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The purpose of this paper is to analyze various properties of anatase titanium dioxide (TiO₂) nanoparticles. Further, it proposes to implement Linear Combinations of Atomic Orbitals (LCAO) basis set under the framework of density functional theory and outline how LCAO is able to provide improved results in terms of various mechanical properties rather than plane wave and other theoretical results.

This paper provides an exploratory study on anatase TiO₂ by implementing OLCAO–DFT–LDA–LBFGS–EOS–PZ algorithms to find out various ground-level properties. The data so obtained are complemented by various analysis using mathematical expressions, description of internal processes occurred and comparison to others’ analytical results.

The paper provides some empirical insights on how mechanical properties of anatase TiO₂ improved by implementing LCAO methodology. From the analysis of electronic properties, it is seen that the anatase TiO₂ supports the inter band indirect transition from O-2p in valence region to Ti-3d in the conduction region.

Most of the electronic properties are underestimated because a single exchange-correlation potential is not continuous across the gap. This gap can be enhanced by implementing Green’s function in place of DFT and the other way is to implement self-interaction correction.

The use of anatase TiO₂ is primarily used for catalytic applications. This is also used to enhance the quality of paper in the paper industry. Additionally, this is used as a prime ingredient in cosmetic industry.

This paper fulfills an identified need to study how LCAO, another basis set, plays an important role in improving material properties.

As modes of scholarly communication change around us, will our old values endure? Deanna Marcum, dean of the School of Library and Information Science at the Catholic University of America, was asked to prepare a keynote essay to which other contributors were invited to both respond and elaborate. All participants reaffirm the importance of equal access to information. Hoekema worries that by diverting resources to keep the system of scholarly publication alive, the financial demands of new electronic services will serve in the end to impoverish many. Holoviak describes a risk that is of particular concern to those involved with scholarly societies, that of disenfranchising scholars not on the basis of their intellectual or economic means but on the basis of technological compatibility. Lyman urges libraries to redefine their mission. He argues that we cannot protect a system that is bankrupting us, and he calls for academic libraries to become the partner of students in learning and of the faculty in the search for knowledge.

One difficultly in building an effective finite element (FE) model of a board-level package is because of complex structure of the printed circuit board (PCB), as it contains copper layers, woven fabrics, plated-through holes and so forth. Therefore, it is often acceptable to obtain equivalent orthotropic material properties and use them in the simulation. This paper aims to provide a research methodology to produce equivalent FE models for board-level electronic packages.

In this methodology, the FE models’ data were correlated with experimental modal analysis results in terms of natural frequencies and mode shapes. Statistical factorial analysis was used to examine the electronic assembly material properties effect on the structure’s resonant frequencies. The equivalent material properties of the PCB were adjusted using the optimization tool available in ANSYS software for free boundary conditions. The equivalent FE model was then validated for the fixed boundary conditions.

The resultant FE models were in great match with the measured data in terms of resonant frequencies and mode shapes. The so-developed models can be further used in the analysis of the dynamic response of the electronic packages and solder interconnects.

The current approach provides a sophisticated research methodology to provide high-accuracy FE models of electronic assemblies subjected to vibration. The main value of this approach is to first test the effect of each material property on the package dynamic characteristics before starting the correlation process, then to automate the correlation algorithm using the built-in FE model updating feature available in ANSYS software.

Self-organization has been regarded as a tool for the synthesis of well-defined organic nanostructures. Heterocyclic annulated perylene diimides are the subjects of considerable current research studies. The purpose of this study is to reveal the photophysical property, electronic structure and solid-state packing of O-heterocyclic annulated perylene diimide.

Asymmetrically five-membered O-heterocyclic annulated perylene diimide (OAPDI) was synthesized. Structure and purity of OAPDI were confirmed by ¹H NMR, ¹³C NMR, IR and mass spectral techniques. Photophysical properties of OAPDI were studied using UV–vis absorption and fluorescence in both solution (CHCl₃) and solid state. Scanning electron microscopic and atomic force microscopy were used to characterize the surface morphology of OAPDI. Conducting properties of the OAPDI were evaluated by current–voltage measurements. The compounds geometries were also optimized at 6-31G* using density functional theory.

