Density Functional Theory (DFT)
An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range
... energy density functional is developed to describe the vapor-liquid interface of associating chain ...The functional is based on the statistical associating fluid theory with attractive ...
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A density functional theory insight towards the rational design of ionic liquids for SO2 capture
... removal, density functional theory (DFT) simulations have proven their ability to provide valuable indications and guide to the ...fact, DFT is a suitable tool for the analysis of the ...
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Characterization of the TiSiO4 structure and its pressure induced phase transformations: density functional theory study
... 共 Received 13 May 2009; revised manuscript received 24 June 2009; published 15 September 2009 兲 Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using density ...
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Li decorated Pmmn8 phase of borophene for hydrogen storage A van der Waals corrected density functional theory study
... For the sake of clarity, a few words may be stated about the ELF function. The ELF was introduced by Becke and Edgecombe within the context of the Hartree-Fock calculations [30]. In the VASP code and after ...
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
... the density functional language is its suitability for defining and elucidating important chemical concepts of molecular structure and ...“conceptual DFT” in the late 1970s and early 1980s [17]. ...
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Determinación de la estructura del nitruro de rutenio usando la teoría del funcional de la densidadDetermination of the structure of ruthenium nitride using density functional theory
... la DFT de Kohn-Sham ya no está únicamente construida a partir de funcionales de densidad explícitos, aunque tiene el beneficio de ser una teoría exacta en ...teoría DFT es que no se conocen los funcionales ...
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Application of the fundamental measure density functional theory to the adsorption in cylindrical pores
... FMT functional that is able to correctly account for dimensional ...since DFT is currently being used to obtain the pore-size distribution from adsorption isotherms in porous materials, in which cylindrical ...
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Vol. 10, Núm. 1 (2013)
... Density functional theory (DFT) is the method of choice to calculate ground-state properties of large molecules, due to it replaces the interplaying many body problem with an effective ...
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Vol. 10, Núm. 2 (2013)
... the Density Functional Theory DFT in this ...this theory, that is, the Thomas-Fermi (TF) model, which uses the electron density n(r),a function of only 3 coordinates, as the only ...
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Synthesis, X Ray structure analysis and computational studies of novel Bis(thiocarbamoyl) Disulfides with non covalent S···N and S···S interactions
... level density functional theory (DFT) calculations (RI-PB86/TZVP) using both ‘atoms-in-molecules’ (AIM) and natural bond orbital (NBO) ...
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Ab initio studies of ethanol dehydrogenation at binary AuPd nanocatalysts
... Density Functional Theory (DFT) simulations have been performed to study ethanol anaerobic oxidation at ten-atoms binary gold-palladium clusters with varying compositions, ranging from 0% to ...
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An Experimental and Computational Study of β AgVO3: Optical Properties and Formation of Ag Nanoparticles
... on density functional theory (DFT), were performed to understand the physical phenomena involved in the nucleation process and early stages of metallic Ag NPs formation on the surface of ...
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TítuloEstudio mediante Química Computacional de una nanollave : reacciones de fotociclación/fotorreversión on/off
... Este trabajo se centró en el estudio de compuestos orgánicos fotocrómicos, ditieniletenos (DTE), usando métodos de química computacional. El método de la teoría de densidad funcional (DFT), con 6-31G(d) como ...
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Thai persuasive discourse: a systemic functional approach to an analysis of amulet advertisements
... Systemic Functional Linguistics (henceforth SFL) was developed by Michael ...Systemic functional theory has been developed to be a general linguistic resource applicable to a wide range of question ...
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Electroencephalographic analysis of the functional conectivity in habituation by graphics theory
... Graph theory offers mathematical models to describe these complex networks from simple abstractions such as nodes and connecting ...of functional connectivity between neuronal emsembles derived from EEG ...
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Application of block matrix theory to obtain the inverse transform of the vector valued DFT
... (vector-valued DFT) and its inverse transform, the vector-valued DFT inversion, through its block matrix ...vector-valued DFT is a gen- eralization of classical discrete Fourier transform ...valued ...
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Editorial
... sociocultural theory, the interviews also sought to provide an understanding of the participants’ specific social networks and uses of Spanish and cultural ...
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1-(2-Chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis
... A new class of derivatives of chlorobenzyloxy triazolyl- propan-2-ol was obtained from CuAAC reaction using commercially available raw materials through simple and efficient methods. Theoretical calculations indicate ...
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Managing chaos effects in long-term economic forecasts by applying the example of financial forecasts and valuation
... is Functional Value, which is Conserved ...(= Functional Firm Value)! If (future-oriented) investment decisions are based on (historic) market values that are non-conserved, hence can fluctuate chaotically ...
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A Nonparametric approach to the noise density in stochastic volatility models
... We propose a nonparametric method to determine the functional form of the noise density in discrete-time stochastic volatility models of financial returns. Our ap- proach suggests that the assumption of ...
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