Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands

2014 ◽  
Vol 140 (9) ◽  
pp. 094301 ◽  
Author(s):  
Bing Yin ◽  
Teng Li ◽  
Jin-Feng Li ◽  
Yang Yu ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Halogen Atoms ◽  
Cyanide Ligands ◽  
High Level

Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study

2015 ◽  
Vol 17 (31) ◽  
pp. 20338-20346 ◽  
Author(s):  
Miao-Miao Li ◽  
Jin-Feng Li ◽  
Hongcun Bai ◽  
Yin-Yin Sun ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
High Level

Polynuclear superhalogens are more effective in regulating the electronic properties of organic molecules based on a high-level ab initio study.

Exploring the structure, bonding and stability of noble gas compounds promoted by superhalogens. A case study on HNgMX3 (Ng = Ar–Rn, M = Be–Ca, X = F–Br) via combined high-level ab initio and DFT calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19104-19114 ◽  
Author(s):  
Lin-Yu Wu ◽  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Lan Luo ◽  
Yong-Cheng Wang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Dft Calculations ◽  
Ab Initio ◽  
Noble Gas ◽  
High Level ◽  
Ab Initio And Dft

A series of complexes (HNgMX3), formed from superhalogen MX3 (M = Be–Ca and X = F–Br) noble gas (Ar–Rn) and the hydrogen atom, were investigated via combined high-level ab initio and DFT calculations.

Why do higher VDEs of superhalogen not ensure improved stabilities of the noble gas hydrides promoted by them? A high-level ab initio case study

2018 ◽  
Vol 149 (6) ◽  
pp. 064301 ◽  
Author(s):  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Xu-Ting Chai ◽  
Fu-Qiang Zhou ◽  
Chao-Chao Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Noble Gas ◽  
High Level

Comment on “Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study” by M.-M. Li, J.-F. Li, H.-C. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338

2016 ◽  
Vol 18 (22) ◽  
pp. 15456-15457 ◽  
Author(s):  
Manuel Díaz-Tinoco ◽  
J. V. Ortiz
Keyword(s):  
Green Function ◽  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
Chem Phys ◽  
Coupled Cluster ◽  
High Level ◽  
Outer Valence ◽  
Phys Chem Chem Phys

The Outer Valence Green Function (OVGF) and coupled-cluster singles and doubles plus approximate triples, or CCSD(T), methods yield similar results for the vertical detachment energies of superhalides.

Work Life Balance Of Female Crew In The Aviation Industry: A Case Study

GIS Business ◽  
2019 ◽  
Vol 14 (6) ◽  
pp. 206-212
Author(s):  
Dr. D. Shoba ◽  
Dr. G. Suganthi
Keyword(s):  
Family Life ◽  
Work Life ◽  
Work Life Balance ◽  
Aviation Industry ◽  
Life Balance ◽  
International Airport ◽  
Work Pressure ◽  
Women Employees ◽  
High Level

Employees and employers are facing issues in work life balance. It has become a difficult domain now, because the work needs have increased due to an increase in work pressure and complexities in handling the technology. As there are drastic changes in the rules and regulations in the work scenario of the aviation industry, it makes work life balance of employees difficult and set more hurdles. Hence there are many distractions and imbalances in the life of women employees in the aviation industry working across all levels. This work pressure is creating high level of hurdles in maintaining a harmonious job and family life, especially for female aviation employees. Data is collected from 50 female crew members working at Cochin International Airport. The objective of this study is to analyze the work life balance of working females of Cochin International Airport and its influence on their personal and specialized lives. The result of the study shows that the management should frame certain policies which will help employees to have the balance among their personal and expert lives.

