Density functional theory
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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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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
... number of ILs hinders systematic experimental studies on a huge number of ILs, due to the economical and temporal cost as well as limited experimental resources. Having mentioned the cost of experimental difficulties and ...
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
... Despite the similar electrophilic and nucleophilic local activations given by Parr and PY Fukui functions for the short series of compounds given in Table 5, there are two reasons by which the use of the Parr functions, ...
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Li decorated Pmmn8 phase of borophene for hydrogen storage A van der Waals corrected density functional theory study
... Waals-corrected density functional the- ory calculations to investigate the hydrogen storage capacity of a phase of borophene with Pmmn symmetry and nonzero ...
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Application of the fundamental measure density functional theory to the adsorption in cylindrical pores
... energy functional is further split, somewhat arbitrarily, into two parts: the hard-sphere contribution and the attractive part usually treated under the mean-field ...framework, density functional ...
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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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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 100% ...
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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 β-AgVO 3 , ...
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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
... In this Letter, we describe the synthesis of several bis(thiocarbamoyl) disulfides that present interesting intramolecular S N and S S interactions. In one case, crystals suitable for X-ray characterization have been ...
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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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Managing chaos effects in long-term economic forecasts by applying the example of financial forecasts and valuation
... This dissertation stresses the magnitude of resource constraints, which require con- sistent changes as soon as the system moves to a new state. Conserved Quantities are the only quantities that react in such a manner ...
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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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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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Afterthoughts on urban economic theory and its focus
... «dynamic density» in order to explain the urban milieu’s potential for the creation and valorization of knowledge: this poten- tial resides in the transmission of formalized information coupled by the access to ...
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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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![A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes](https://data02.123doks.com/thumbv2/123dok_es/000/636/636442/cover.webp)
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes
... The [3 + 2] cycloaddition (32CA) reaction of C-phenyl-N-tert-butylnitrone with 1,2-cyclohexadiene (CHDE), a strained allene, has been studied within Molecular Electron Density Theory (MEDT) at the DFT ...
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Desing and model of piezoelectromagnetic metamaterials
... Recently in [75], a general homogenization theory for metal-dielectric photonic crystals (PCs) based on the Fourier formalism was proposed. Unlike similar approaches [52], [76]–[83], in the work [75] the ...
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TítuloEstudio mediante Química Computacional de una nanollave : reacciones de fotociclación/fotorreversión on/off
... the present calculations is like Polarizable Continuum Model (CPCM), the most commonly employed s a variation of the DPCM model in that it used a group of spheres to define the cavity within a dielectric continuum. The ...
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Controlling the Adsorption of Carbon Monoxide on Platinum Clusters by Dopant Induced Electronic Structure Modification
... and density functional theory ...the density of states demonstrates a correlation of dopant induced changes in the electronic structure with the enhanced tolerance to CO ...
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