Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique

2014 ◽  
Vol 118 (2) ◽  
pp. 508-516 ◽  
Author(s):  
Yi-Rong Liu ◽  
Hui Wen ◽  
Teng Huang ◽  
Xiao-Xiao Lin ◽  
Yan-Bo Gai ◽  
...  
2016 ◽  
Vol 18 (26) ◽  
pp. 17470-17482 ◽  
Author(s):  
Hui Wen ◽  
Gao-Lei Hou ◽  
Yi-Rong Liu ◽  
Xue-Bin Wang ◽  
Wei Huang

Combining NIPES, theoretical calculations and available IR spectra allows us to identify the minimum energy structures that best fit the experiments.


Author(s):  
John C. Hey ◽  
Emily J. Doyle ◽  
Yuting Chen ◽  
Roy L. Johnston

We present putative global minima for the micro-hydrated sulfite SO 3 2− (H 2 O) N and chlorate ClO 3 − (H 2 O) N systems in the range 3≤ N ≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤ N ≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems. This article is part of the theme issue ‘Modern theoretical chemistry’.


1979 ◽  
Vol 13 (5) ◽  
pp. 609-610
Author(s):  
Allen Hoffman ◽  
Roger Sperling ◽  
John Polasek ◽  
Jerry Bullin

Author(s):  
Ayaz Muhammad Khan ◽  
Amber Jamshaid ◽  
Tayyibah Roohi ◽  
Amna Ramzan

Sustainable Development (SD) is a rich, challenging and thought-provoking construct in social sciences. The main purpose of this paper was to identify and explore the role played by primary school teachers in building up the idea of sustainable development (SD) among students. This paper was intended to identify that how a teacher can successfully execute the concept of SD by influencing students’ minds at the primary level. Quantitative survey technique were utilized for data collection. All the primary school teachers of Lahore division comprised the population of the study. Through multistage sampling technique, 352 primary school teachers were selected as participants of the study. A self-developed SD questionnaire incorporating four major factors (teachers’ awareness, pedagogy, curricular and co-curricular activities) with Cronbach’s alpha value = .93 was used to measure the role of teachers in building the sustainability concept among students at primary level. The results indicated a significant mean score difference among SD scores of teachers, sector wise (private and public). Furthermore, the results also reconnoitered the significant difference (p=.04) between the mean scores of female and male teachers in building up the SD concept in students’ minds.


2018 ◽  
Vol 8 (1) ◽  
pp. 01-07
Author(s):  
Alfred Eboh

Background: The hawking of wares by children has been a serious issue confronting the Nigerian society. Children hawk in some of the most horrible conditions conceivable, where they face a serious risk of injury, chronic illness, kidnapping, rape or death. Objective: The focus of this study was to assess the perceived effects of street hawking on the well-being of children in Anyigba, Dekina Local Government Area of Kogi State. Methods: The population of this study consists of parents of the street hawkers in Anyigba while cross-sectional survey design was used through the purposive sampling technique to choose the sample size of one hundred and sixty-two (162) respondents. The validated structured questionnaire and In-Depth Interviews (IDIs) served as the instruments for the data collection respectively. The hypotheses were tested using Chi-Square at a predetermined 0.05 level of significance. The quantitative data were analysed with the aid of the SPSS (version 20). Results: The results indicated among others that street hawking had significant social implications and physical consequences on children's moral behaviour as well as health status in the study area. Conclusion: The study, therefore, concluded that the government of Kogi State should carry out an enlightenment campaign through the media and religious institutions on the negative consequences of street hawking are recommended as panacea. Also, the child right act instrument and its implementation should be strengthened in order to curb street hawking in the study area.


2017 ◽  
Vol 4 (1) ◽  
pp. 436-441
Author(s):  
Saba Haider ◽  
Noman Ul Haq ◽  
Sohail Riaz ◽  
Aqeel Nasim ◽  
Muhammad Saood ◽  
...  

Objective: This study aimed to assess the knowledge and awareness regarding cervical cancer and its prevention among nurses working in different hospitals of Quetta, Pakistan. Methodology: The cross sectional, descriptive study was conducted by using structured questionnaire in different hospitals of Quetta from January to September 2016. Convenient sampling technique was applied by targeting all the nurses working in different hospitals of Quetta city. Study questionnaire was developed and tested for validity and reliability. Descriptive and inferential statistics (Mann Whitney U test and Kruskal Wallis tests, p<0.05) were used to assess the significance among study variables and were performed by using IBM SPSS v.20. Results: Out of 415 distributed questionnaires 324 were returned (response rate of 78%). The mean Age of respondents was 28.18 ±9.5 years. Majority (n=127, 43.3%) of participants were interns and had no or less than one year of experience (n=128, 43.7%) with negative family history of any cancer (n=275, 93.9%). Mean knowledge score was 18.52±4.84with majority (n=258, 88.1%) had adequate knowledge regarding cervical cancer. Respondent sage, current area of practice, qualification, Institute of degree and past family history were contributing factors (p > 0.05) in adequate knowledge in this study. The results also reviled that not only 68.3% (n=200) and 65.5% (n=192) respondents knew that cervical cancer is vaccine preventable and availability of the vaccine for it. Conclusions: Nurses working in different hospitals of Quetta city had better understanding of the disease cervical cancer and its prevention. Yet many of the respondent are not aware of it vaccine and its availability.


2020 ◽  
Vol 28 (1) ◽  
pp. 35-50
Author(s):  
Dewi Kusuma Wardani ◽  
Ratih Ranika Putri Utami

This study aims to determine the effect of transparency in financial management of village funds and community empowerment on community welfare in Sidoharjo Village, Tepus District, Gunungkidul Regency. This research method uses quantitative descriptive methods and primary data using questionnaires. This study took a sample of residents who were divided into 11 hamlets in Sidoharjo Village, Tepus District, Gunung kidul Regency. The sampling technique is stratified random sampling. Data collection is done by distributing questionnaires directly to people’s homes, attending social gatherings and routine meetings held by community members. It aims to obtain more data from respondents directly. The number of questionnaires processed was 120 questionnaires. Data were analyzed using multiple linear regression analysis. The results of this study indicate that community empowerment has a positive effect on the welfare of the people of Sidoharjo Village, Tepus District, Gunungkidul Regency, while transparency in financial management of village funds does not affect the welfare of the community in Sidoharjo Village, Tepus District, Gunungkidul Regency.


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