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Subject: "[Density functional theory" Year: 2017 Year: 2016 Repository: 73

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Title: Reconnaissance et complexité sociale – Deux approches de la réalité juridique
Author: Guibentif, P.
Language: Francés
Repository: 73
Subject: Honneth / Reconnaissance / Complexité sociale / Théorie des systèmes / Communicative action / Critical theory / Functional differentiation / Individual / Recognition

Acceder
Title: First-Order Hyperpolarizability Of Triphenylamine Derivatives Containing Cyanopyridine: Molecular Branching Effect
Author: Fonseca Rodriguez, Ruben Dario / Vivas, Marcelo G. / Silva, Daniel Luiz / Eucat, Gwennaelle / Bretonnière, Yann / Andraud, Chantal / De Boni, Leonardo / Mendonca, Cleber Renato
Language: Inglés
Repository: 57
Subject: Continuum Mechanics / Density Functional Theory / Dipole Momento / Electronic Structure / Excitons / Molecules

Acceder
Title: Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (1 1 1) binary compounds: An ab-initio study
Author: González García, Alvaro / López Pérez, William / Rivera Julio, Jagger / Peteers, F. M. / Mendoza Estrada, Victor Julio / González Hernández, Rafael J.
Language: Inglés
Repository: 57
Subject: Arsenide / Density functional theory / Mechanical properties / Two-dimensional single and few-layer hexagonal structures

Acceder
Title: Ultrasound-assisted phase-transfer catalysis method in an aqueous medium to promote the Knoevenagel reaction: Advantages over the conventional and microwave-assisted solvent-free/catalyst-free method
Author: De-La-Torre, P. / Osorio, E. / Alzate-Morales, JH. / Caballero, J. / Trilleras, J. / Astudillo-Saavedra, L. / Brito, I. / Cardenas, A. / Quiroga, J. / Gutierrez, M.
Language: Inglés
Repository: 27
Subject: Phase-transfer catalysis / X-ray crystallography / Density functional theory / Knoevenagel reactions / Ultrasound / Microwave

Acceder
Title: Influence of Si Atoms Insertion on the Formation of the Ti-Si-N Composite by DFT Simulation / Influencia de la inserción de átomos de Si en la formación del compuesto TiSiN por simulación DFT
Author: Gonzalez, Juan Manuel / Restrepo, Johans Steeven / Ortega Portilla, Carolina / Ruden Muñoz, Alexander / Sequeda Osorio, Federico
Language: Inglés
Repository: 15
Subject: engineering / Universidad del Valle / 31.15.xr / density functional theory / crystalline structure / nano-composite / silicon / thin films / coatings / Teoría de funcionales de densidad / estructura cristalina / silicio / películas delgadas / revestimientos
Title: Corpo, linguagem e diversidade: performando a violência contra a mulher a partir de discursos femininos e feministas sob a perspectiva sociossemiótica
Author: Luisa Ghidotti Souza
Language: Portugués
Repository: 17
Subject: Linguística Sistêmico Funcional (LSF) / Sociossemiótica / Sistema de transitividade / discursos femininos / Multimodalidade / Teoria queer / Systemic Functional Linguistics (SFL) / Social semiosis / Transitivity system / Gender representation / Women discourses / Multimodality / Queer theory

Acceder
Title: Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character
Author: Morales-Bayuelo, Alejandro / Sánchez-Márquez, Jésus
Language: Inglés
Repository: 30
Subject: Materials chemistry / Theoretical chemistry / Cyclotrimerization reactions: fluoro- and chloroacetylenes / Electron localization function (ELF) / QTAIM / NBO analysis / {2 + 2} / {4 + 2} cycloadditions / {2n+2n} and {2 pi+2n} pseudodiradical process / Density functional theory (DFT)

Acceder
Title: Partial restoration of spin-isospin SU(4) symmetry and the one-quasiparticle random-phase approximation method in double- β decay
Author: Ferreira, V. dos S. / Krmpotic, Francisco / Barbero, César Alberto / Samana, A. R.
Language: Inglés
Repository: 37
Subject: Ciencias Exactas / Física / Nuclear structure & decays / Double beta decay / Neutrinoless double beta decay / Nuclear density functional theory

Acceder
Title: 2007 W.R. Whitney Award Lecture: Molecular in situ studies of atmospheric
Author: Leygraf, C. / Hedberg, J. / Qiu, P. / Gil, H. / Henriquez, J. / Johnson, C.M.
Language: Inglés
Repository: 27
Subject: atmospheric corrosion / carboxylic acids / copper / density functional theory calculation / in situ / surface analysis / zinc

Acceder
Title: Enhancing Hydrogen Evolution Activity of Au(111) in Alkaline Media through Molecular Engineering of a 2D Polymer
Author: Alexa, Patrick / Lombardi, Juan Manuel / Abufager, Paula / Busnengo, Heriberto Fabio / Grumelli, Doris Elda / Vyas, Vijay S. / Haase, Frederik / Lotsch, Bettina V. / Gutzler, Rico / Kern, Klaus
Language: Inglés
Repository: 37
Subject: Ciencias Exactas / Física / Química / density functional theory / hybrid catalyst / hydrogen evolution reaction / polymers / surface chemistry

AccederAcceder

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