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

scholarly journals Spatial Analysis of the Drivers, Characteristics, and Effects of Forest Fragmentation

2021 ◽  
Vol 13 (6) ◽  
pp. 3246
Author(s):  
Zoe Slattery ◽  
Richard Fenner
Keyword(s):  
Forest Fragmentation ◽  
Forest Fires ◽  
Geographical Information ◽  
Agricultural Expansion ◽  
Forest Patches ◽  
Mato Grosso ◽  
Remote Imaging ◽  
Landscape Characteristics ◽  
High Level

Building on the existing literature, this study examines whether specific drivers of forest fragmentation cause particular fragmentation characteristics, and how these characteristics can be linked to their effects on forest-dwelling species. This research uses Landsat remote imaging to examine the changing patterns of forests. It focuses on areas which have undergone a high level of a specific fragmentation driver, in particular either agricultural expansion or commodity-driven deforestation. Seven municipalities in the states of Rondônia and Mato Grosso in Brazil are selected as case study areas, as these states experienced a high level of commodity-driven deforestation and agricultural expansion respectively. Land cover maps of each municipality are created using the Geographical Information System software ArcGIS Spatial Analyst extension. The resulting categorical maps are input into Fragstats fragmentation software to calculate quantifiable fragmentation metrics for each municipality. To determine the effects that these characteristics are likely to cause, this study uses a literature review to determine how species traits affect their responses to forest fragmentation. Results indicate that, in areas that underwent agricultural expansion, the remaining forest patches became more complex in shape with longer edges and lost a large amount of core area. This negatively affects species which are either highly dispersive or specialist to core forest habitat. In areas that underwent commodity-driven deforestation, it was more likely that forest patches would become less aggregated and create disjunct core areas. This negatively affects smaller, sedentary animals which do not naturally travel long distances. This study is significant in that it links individual fragmentation drivers to their landscape characteristics, and in turn uses these to predict effects on species with particular traits. This information will prove useful for forest managers, particularly in the case study municipalities examined in this study, in deciding which species require further protection measures. The methodology could be applied to other drivers of forest fragmentation such as forest fires.

CSim 2

2021 ◽  
Vol 43 (1) ◽  
pp. 1-46
Author(s):  
David Sanan ◽  
Yongwang Zhao ◽  
Shang-Wei Lin ◽  
Liu Yang
Keyword(s):  
Programming Languages ◽  
Concurrent Systems ◽  
Theorem Prover ◽  
Compositional Techniques ◽  
Machine Code ◽  
Top Down ◽  
Hol Theorem Prover ◽  
High Level ◽  
High Degree

To make feasible and scalable the verification of large and complex concurrent systems, it is necessary the use of compositional techniques even at the highest abstraction layers. When focusing on the lowest software abstraction layers, such as the implementation or the machine code, the high level of detail of those layers makes the direct verification of properties very difficult and expensive. It is therefore essential to use techniques allowing to simplify the verification on these layers. One technique to tackle this challenge is top-down verification where by means of simulation properties verified on top layers (representing abstract specifications of a system) are propagated down to the lowest layers (that are an implementation of the top layers). There is no need to say that simulation of concurrent systems implies a greater level of complexity, and having compositional techniques to check simulation between layers is also desirable when seeking for both feasibility and scalability of the refinement verification. In this article, we present CSim 2 a (compositional) rely-guarantee-based framework for the top-down verification of complex concurrent systems in the Isabelle/HOL theorem prover. CSim 2 uses CSimpl, a language with a high degree of expressiveness designed for the specification of concurrent programs. Thanks to its expressibility, CSimpl is able to model many of the features found in real world programming languages like exceptions, assertions, and procedures. CSim 2 provides a framework for the verification of rely-guarantee properties to compositionally reason on CSimpl specifications. Focusing on top-down verification, CSim 2 provides a simulation-based framework for the preservation of CSimpl rely-guarantee properties from specifications to implementations. By using the simulation framework, properties proven on the top layers (abstract specifications) are compositionally propagated down to the lowest layers (source or machine code) in each concurrent component of the system. Finally, we show the usability of CSim 2 by running a case study over two CSimpl specifications of an Arinc-653 communication service. In this case study, we prove a complex property on a specification, and we use CSim 2 to preserve the property on lower abstraction layers.

Sign in / Sign up

Export Citation Format

Share Document