المؤلفون: Meng, Ling

المساهمون: University/Department: Universitat de Barcelona. Facultat de Química

Thesis Advisors: Viñes Solana, Francesc, Illas i Riera, Francesc, Gamallo Belmonte, Pablo

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Catàlisi heterogènia, Catálisis heterogénea, Heterogeneus catalysis, Teoria del funcional de densitat, Funcionales de densidad, Density functionals, Ciències Experimentals i Matemàtiques

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/693272

المؤلفون: Vega Domínguez, Lorena

المساهمون: University/Department: Universitat de Barcelona. Facultat de Química

Thesis Advisors: Neyman, Konstantin M., Viñes Solana, Francesc, Illas i Riera, Francesc

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Metalls de transició, Metales de transición, Transition metals, Nanopartícules, Nanopartículas, Nanoparticles, Catàlisi, Catálisis, Catalysis, Teoria del funcional de densitat, Funcionales de densidad, Density functionals, Ciències Experimentals i Matemàtiques

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/673071

المؤلفون: Lamiel Garcia, Josep Oriol

المساهمون: University/Department: Universitat de Barcelona. Departament de Ciència dels Materials i Química Física

Thesis Advisors: Illas i Riera, Francesc, Bromley, Stefan Thomas

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Òxid de zinc, Óxido de cinc, Zinc oxide, Diòxid de titani, Dióxido de titanio, Titanium dioxide, Fotocatàlisi, Fotocatálisis, Photocatalysis, Nanopartícules, Nanopartículas, Nanoparticles, Teoria del funcional de densitat, Funcionales de densidad, Density functionals, Termodinàmica estadística, Termodinámica estadística, Statistical thermodynamics, Ciències Experimentals i Matemàtiques

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/462882

المؤلفون: Figueroba Sánchez, Alberto

المساهمون: University/Department: Universitat de Barcelona. Departament de Ciència dels Materials i Química Física

Thesis Advisors: Neyman, Konstantin M.

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Catàlisi heterogènia, Catálisis heterogénea, Heterogeneus catalysis, Teoria del funcional de densitat, Funcionales de densidad, Density functionals, Metalls de transició, Metales de transición, Transition metals, Ciències Experimentals i Matemàtiques

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/462853

المؤلفون: Ribas Ariño, Jordi

المساهمون: University/Department: Universitat de Barcelona. Departament de Química Física

Thesis Advisors: Novoa Vide, Juan J.

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Química quàntica, Química cuántica, Quantum chemistry, Teoria del funcional de densitat, Funcionales de densidad, Density functionals, Interaccions electromagnètiques, Interacciones electromagnéticas, Electromagnetic interactions, Cristal·lografia, Cristalografía, Crystallography, Ciències Experimentals i Matemàtiques

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/667686

المؤلفون: Meng, Ling

المساهمون: Viñes Solana, Francesc, Illas i Riera, Francesc, Gamallo Belmonte, Pablo, Universitat de Barcelona. Facultat de Química

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Catàlisi heterogènia, Catálisis heterogénea, Heterogeneus catalysis, Teoria del funcional de densitat, Funcionales de densidad, Density functionals, Ciències Experimentals i Matemàtiques

Time: 54

وصف الملف: 387 p.; application/pdf

Relation: http://hdl.handle.net/10803/693272

الاتاحة: http://hdl.handle.net/10803/693272

المؤلفون: Otero-Fernández-de-Molina, Juan Carlos, García-González, Francisco, Aranda Ruiz, Daniel, Ávila-Ferrer, Francisco José

مصطلحات موضوعية: Espectroscopía Raman, Funcionales de densidad, Electrochemical SERS, Electronic structure, DFT calculations

Relation: XIII Jornadas de Jóvenes Investigadores en Física Atómica y Molecular; Santiago de Compostela; 15/3/2022 - 17/3/2022; https://hdl.handle.net/10630/23902

الاتاحة: https://hdl.handle.net/10630/23902

المؤلفون: Benítez-Martín, Carlos, Donoso, Beatriz, Torres-Moya, Ivan, Herrera-Imbroda, Jesús, Díaz-Ortiz, Ángel, Nájera-Albendín, Francisco, Prieto, Pilar, Pérez-de-Inestrosa-Villatoro, Ezequiel

مصطلحات موضوعية: Interacciones fotón-fotón, Fluorescencia, Funcionales de densidad, Compuestos heterocíclicos, Two-photon absorption, Fluorescence, DFT calculations, Benzotriazole dyes

