Subject Terms: Potential energy surface, Optimization algorithm, Computational chemistry, Density functional theory, Surface d'énergie potentielle, Algorithme d'optimisation, Chimie computationnelle, Théorie fonctionnelle de la densité, [CHIM.COOR]Chemical Sciences/Coordination chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: NNT: 2023SORUS514; tel-04457279; https://theses.hal.science/tel-04457279; https://theses.hal.science/tel-04457279/document; https://theses.hal.science/tel-04457279/file/INOSTROZA_these_2023_diff.pdf

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19
Academic Journal
ANALYSIS OF THE OPTICAL PROPERTIES OF TiO2 ANATASE DOPED WITH N AND F BASED ON FIRST PRINCIPLES CALCULATIONS ; ANÁLISIS DE LAS PROPIEDADES ÓPTICAS DE TiO2 ANATASE DOPADO CON N y F EN BASE A CÁLCULOS DE PRIMEROS PRINCIPIOS

Authors: Mendoza, Miguel A., Rojas, Justo A.

Superior Title: MOMENTO; No. 58 (2019); 1-16 ; MOMENTO; Núm. 58 (2019); 1-16 ; 2500-8013 ; 0121-4470

Subject Terms: Optical properties, density Functional Theory, FP-LAPW, absorption coefficient, Band gap, Physical, Optics, Propiedades ópticas, teoría Funcional de la Densidad, coeficiente de absorción, Física, Óptica

File Description: application/pdf; application/xml

Relation: https://revistas.unal.edu.co/index.php/momento/article/view/72149/69272; https://revistas.unal.edu.co/index.php/momento/article/view/72149/73295; X. Chen and S. S. Mao, Chemical Reviews 107, 2891 (2007). [2] U. Diebold, Surface Science Reports 48, 53 (2003). [3] A. Fujishima, X. Zhang, and D. A. Tryk, Surface Science Reports 63, 515 (2008). [4] K. Wilke and H. Breuer, Journal of Photochemistry and Photobiology A: Chemistry 121, 49 (1999). [5] K. Swathy, P. Abraham, N. R. Panicker, N. Pramanik, and K. S. Jacob, Procedia Technology 24, 767 (2016). [6] L. Tim, H. Sandamali, T. Junguang, K. Alan, S. Eli, and B. Matthias, Scienti_c Reports 4, 4043 EP (2014), article. [7] R. Amraoui, M. Doghmane, S. Chettibi, and D. Laefer, Chinese Journal of Physics 55, 2393 (2017). [8] Z. Zongyan, Z. Xiang, Y. Juan, and L. Qingju, Rare Metal Materials and Engineering 44, 1568 (2015). [9] X. Li, J. Shi, H. Chen, R. Wan, C. Leng, and Y. Lei, Chemical Physics 477, 52 (2016). [10] S. Zhou, P. Peng, J. Liu, Y. Tang, B. Meng, and Y. Peng, Physics Letters A 380, 1462 (2016). [11] M. Khan, J. Xu, N. Chen, and W. Cao, Journal of Alloys and Compounds 513, 539 (2012). [12] H. Zhu and J. Liu, Computational Materials Science 85, 164 (2014). [13] J.-Y. Park, C.-S. Kim, K. Okuyama, H.-M. Lee, H.-D. Jang, S.-E. Lee, and T.-O. Kim, Journal of Power Sources 306, 764 (2016). [14] A. S. Ali, K. M. Mansoob, A. M. Omaish, and C. M. Hwan, New J. Chem. 40, 3000 (2016). [15] Y. Fang, D. Cheng, and W. Wu, Computational Materials Science 85, 264 (2014). [16] M. Salazar-Villanueva, A. B. Hernandez, J. Q. Briones, E. C. Anota, and F. S. Carrillo, Current Applied Physics 16, 197 (2016). [17] H.-C. Wu, S.-W. Lin, and J.-S. Wu, Journal of Alloys and Compounds 522, 46 (2012). [18] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, “An augmented plane wave + local orbitals program for calculating crystal properties,” ((Vienna 2001). http://www.wien2k.at/). [19] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). [20] M. Khan, J. Xu, N. Chen, and W. Cao, Physica B: Condensed Matter 407, 3610 (2012). [21] T. J. Giese and D. M. York, J Chem Phys 133, 244107 (2010). [22] G. Sai and L. Bang-Gui, Chinese Physics B 21, 057104 (2012). [23] D. P. Rai, Sandeep, A. Shankar, A. P. Sakhya, T. P. Sinha, R. Khenata, M. P. Ghimire, and R. K. Thapa, Materials Research Express 3, 075022 (2016). [24] R. Zhang, J. Zhao, Y. Yang, Z. Lu, and W. Shi, Computational Condensed Matter 6, 5 (2016). [25] F. Wooten, Optical Properties of Solids (Academic Press, 1972). [26] S. Baizaee and N. Mousavi, Physica B: Condensed Matter 404, 2111 (2009). [27] L. Mi, Y. Zhang, and P.-N. Wang, Chemical Physics Letters 458, 341 (2008). [28] S. Shanmugasundaram, J. Marcin, and K. Horst, The Journal of Physical Chemistry B 108, 19384 (2004). [29] G. Meili and D. Jiulin, International Journal of Modern Physics B 27, 1350123 (2013).; https://revistas.unal.edu.co/index.php/momento/article/view/72149

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