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Subject: "[Density functional theory" Repository: 40

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Title: Combinación de Análisis de Datos Funcionales Dinámicos y métodos de Análisis de Conglomerados jerárquicos, para evaluar la probabilidad de transición por medio de cadenas de Márkov
Author: Torralba Barreto, Daniel Ricardo
Language: Español
Repository: 40
Subject: Análisis multivariado / Análisis de componentes funcionales / Clasificación jerárquica / Datos funcionales / Cadenas de markov / Multivariate analysis / Analysis of functional components / Markow chains / Hierarchical classification / Functional data / Analisis multivariante / Analisis por componentes principales / Correlacion / Procesos de Markov

Acceder
Title: A Direct DFT Trajectory Study of the Bis-superoxo FAl(O₂)₂ Ionization
Author: Cobos, Carlos Jorge
Language: Inglés
Repository: 37
Subject: Química / Classical Trajectory Calculations / Density Functional Theory / FAl(O2)2 / FAl(O2)OO'+

Acceder
Title: Theoretical Study of the Absorption Spectrum and the Thermochemistry of the CF3OSO3 Radical
Author: Cobos, Carlos Jorge / Croce, Adela Ester
Language: Inglés
Repository: 37
Subject: Química / Absorption Spectra / Bond Dissociation Energy / CF3OSO3 / Functional Theory / Time-Dependent Density

Acceder
Title: Interaction of CO with an hBN surface doped with Ti and Pt: A First Principles Study
Language: Inglés
Repository: 34
Subject: Atoms / Calculations / Carbon / Carbon monoxide / Molecular dynamics / Platinum / Titanium / Transition metals / Ab initio calculations / Catalytic effects / Exchange and correlation / First-principles study / Generalized gradients / Hexagonal boron nitride (h-BN) / Perdew-burke-ernzerhof / Transition metal atoms / Density functional theory / 7 INGENIERÍA Y TECNOLOGÍA

Acceder
Title: Oxazole Dyes With Potential For Photoluminescence Bioprobes: A Two-Photon Absorption Study
Author: Abegão G., Luis M / Fonseca Rodriguez, Ruben Dario / Ramos, Tárcius N / Mahuteau Betzer, Florence / Piguel, Sandrine / Joatan, José R / Mendonça, Cleber Renato / Canuto, Sylvio / Silva, Daniel Luiz / De Boni, Leonardo
Language: Inglés
Repository: 57
Subject: Density Functional Theory / Dichloromethane / Fluorescence / Laser Pulses / Optical Data Processing / Photons / Quantum Chemistry / Systems Engineering / Two Photon Processes

Acceder
Title: Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S'-Au4' (n=2-5)
Author: Rodríguez, Juan I. / Uribe, Emilbus A. / Baltazar-Méndez, María I. / Autschbach, Jochen / Castillo-Alvarado, F.L. / Gutiérrez-González, Israel
Language: Desconocido
Repository: 40
Subject: Density Functional Theory / Gold cluster / Size evolution

Acceder
Title: Experimental and theoretical investigation of the electronic structure of Cu2O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy
Author: Jiang, Peng / Prendergast, David / Borondics, Ferenc / Porsgaard, Soeren / Giovanetti, Lisandro José / Pach, Elzbieta / Newberg, John / Bluhm, Hendrik / Besenbacher, Flemming / Salmeron, Miquel
Language: Inglés
Repository: 37
Subject: Física / Química / Ab initio calculations / Density functional theory / Copper compounds / Electronic structure / Oxidation / Stoichiometry / Thin films / X-ray absorption spectra / X-ray photoelectron spectra

Acceder
Title: Nonlocal Thirring model with spin ipping interactions
Author: Iucci, Carlos Aníbal / Li, Kang / Naón, Carlos María
Language: Inglés
Repository: 37
Subject: Ciencias Exactas / Física / field theory / nonlocal / functional bosonization / many body / two-dimensional / Luttinger liquid

AccederAcceder
Title: Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
Author: DiLabio G.A. / Koleini M. / Torres E.
Language: Inglés
Repository: 61
Subject: B3LYP / Density-functional theory / Dispersion interactions / Dispersion-correcting potentials
Title: Cálculo de primeros principios de las propiedades electrónicas y dieléctricas de λ-Ta2O5 / First principles calculations of the electronic and dielectric properties of λ-Ta2O5
Author: Valencia-Balvín, Camilo / Pérez-Walton, Santiago / Osorio-Guillén, Jorge M.
Language: Inglés
Repository: 56
Subject: Ta2O5 / teoría de los funcionales de la densidad / PBEsol / HSE06 / constante dieléctrica / density functional theory / dielectric constant

Acceder

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