Relation: Dyes and Pigments 200 (2022) 110149; https://hdl.handle.net/10630/23781

الاتاحة: https://hdl.handle.net/10630/23781
https://doi.org/10.1016/j.dyepig.2022.110149

المؤلفون: Cristhian David Hinostroza Vargas Machuca, Pablo Héctor Rivera Riofano

المصدر: Revista de Investigación de Física (2021)

مصطلحات موضوعية: Semiconductores, Teoría de funcionales de densidad, estructura de banda, acoplamiento espín-órbita, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://revistasinvestigacion.unmsm.edu.pe/index.php/fisica/article/view/20448; https://doaj.org/toc/1605-7724; https://doaj.org/toc/1728-2977

URL الوصول: https://doaj.org/article/c6f8f1abed45413197a364abc0b3dbaf

المؤلفون: Hinostroza Vargas Machuca, Cristhian David, Rivera Riofano, Pablo Héctor

المصدر: Revista de Investigación de Física; Vol. 24 Núm. 3 (2021); 78-82 ; Revista de Investigación de Física; Vol. 24 No. 3 (2021); 78-82 ; 1728-2977 ; 1605-7724

مصطلحات موضوعية: Semiconductors, Density functional theory, Band structure, Spin-orbit coupling, Semiconductores, Teoría de funcionales de densidad, estructura de banda, acoplamiento espín-órbita

وصف الملف: application/pdf

Relation: https://revistasinvestigacion.unmsm.edu.pe/index.php/fisica/article/view/20448/17244; https://revistasinvestigacion.unmsm.edu.pe/index.php/fisica/article/view/20448

الاتاحة: https://revistasinvestigacion.unmsm.edu.pe/index.php/fisica/article/view/20448
https://doi.org/10.15381/rif.v24i3.20448

المؤلفون: Choupani, Marziyeh, Alihosseini, Afshar, Monajjemi, Majid, Sakhaeinia, Hossein

المصدر: Revista Facultad de Ingeniería Universidad de Antioquia; No. 103 (2022): Revista Facultad de Ingeniería (Apr-Jun 2022); 164-174 ; Revista Facultad de Ingeniería Universidad de Antioquia; Núm. 103 (2022): Revista Facultad de Ingeniería (Apr-Jun 2022); 164-174 ; 2422-2844 ; 0120-6230

مصطلحات موضوعية: Gap energy, decorated graphen, density of states, adsorption, Energy gap (Physics), Graphene, Genistein, Molecular orbitals, Density functionals, Nanostructured materials, Gap de energía, grafeno decorado, estados de densidad, adsorción, Intervalo de energía (Física), Grafeno, Orbitales moleculares, Funcionales de densidad, Materiales nanoestructurados

وصف الملف: application/pdf

Relation: https://revistas.udea.edu.co/index.php/ingenieria/article/view/343185/20816405; https://revistas.udea.edu.co/index.php/ingenieria/article/view/343185/20806621; https://revistas.udea.edu.co/index.php/ingenieria/article/view/343185

الاتاحة: https://revistas.udea.edu.co/index.php/ingenieria/article/view/343185

المؤلفون: Castañeda Ramírez, Sergio

المساهمون: Ribadeneira Paz, Rafael Esteban, Universidad Nacional de Colombia - Sede Medellín, Grupo Kimera

مصطلحات موضوعية: 660 - Ingeniería química, Fuel Cell, Anion-Exchange Membrane, Ionic Conductivity, Structural Diffusion, Density Functional Theory, ab initio Molecular Dynamics, Celda de combustible, Membrana de intercambio aniónico, Conductividad iónica, Difusión estructural, Teoría de funcionales de densidad, Dinámica molecular ab-initio

