Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane

2018 ◽  
Vol 148 (6) ◽  
pp. 064306 ◽  
Author(s):  
Natalja Vogt ◽  
Jean Demaison ◽  
Heinz Dieter Rudolph ◽  
Marcos Juanes ◽  
Jairo Fernández ◽  
...  
Keyword(s):  
Equilibrium Structure ◽  
Regression Method ◽  
Mixed Regression ◽  
Mass Dependent

Xe···OCS: Relatively Straightforward?

2020 ◽  
Author(s):  
Peter Kraus ◽  
Daniel A. Obenchain ◽  
Sven Herbers ◽  
Dennis Wachsmuth ◽  
Irmgard Frank ◽  
...  
Keyword(s):  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Mass Dependent

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>

Xe···OCS: Relatively Straightforward?

2020 ◽  
Author(s):  
Peter Kraus ◽  
Daniel A. Obenchain ◽  
Sven Herbers ◽  
Dennis Wachsmuth ◽  
Irmgard Frank ◽  
...  
Keyword(s):  
Relativistic Effects ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Mass Dependent

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>

Vesicles as an equilibrium structure of a simple surfactant-water system

1994 ◽  
Vol 4 (9) ◽  
pp. 1585-1604 ◽  
Author(s):  
L. Cantù ◽  
M. Corti ◽  
E. Del Favero ◽  
A. Raudino
Keyword(s):  
Water System ◽  
Equilibrium Structure

Rainfall Prediction in South-Eastern Part of Bangladesh by Linear Regression Method

2018 ◽  
Vol 6 (6) ◽  
pp. 119
Author(s):  
Mohammad Shohidul Islam ◽  
Sultana Easmin Siddika ◽  
S M Injamamul Haque Masum
Keyword(s):  
Linear Regression ◽  
Correlation Coefficients ◽  
Rain Gauge ◽  
Regression Method ◽  
Linear Regression Method ◽  
Climate Data ◽  
Rainfall Forecasting ◽  
Statistical Parameters ◽  
Time Duration ◽  
Rainfall Prediction

Rainfall forecasting is very challenging task for the meteorologists. Over the last few decades, several models have been utilized, attempting the successful analysing and forecasting of rainfall. Recorded climate data can play an important role in this regard. Long-time duration of recorded data can be able to provide better advancement of rainfall forecasting. This paper presents the utilization of statistical techniques, particularly linear regression method for modelling the rainfall prediction over Bangladesh. The rainfall data for a period of 11 years was obtained from Bangladesh Meteorological department (BMD), Dhaka i.e. that was surface-based rain gauge rainfall which was acquired from 08 weather stations over Bangladesh for the years of 2001-2011. The monthly and yearly rainfall was determined. In order to assess the accuracy of it some statistical parameters such as average, meridian, correlation coefficients and standard deviation were determined for all stations. The model prediction of rainfall was compared with true rainfall which was collected from rain gauge of different stations and it was found that the model rainfall prediction has given good results.

A Pseudo Five-Fold Symmetrical Ligand Drives Geometric Frustration in Porous Metal-Organic and Hydrogen Bonded Frameworks

2020 ◽  
Author(s):  
Frederik Haase ◽  
Gavin Craig ◽  
Mickaele Bonneau ◽  
kunihisa sugimoto ◽  
Shuhei Furukawa
Keyword(s):  
Topological Defects ◽  
Porous Metal ◽  
Building Blocks ◽  
Structural Features ◽  
Equilibrium Structure ◽  
Sorption Behavior ◽  
Building Unit ◽  
Geometric Frustration ◽  
Secondary Building Units ◽  
Hydrogen Bonded

Reticular framework materials thrive on designability, but unexpected reaction outcomes are crucial in exploring new structures and functionalities. By combining “incompatible” building blocks, we employed geometric frustration in reticular materials leading to emergent structural features. The combination of a pseudo C<sub>5</sub> symmetrical organic building unit based on a pyrrole core, with a C<sub>4</sub> symmetrical copper paddlewheel synthon led to three distinct frameworks by tuning the synthetic conditions. The frameworks show structural features typical for geometric frustration: self-limiting assembly, internally stressed equilibrium structures and topological defects in the equilibrium structure, which manifested in the formation of a hydrogen bonded framework, distorted and broken secondary building units and dangling functional groups, respectively. The influence of geometric frustration on the CO<sub>2</sub> sorption behavior and the discovery of a new secondary building unit shows geometric frustration can serve as a strategy to obtain highly complex porous frameworks.

A Pseudo Five-Fold Symmetrical Ligand Drives Geometric Frustration in Porous Metal-Organic and Hydrogen Bonded Frameworks

2020 ◽  
Author(s):  
Frederik Haase ◽  
Gavin Craig ◽  
Mickaele Bonneau ◽  
kunihisa sugimoto ◽  
Shuhei Furukawa
Keyword(s):  
Topological Defects ◽  
Porous Metal ◽  
Building Blocks ◽  
Structural Features ◽  
Equilibrium Structure ◽  
Sorption Behavior ◽  
Building Unit ◽  
Geometric Frustration ◽  
Secondary Building Units ◽  
Hydrogen Bonded

Reticular framework materials thrive on designability, but unexpected reaction outcomes are crucial in exploring new structures and functionalities. By combining “incompatible” building blocks, we employed geometric frustration in reticular materials leading to emergent structural features. The combination of a pseudo C<sub>5</sub> symmetrical organic building unit based on a pyrrole core, with a C<sub>4</sub> symmetrical copper paddlewheel synthon led to three distinct frameworks by tuning the synthetic conditions. The frameworks show structural features typical for geometric frustration: self-limiting assembly, internally stressed equilibrium structures and topological defects in the equilibrium structure, which manifested in the formation of a hydrogen bonded framework, distorted and broken secondary building units and dangling functional groups, respectively. The influence of geometric frustration on the CO<sub>2</sub> sorption behavior and the discovery of a new secondary building unit shows geometric frustration can serve as a strategy to obtain highly complex porous frameworks.

The Relationship between social skills and percived smartphone usage

2019 ◽  
Author(s):  
Rageshawari Munderia ◽  
Rajbala Singh
Keyword(s):  
Social Skills ◽  
Social Relationships ◽  
Social Communication ◽  
Regression Method ◽  
Emotional Control ◽  
Smartphone Addiction ◽  
Adult Participants ◽  
Multiple Regression Method ◽  
The Relationship

Social skills play an instrumental role in individuals’ life. It helps individuals to communicate and maintain social relationships. Presently, the smartphone has completely changed the mode of social communication, and social skills may play a crucial role in this regard. Thus, the aim of the present study is to investigate the association between social skills and perceived smartphone usage (both positive and negative usage). The perceived negative usage of the smartphone has been assessed in terms of smartphone addiction. Sample of the present study comprised of (n=509) adult participants. Pearson’s product moment correlation (r) and multiple regression method was employed to assess the relationship between the proposed variables. Findings of the study demonstrated that social skills are significantly related with both perceived positive usage of smartphone and smartphone addiction. Social expressivity and emotional control emerged as significant predictors for both positive usage of smartphone and smartphone addiction. The findings of the study may have important implications for bringing awareness among the individuals regarding the role of social skills for effective usage of smartphone as well as for future researches in this direction. Keywords: social skill, perceived positive smartphone usage, smartphone addiction, emotion expressivity, emotional control

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