The UV–vis absorption and fluorescence spectra of OAPDI in solution are blue-shifted in comparison with that of unsubstituted perylene bisimide. Solid-state UV–vis measurements of OAPDI indicate that it is capable of forming highly ordered structure. The non-covalent interactions, electrostatic attraction and p-p stacking moieties of OAPDI synergistically guide assembly and domain growth while maintaining the interpenetrating network of nanofibers in the solid film. The OAPDI gave higher current at −2.0 V (0.68 µA) and 4.0 V (1.0 µA).

This study will be helpful for exploring feasible routes to acquire soluble perylene diimides and well-defined organic nanostructures. Furthermore, such molecular tailoring approach would be helpful for designing and synthesizing novel organic semiconductive materials with excellent charge-transporting and light-emitting capabilities.

The purpose of this paper is to focus on the development of highly efficient emission materials for light‐emitting diodes (LEDs).

The equilibrium geometries of silole‐based derivatives are optimised by means of DFT/B3LYP method with the 6‐31G(d) basis set in this paper. The geometries of single‐excitation are optimised using the ab initio configuration interaction with single excitations/6‐31G(d), the first singlet excited states and optical properties are calculated by using time‐dependent density‐functional theory based on the 6‐31G(d) basis set.

The highest occupied molecular orbital and lowest unoccupied molecular orbital suffer larger effects from the variation of the substituent groups of methyls and phenyls. The absorption wavelengths of all the cases are similar, but the emission wavelengths are significantly different.

Solid‐state stacking effect is not included in this paper.

In view of the application of silole‐based derivatives systems, the control of photophysical properties and electronic structures by structural modification is relevant to further molecular design.

Money in general, and cash in particular, is not a fixed and independent entity. Cash has always changed its nature to reflect the requirements for its use. As society has shifted from the predominantly agricultural ‘first wave’ through a predominantly industrial ‘second wave’ to the information‐based ‘third wave’, so cash has mutated to meet the needs of society. The relationship between the needs of commerce and the nature of cash is, however, one of feedback and reinforcement: the development of paper money, for example, not only supported but drove the development of banking systems to facilitate widespread commerce. Developments in IT mean that the ability to maintain property rights and exchange cash in ‘cyberspace’ is now feasible. Thus, as the infobahn causes shifts in demand for commerce and banking services, these shifts will feed back and accelerate changes in the nature of commerce. The widespread implementation of electronic property rights and electronic cash (e‐cash) — the former linked to personal and corporate identities, the latter anonymous — will therefore catalyse change in banking and commerce. This article draws on some of Hyperion's recent experience in helping to develop the Mondex e‐cash scheme (and other projects, ranging from the re‐engineering of financial institutions to procuring advanced communications networks for developing countries) and attempts to extrapolate and speculate to help businesses plan for the future

In recent years, there have been considerable developments in both international and national laws relating to copyright, as governments struggle to come to terms with developments in technology. Libraries, too, are attempting to find appropriate ways of managing the rights in electronic materials. Based on a research trip made to the UK in 2001, explores some of the electronic rights management systems and solutions being developed in UK libraries and information organisations. Study participants were interviewed about the various technologies that have been developed in this area, the types of materials covered by each, and their costs, availability and intended future developments, with a view to gaining an understanding of the electronic rights management tools that might be available to libraries.

The purpose of this research is to make evident the inadequateness of concepts and language based on industrial knowledge still used in current practices by managers to cope with problems of the post‐industrial societies characterised by non‐linear process of emergence and acquisition of properties. The purpose is to allow management to use language and concepts more appropriate to deal with complexity, i.e. to represent, induce and orient processes of chance, and second, to outline a theory of practice guiding their efforts. The purpose is also to underline the urgency of a new general management education.

The methodology is based on contrasting concepts and their linguistic representations of the industrial age to the related post‐industrial ones. The approach is based on representing processes by using a more appropriate language, cultural aspect of science of complexity, able to deal with processes of emergence.

Suitable, appropriate and open linguistic representations allow effective management of complex social systems where processes of emergence, i.e. acquisition of properties, occur. Current educational process for managers should be rethought. Learning relates to design new suitable models.

One limit of this approach is given by the fact that it is not easy to implement, it cannot be considered a tool and imbalances are inevitable due to differences and inhomogeneous assumption of this new thinking.

It is a potential guide in helping practitioners in recognizing, inducing and managing complexity of processes and change.