وصف الملف: application/pdf

Relation: Y. Wang, K.S. Chen, J. Mishler, S.C. Cho, X.C. Adroher, A review of polymer electrolyte membrane fuel cells: Technology, applications, and needs on fundamental research, Appl. Energy. 88 (2011) 981–1007. https://doi.org/10.1016/j.apenergy.2010.09.030.; X. Yu, S. Ye, Recent advances in activity and durability enhancement of Pt/C catalytic cathode in PEMFC. Part I. Physico-chemical and electronic interactions between Pt and carbon support, and activity enhancement of Pt/C catalyst, J. Power Sources. 172 (2007) 133–144. https://doi.org/10.1016/j.jpowsour.2007.07.049.; G. Merle, M. Wessling, K. Nijmeijer, Anion exchange membranes for alkaline fuel cells: A review, J. Memb. Sci. 377 (2011) 1–35. https://doi.org/10.1016/j.memsci.2011.04.043.; K.N. Grew, W.K.S. Chiu, A Dusty Fluid Model for Predicting Hydroxyl Anion Conductivity in Alkaline Anion Exchange Membranes, J. Electrochem. Soc. 157 (2010) B327. https://doi.org/10.1149/1.3273200.; E. Antolini, E.R. Gonzalez, Alkaline direct alcohol fuel cells, J. Power Sources. 195 (2010) 3431–3450. https://doi.org/10.1016/j.jpowsour.2009.11.145.; Q.H. Zeng, Q.L. Liu, I. Broadwell, A.M. Zhu, Y. Xiong, X.P. Tu, Anion exchange membranes based on quaternized polystyrene-block-poly(ethylene-ran-butylene)-block-polystyrene for direct methanol alkaline fuel cells, J. Memb. Sci. 349 (2010) 237–243. https://doi.org/10.1016/j.memsci.2009.11.051.; L. Sun, J. Guo, J. Zhou, Q. Xu, D. Chu, R. Chen, Novel nanostructured high-performance anion exchange ionomers for anion exchange membrane fuel cells, J. Power Sources. 202 (2012) 70–77. https://doi.org/10.1016/j.jpowsour.2011.11.023.; A.D. Mohanty, C.Y. Ryu, Y.S. Kim, C. Bae, Stable Elastomeric Anion Exchange Membranes Based on Quaternary Ammonium-Tethered Polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene Triblock Copolymers, Macromolecules. 48 (2015) 7085–7095. https://doi.org/10.1021/acs.macromol.5b01382.; P. Dai, Z.H. Mo, R.W. Xu, S. Zhang, Y.X. Wu, Cross-Linked Quaternized Poly(styrene-b-(ethylene-co-butylene)-b-styrene) for Anion Exchange Membrane: Synthesis, Characterization and Properties, ACS Appl. Mater. Interfaces. 8 (2016) 20329–20341. https://doi.org/10.1021/acsami.6b04590.; S. Castañeda, C.I. Sánchez, Modeling and analysis of ion transport through anion exchange membranes used in alkaline fuel cells, ECS Trans. 50 (2012) 2091–2107.; J.R. Varcoe, P. Atanassov, D.R. Dekel, A.M. Herring, M. a. Hickner, P. a. Kohl, A.R. Kucernak, W.E. Mustain, K. Nijmeijer, K. Scott, T. Xu, L. Zhuang, Anion-exchange membranes in electrochemical energy systems, Energy Environ. Sci. 7 (2014) 3135–3191. https://doi.org/10.1039/b000000x.; Z.F. Pan, L. An, T.S. Zhao, Z.K. Tang, Advances and challenges in alkaline anion exchange membrane fuel cells, Prog. Energy Combust. Sci. 66 (2018) 141–175. https://doi.org/10.1016/j.pecs.2018.01.001.; V. Vijayakumar, S.Y. Nam, Recent advancements in applications of alkaline anion exchange membranes for polymer electrolyte fuel cells, J. Ind. Eng. Chem. 70 (2019) 70–86. https://doi.org/10.1016/j.jiec.2018.10.026.; K. Matsuoka, Y. Iriyama, T. Abe, M. Matsuoka, Z. Ogumi, Alkaline direct alcohol fuel cells using an anion exchange membrane, J. Power Sources. 150 (2005) 27–31. https://doi.org/10.1016/j.jpowsour.2005.02.020.; M. Cifrain, K. Kordesch, Advances, aging mechanism and lifetime in AFCs with circulating electrolytes, J. Power Sources. 127 (2004) 234–242. https://doi.org/10.1016/j.jpowsour.2003.09.019.; B. Pivovar, 2011 Alkaline Membrane Fuel Cell Workshop Final Report, in: Alkaline Membr. Fuel Cell Work., Arlington, 2011: pp. 1–24.; J. Cheng, G. He, F. Zhang, A mini-review on anion exchange membranes for fuel cell applications: Stability issue and addressing strategies, Int. J. Hydrogen Energy. 