... 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** ...

10

... 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 ...

20

... 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 ...

16

... 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, ...

22

... Waals-corrected **density** **functional** the- ory calculations to investigate the hydrogen storage capacity of a phase of borophene with Pmmn symmetry and nonzero ...

29

... 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** ...

13

... **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 ...

5

... **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% ...

13

... 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 , ...

38

... 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 ...

6

... 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 ...

5

... 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 ...

392

... 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 ...

10

... sociocultural **theory**, the interviews also sought to provide an understanding of the participants’ specific social networks and uses of Spanish and cultural ...

6

... «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 ...

19

... 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 ...

23

... 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 ...

9

... 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 ...

144

... 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 ...

52

... 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 ...

5