The paper presents a new way to recognise and see reciprocal‐relational forces within a cultural‐social‐political context by using suitable translations of concepts and approaches introduced in science of complexity, such as in physics, mathematics, biology, and chemistry.

The purpose of this paper is to investigate the ability of transition metals (TMs) of iron-, nickel- and zinc-doped graphene nanosheet for adsorption of toxic gas of nitric oxide (NO). The results of this paper have provided a favorable understanding of the interaction between TM-doped graphene nanosheet and NO molecule.

A high performance of TM-doped graphene nanosheet as a gas sensor is demonstrated by modeling the material’s transport characteristics by means of the Langmuir adsorption and three-layered ONIOM/ density functional theory method. The Langmuir adsorption model has been done with a three-layered ONIOM using CAM-B3LYP functional and LANL2DZ and 6–311G (d, p) basis sets by Gaussian 16 revision C.01 program towards the formation of of NO→TM(Mn, Co, Cu)-doped on the Gr nanosheet.

The changes of charge density for Langmuir adsorption of NO on Mn-, Co- and Cu-doped graphene nanosheet orderly have been achieved as: ΔQ_Co-doped = +0.309 >> ΔQ_Mn-doped = −0.074 > ΔQ_Cu-doped = −0.051. Therefore, the number of changes of charge density have concluded a more remarkable charge transfer for Mn-doped graphene nanosheet. However, based on nuclear magnetic resonance spectroscopy, the sharp peaks around Cu doped on the surface of graphene nanosheet and C19 close to junction of N2 and Co17 have been observed. In addition, Cu-doped graphene sheet has a large effect on bond orbitals of C8–Cu 17, C15–Cu 17 and C16–Cu17 in the adsorption of NO on the Cu-doped/Gr which has shown the maximum occupancy. The amounts of ΔGads,NO→Mn−Co through IR computations based on polarizability have exhibited that ΔGads,NO→Mn−Co has indicated the most energy gap because of charge density transfer from the nitrogen atom in NO to Mn-doped graphene nanosheet, though ΔG(NO→Cu−C)0> ΔG(NO→Co−C)0>ΔG(NO→Mn−C)0.

This research aims to explore the adsorption of hazardous pollutant gas of “NO” by using carbon nanostructure doped by “TM” of iron, nickel and zinc to evaluate the effectiveness of adsorption parameters of various TM-doped graphene nanosheets.

At first, the organic/inorganic and hybrid PV materials by their electrical model are described. Then the proposed converter topology, circuit analysis and various operating modes of converter according to on/off timing of switches are investigated. The current and voltage in the converter components are illustrated and the voltage gain and switching stress of proposed converter are presented. Finally, to show the effectiveness of the proposed converter, the power loss analysis is provided and the simulation is done in PSIM software. In the last section, the advantages of the proposed topology of higher efficiency by lower number of components in compare with other conventional topologies are presented.

In this paper, an improved topology of DC-DC converter based on VL technique is proposed for Perovskite Solar cells (PeSCs). The PeSCs attracted a lot of interest due to their potential in combining the advantages of both organic and inorganic components. The proposed converter by using fewer components and higher output voltage generation in compare with conventional ones could be a good candidate for PeSCs due to lower efficiency of this cells. The performance of converter is expressed in continuous conduction mode (CCM) and discontinuous conduction mode (DCM), and the boundary conditions for the proposed converter is presented.

By using VL technique, this converter is used to boost the lower output voltage levels of PeSCs for grid connection. The PV cell output voltage is increased from 24.5 V to 106 V by proposed converter topology. The step-by-step voltage increasing by charging and discharging of inductor and capacitor is used for boosting the input voltage. By comparing other converters, there is no design complexity in the proposed converter structure, and the power loss is much reduced which increases the converter efficiency. On the other hand, due to using lower number of elements of energy storage elements such as inductors and capacitors, the converter cost is also diminished. Therefore, the design topology simplicity which result simple control algorithm and lower number of components which diminish the system cost by appropriate voltage boosting capability are the main advantages of this proposed topology for new PeSCs which don’t have enough efficiency in compare with old Si PV cells.

In this paper, by using the lower number of components a new structure of DC-DC converter based on the VL technique is proposed. The advantages of this converter such as the simplicity, easier control and high voltage gain by lower power loss, could make this converter a good candidate for new PeSCs where the system whole efficiency will be a critical point to have the unique properties of this new materials in lower loss.