40 (2015) 7348–7360. https://doi.org/10.1016/j.ijhydene.2015.04.040.; M.A. Hickner, A.M. Herring, E.B. Coughlin, Anion exchange membranes: Current status and moving forward, J. Polym. Sci. Part B Polym. Phys. 51 (2013) 1727–1735. https://doi.org/10.1002/polb.23395.; S. Maurya, S.-H. Shin, Y. Kim, S.-H. Moon, A review on recent developments of anion exchange membranes for fuel cells and redox flow batteries, RSC Adv. 5 (2015) 37206–37230. https://doi.org/10.1039/C5RA04741B.; S. Gottesfeld, D.R. Dekel, M. Page, C. Bae, Y. Yan, P. Zelenay, Y.S. Kim, Anion exchange membrane fuel cells: Current status and remaining challenges, J. Power Sources. 375 (2018) 170–184. https://doi.org/10.1016/j.jpowsour.2017.08.010.; D.R. Dekel, Review of cell performance in anion exchange membrane fuel cells, J. Power Sources. 375 (2018) 158–169. https://doi.org/10.1016/j.jpowsour.2017.07.117.; A.Z. Weber, J. Newman, Transport in Polymer-Electrolyte Membranes I. Physical Model, J. Electrochem. Soc. 150 (2003) A1008. https://doi.org/10.1149/1.1580822.; A.Z. Weber, J. Newman, Transport in Polymer-Electrolyte Membranes II. Mathematical Model, J. Electrochem. Soc. 151 (2004) A311. https://doi.org/10.1149/1.1639157.; A.Z. Weber, J. Newman, Transport in Polymer-Electrolyte Membranes III. Model Validation in a Simple Fuel-Cell Model, J. Electrochem. Soc. 151 (2004) A326. https://doi.org/10.1149/1.1639158.; S. Castañeda Ramírez, R. Ribadeneira, Hydroxide Transport in Anion-Exchange Membranes for Alkaline Fuel Cells, in: S. Karakus (Ed.), New Trends Ion Exch. Stud., First, IntechOpen, Croatia, 2018: pp. 51–69. https://doi.org/10.5772/intechopen.77148.; M.E. Tuckerman, D. Marx, M. Parrinello, The nature and transport mechanism of hydrated hydroxide ions in aqueous solution, Nature. 417 (2002) 925–929. https://doi.org/10.1038/nature00794.1.; M.E. Tuckerman, A. Chandra, D. Marx, Structure and dynamics of OH-(aq)., Acc. Chem. Res. 39 (2006) 151–8. https://doi.org/10.1021/ar040207n.; D. Marx, A. Chandra, M.E. Tuckerman, Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton., Chem. Rev. 110 (2010) 2174–2216. https://doi.org/10.1021/cr900233f.; P. Atkins, J. De Paula, Atkins’ Physical Chemistry, 8th ed., Oxford University Press, New York, 2006. https://doi.org/10.1039/c1cs15191f.; A. Botti, F. Bruni, S. Imberti, M. a Ricci, a K. Soper, Ions in water: the microscopic structure of concentrated NaOH solutions., J. Chem. Phys. 120 (2004) 10154–62. https://doi.org/10.1063/1.1705572.; S. McLain, S. Imberti, A. Soper, A. Botti, F. Bruni, M. Ricci, Structure of 2 molar NaOH in aqueous solution from neutron diffraction and empirical potential structure refinement, Phys. Rev. B. 74 (2006) 094201. https://doi.org/10.1103/PhysRevB.74.094201.; M. Tuckerman, K. Laasonen, M. Sprik, M. Parrinello, Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water, J. Chem. Phys. 103 (1995) 150–161. https://doi.org/10.1063/1.469654.; P. Choi, N.H. Jalani, R. Datta, Thermodynamics and Proton Transport in Nafion II. Proton Diffusion Mechanisms and Conductivity, J. Electrochem. Soc. 152 (2005) E123. https://doi.org/10.1149/1.1859814.; G.S. Hwang, M. Kaviany, J.T. Gostick, B. Kientiz, A.Z. Weber, M.H. Kim, Role of water states on water uptake and proton transport in Nafion using molecular simulations and bimodal network, Polymer (Guildf). 52 (2011) 2584–2593. https://doi.org/10.1016/j.polymer.2011.03.056.; M. Eikerling, A.A. Kornyshev, A.M. Kuznetsov, J. Ulstrup, S. Walbran, Mechanisms of Proton Conductance in Polymer Electrolyte Membranes, J. Phys. Chem. B. 105 (2001) 3646–3662. https://doi.org/10.1021/jp003182s.; D. Marx, Throwing Tetrahedral Dice, Science (80-. ). 303 (2004) 634–636.; Z. Ma, M.E. Tuckerman, On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature, Chem. Phys. Lett. 511 (2011) 177–182. https://doi.org/10.1016/j.cplett.2011.05.066.; D. Marx, Proton transfer 200 years after von Grotthuss: insights from ab initio simulations., Chemphyschem. 7 (2006) 1848–70. https://doi.org/10.1002/cphc.200600128.; G. Yang, J. Hao, J. Cheng, N. Zhang, G. He, F. Zhang, C. Hao, Hydroxide ion transfer in anion exchange membrane: A density functional theory study, Int. J. Hydrogen Energy. 41 (2016) 6877–6884. https://doi.org/10.1016/j.ijhydene.2016.03.067.; C. Chen, Y.L.S. Tse, G.E. Lindberg, C. Knight, G.A. Voth, Hydroxide Solvation and Transport in Anion Exchange Membranes, J. Am. Chem. Soc. 138 (2016) 991–1000. https://doi.org/10.1021/jacs.5b11951.; W. Zhang, A.C.T. Van Duin, ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane, J. Phys. Chem. C. 119 (2015) 27727–27736. https://doi.org/10.1021/acs.jpcc.5b07271.; D. Dong, W. Zhang, A.C.T. Van Duin, D. Bedrov, Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations, J. Phys. Chem. Lett. 9 (2018) 825–829. https://doi.org/10.1021/acs.jpclett.8b00004.; W. Zhang, D. Dong, D. Bedrov, A.C.T. Van Duin, Hydroxide transport and chemical degradation in anion exchange membranes: A combined reactive and non-reactive molecular simulation study, J. Mater. Chem. A. 7 (2019) 5442–5452. https://doi.org/10.1039/c8ta10651g.; D. Muñoz-Santiburcio, D. Marx, On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores, Nat. Commun. 7 (2016) 1–9. https://doi.org/10.1038/ncomms12625.; T. Zelovich, Z. Long, M. Hickner, S.J. Paddison, C. Bae, M.E. Tuckerman, Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes, J. Phys. Chem. C. 123 (2019) 4638–4653. https://doi.org/10.1021/acs.jpcc.8b10298.; T. Zelovich, L. Vogt-Maranto, M.A. Hickner, S.J. Paddison, C. Bae, D.R. Dekel, M.E. Tuckerman, Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics, Chem. Mater. 31 (2019) 5778–5787. https://doi.org/10.1021/acs.chemmater.9b01824.; D. Marx, J. Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, 2009. http://medcontent.metapress.com/index/A65RM03P4874243N.pdf (accessed October 7, 2013).; K.-D. Kreuer, S.J. Paddison, E. Spohr, M. Schuster, Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology., Chem. Rev. 104 (2004) 4637–78. http://www.ncbi.nlm.nih.gov/pubmed/15669165.; M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Second, Oxford University Press, Oxford, 2017.; F. Tassone, F. Mauri, R. Car, Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations, Phys. Rev. B. 50 (1994) 10561–10573. https://doi.org/10.1103/PhysRevB.50.10561.; P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials., J. Phys. Condens. Matter. 21 (2009) 395502. https://doi.org/10.1088/0953-8984/21/39/395502.; F. Sepehr, H. Liu, X. Luo, C. Bae, M.E. Tuckerman, M.A. Hickner, S.J. Paddison, Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers, Macromolecules. 50 (2017) 4397−4405. https://doi.org/10.1021/acs.macromol.7b00082.; B. Abu-Sharkh, A. Alsunaidi, Morphology and conformation analysis of self-assembled triblock copolymer melts, Macromol. Theory Simulations. 15 (2006) 507–515. https://doi.org/10.1002/mats.200600014; T.L. Chantawansri, T.W. Sirk, Y.R. Sliozberg, Entangled triblock copolymer gel: Morphological and mechanical properties, J. Chem. Phys. 138 (2013) 1–11. https://doi.org/10.1063/1.4774373.; S.S. Tallury, R.J. Spontak, M. a Pasquinelli, Dissipative particle dynamics of triblock copolymer melts: A midblock conformational study at moderate segregation., J. Chem. Phys. 141 (2014) 244911. https://doi.org/10.1063/1.4904388.; J.A. Morrone, K.E. Haslinger, M.E. Tuckerman, Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions, J. Phys. Chem. B. 110 (2006) 3712–3720. https://doi.org/10.1021/jp0554036.; A. Chandra, M.E. Tuckerman, D. Marx, Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions, Phys. Rev. Lett. 99 (2007) 1–4. https://doi.org/10.1103/PhysRevLett.99.145901.; M.E. Tuckerman, A. Chandra, D. Marx, A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases, J. Chem. Phys. 133 (2010). https://doi.org/10.1063/1.3474625.; B. V. Merinov, W.A. Goddard, Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices, J. Memb. Sci. 431 (2013) 79–85. https://doi.org/10.1016/j.memsci.2012.12.010.; H.N. Sarode, G.E. Lindberg, Y. Yang, L.E. Felberg, G. a. Voth, A.M. Herring, Insights into the transport of aqueous quaternary ammonium cations: A combined experimental and computational study, J. Phys. Chem. B. 118 (2014) 1363–1372. https://doi.org/10.1021/jp4085662.; S. Chempath, B.R. Einsla, L.R. Pratt, C.S. Macomber, J.M. Boncella, J.A. Rau, B.S. Pivovar, Mechanism of Tetraalkylammonium Headgroup Degradation in Alkaline Fuel Cell Membranes, J. Phys. Chem. C. 112 (2008) 3179–3182. https://doi.org/10.1021/jp7115577.; S. Chempath, J.M. Boncella, L.R. Pratt, N. Henson, B.S. Pivovar, Density Functional Theory Study of Degradation of Tetraalkylammonium Hydroxides, J. Phys. Chem. C. 114 (2010) 11977–11983. https://doi.org/10.1021/jp9122198.; H. Long, K. Kim, B.S. Pivovar, Hydroxide Degradation Pathways for Substituted Trimethylammonium Cations: A DFT Study, J. Phys. Chem. C. 116 (2012) 9419–9426. https://doi.org/10.1021/jp3014964.; A.S. Davies, W.O. George, S.T. Howard, Ab initio and DFT computer studies of complexes of quaternary nitrogen cations: trimethylammonium, tetramethylammonium, trimethylethylammonium, choline and acetylcholine with hydroxide, fluoride and chloride anions, Phys. Chem. Chem. Phys. 5 (2003) 4533. https://doi.org/10.1039/b307534f.; F.H. Allen, O. Kennard, D.G. Watson, L. Brammer, A.G. Orpen, R. Taylor, Tables of Bond Lengths determined by X-Ray and Neutron Diffraction. Part 1. Bond Lengths in Organic Compounds, J. Chem. Soc. Perkin Trans. 2. (1987) 1–19.; P. Macchi, D.M. Proserpio, A. Sironi, Experimental electron density in a transition metal dimer: Metal-metal and metal-ligand bonds, J. Am. Chem. Soc. 120 (1998) 13429–13435. https://doi.org/10.1021/ja982903m.; P. Macchi, A. Sironi, Chemical bonding in transition metal carbonyl clusters: Complementary analysis of theoretical and experimental electron densities, Coord. Chem. Rev. 238–239 (2003) 383–412. https://doi.org/10.1016/S0010-8545(02)00252-7.; B. Silvi, R.J. Gillespie, C. Gatti, Electron Density Analysis, Elsevier Ltd., 2013. https://doi.org/10.1016/B978-0-08-097774-4.00227-8.; S.J. Paddison, J.A. Elliott, On the consequences of side chain flexibility and backbone conformation on hydration and proton dissociation in perfluorosulfonic acid membranes., Phys. Chem. Chem. Phys. 8 (2006) 2193–203. https://doi.org/10.1039/b602188c.; P. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L.Å. Näslund, T.K. Hirsch, L. Ojamäe, P. Glatzel, L.G.M. Pettersson, A. Nilsson, The Structure of the First Coordination Shell in Liquid Water, Science (80-. ). 304 (2004) 995–999.; S. Castañeda, R. Ribadeneira, Theoretical Description of the Structural Characteristics of the Quaternized SEBS Anion-Exchange Membrane Using DFT, J. Phys. Chem. C. 119 (2015) 28235–28246. https://doi.org/10.1021/acs.jpcc.5b07166.; O. Poizat, G. Buntinx, Probing the Dynamics of Solvation and Structure of the OH- Ion in Aqueous Solution from Picosecond Transient Absorption Measurements, Molecules. 15 (2010) 3366–3377. https://doi.org/10.3390/molecules15053366.; W. Humphrey, A. Dalke, K. Schulten, VMD: Visual Molecular Dynamics, J. Mol. Graph. 14 (1996) 33–38.; B.N. Cassenti, K.N. Grew, W.K.S. Chiu, The Use of Statistical Mechanics for Hydroxyl Ion Transport in an Alkaline Anion-Exchange Membrane, ECS Trans. 33 (2010) 1875–1887.; W.Y. Hsu, T.D. Gierke, Ion transport and clustering in nafion perfluorinated membranes, J. Memb. Sci. 13 (1983) 307–326. https://doi.org/10.1016/S0376-7388(00)81563-X.; Castañeda, S. (2020). Theoretical study of the Grotthuss mechanism for hydroxide ions in a homogeneous membrane used in alkaline fuel cells. Universidad Nacional de Colombia, Medellín, Colombia; https://repositorio.unal.edu.co/handle/unal/78388

الاتاحة: https://repositorio.unal.edu.co/handle/unal/78388

المؤلفون: Gámez-Valenzuela, Sergio

المساهمون: Ruiz-Delgado, María del Carmen, Ponce-Ortiz, Rocío, Química Física

مصطلحات موضوعية: Espectroscopía Raman, Semiconductores orgánicos, Funcionales de densidad, Química física - Tesis doctorales, Semiconductores, OFETs, Raman, DFT, Supramolecular

Relation: https://hdl.handle.net/10630/28185

الاتاحة: https://hdl.handle.net/10630/28185

المؤلفون: Rocha Diaz, Carlos Emilio

المساهمون: Camacho García, José Humberto, Ruiz Peralta, María de Lourdes

مصطلحات موضوعية: INGENIERÍA Y TECNOLOGÍA, Semiconductores--Investigación, Semiconductores--Materiales, Fotocatálisis--Materiales, Oxido de cinc, Materiales--Propiedades eléctricas, Adsorción--Investigación, Funcionales de densidad

وصف الملف: pdf; application/pdf

Relation: https://hdl.handle.net/20.500.12371/18716

الاتاحة: https://hdl.handle.net/20.500.12371/18716

المؤلفون: Gonzalez, Juan Manuel, Restrepo, Johans Steeven, Ortega Portilla, Carolina, Ruden Muñoz, Alexander, Sequeda Osorio, Federico

المصدر: instname:Universidad EAFIT ; reponame:Repositorio Institucional Universidad EAFIT ; Ingeniería y Ciencia | ing.cienc.; Vol 12, No 23 (2016); 11-23

مصطلحات موضوعية: density functional theory, crystalline structure, nano-composite, silicon, thin films, coatings, Teoría de funcionales de densidad, estructura cristalina, silicio, películas delgadas, revestimientos

وصف الملف: application/pdf; text/html

Relation: http://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/3211; 1794–9165; http://hdl.handle.net/10784/11281

الاتاحة: http://hdl.handle.net/10784/11281
http://publicaciones.eafit.edu.co/index.php/ingciencia/article/view/3211
https://doi.org/10.17230/ingciencia.12.23.1

المؤلفون: Carlos Benitez-Martin, Beatriz Donoso, Iván Torres-Moya, Jesús Herrera, Ángel Díaz-Ortiz, Francisco Najera, Pilar Prieto, Ezequiel Perez-Inestrosa

المساهمون: [Benitez-Martin, Carlos] Univ Malaga, Dept Quim Organ, IBIMA, Malaga 29071, Spain, [Najera, Francisco] Univ Malaga, Dept Quim Organ, IBIMA, Malaga 29071, Spain, [Perez-Inestrosa, Ezequiel] Univ Malaga, Dept Quim Organ, IBIMA, Malaga 29071, Spain, [Benitez-Martin, Carlos] Ctr Andaluz Nanomed & Biotecnol BIONAND, Parque Tecnol Andalucia, Malaga 29590, Spain, [Perez-Inestrosa, Ezequiel] Ctr Andaluz Nanomed & Biotecnol BIONAND, Parque Tecnol Andalucia, Malaga 29590, Spain, [Donoso, Beatriz] Univ Castilla La Mancha, Fac Chem & Technol Sci IRICA, Dept Organ Inorgan Chem & Biochem, Ciudad Real 13071, Spain, [Torres-Moya, Ivan] Univ Castilla La Mancha, Fac Chem & Technol Sci IRICA, Dept Organ Inorgan Chem & Biochem, Ciudad Real 13071, Spain, [Herrera, Jesus] Univ Castilla La Mancha, Fac Chem & Technol Sci IRICA, Dept Organ Inorgan Chem & Biochem, Ciudad Real 13071, Spain, [Diaz-Ortiz, Angel] Univ Castilla La Mancha, Fac Chem & Technol Sci IRICA, Dept Organ Inorgan Chem & Biochem, Ciudad Real 13071, Spain, [Prieto, Pilar] Univ Castilla La Mancha, Fac Chem & Technol Sci IRICA, Dept Organ Inorgan Chem & Biochem, Ciudad Real 13071, Spain, Spanish Ministry for Science, Innovation, and Universities, Institute of Health Carlos III (ISCIII) RETIC ARADYAL, Junta de Andalucia, MCIN/AEI, MCIN, FEDER Una manera de hacer Europa, Junta de Comunidades de Castilla-La Mancha (JCCM-FEDER), FPU predoctoral contract, Junta de Comunidades de Castilla-La Mancha, predoctoral Junta de Comunidades de Castilla-La Mancha contract, Universidad de Malaga / CBUA

المصدر: RIUMA. Repositorio Institucional de la Universidad de Málaga
Universidad de Cantabria (UC)

مصطلحات موضوعية: Design, Benzotriazole dyes, Process Chemistry and Technology, General Chemical Engineering, Compuestos heterocíclicos, Benzothiadiazole, Red-fluorescent, DFT calculations, Fluorescence, Fluorescent-probe, Emission, Initiators, Interacciones fotón-fotón, Fluorescencia, Two-photon absorption, Optical-data storage, Funcionales de densidad, Wave-guide, Thiadiazoloquinoxaline, Absorbing chromophores

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ede4f7cc3cd4c339b546b3dbf1579e9c
https://hdl.handle.net/10668/22157

المؤلفون: Otero-Fernandezde-Molina, Juan Carlos, García-González, Francisco, Aranda Ruiz, Daniel, Ávila Ferrer, Francisco José

المصدر: RIUMA. Repositorio Institucional de la Universidad de Málaga
instname

مصطلحات موضوعية: Espectroscopía Raman, Electronic structure, Funcionales de densidad, DFT calculations, Electrochemical SERS

URL الوصول: https://explore.openaire.eu/search/publication?articleId=RECOLECTA___::9c391a952b328404de04c6df50b4686c
https://hdl.handle.net/10630/23902

المؤلفون: Hinostroza Vargas Machuca, Cristhian David, Rivera Riofano, Pablo Héctor

المصدر: Revista de Investigación de Física; Vol. 24 No. 3 (2021); 78-82
Revista de Investigación de Física; Vol. 24 Núm. 3 (2021); 78-82
Revistas Universidad Nacional Mayor de San Marcos
Universidad Nacional Mayor de San Marcos
instacron:UNMSM

مصطلحات موضوعية: Semiconductors, estructura de banda, Density functional theory, Band structure, Spin-orbit coupling, acoplamiento espín-órbita, Semiconductores, Teoría de funcionales de densidad

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::f10e90c3271fb098f465baba4d7b3ec8
https://revistasinvestigacion.unmsm.edu.pe/index.php/fisica/article/view/20448

المؤلفون: Carmona Pérez, Daniela

المساهمون: Hernández Anzaldo, Samuel

مصطلحات موضوعية: BIOLOGÍA Y QUÍMICA, Química organometálica, Compuestos organometálicos de transición, Síntesis orgánica, Funcionales de densidad, Monómeros

وصف الملف: pdf; application/pdf

Relation: https://hdl.handle.net/20.500.12371/18324

الاتاحة: https://hdl.handle.net/20.500.12371/18324

المؤلفون: Castelán Flores, Liliana

المساهمون: Gómez Calvario, Víctor, Juárez Posadas, Jorge R.

مصطلحات موضوعية: BIOLOGÍA Y QUÍMICA, Alcaloides--Investigación, Metabolitos, Alcaloides--Síntesis, Alcaloides--Análisis, Formación de anillo (Química), Funcionales de densidad

وصف الملف: pdf; application/pdf

Relation: https://hdl.handle.net/20.500.12371/17133

الاتاحة: https://hdl.handle.net/20.500.12371/17133