Showing papers by "Anubhav Jain published in 2013"

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Abstract: Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ‘‘rapid-prototyping’’ of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design. © 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Knowledge management practices in a public sector organisation: the role of leaders' cognitive styles

Abstract: Purpose – The purpose of this paper is to investigate the impact of the cognitive styles of leaders on knowledge management practices in a public sector organisation in India.Design/methodology/approach – The data were gathered from 210 middle and senior managers who were employed in different projects across the country. Self‐reported questionnaires were administered to collect the data on the cognitive styles of leaders and knowledge management practices.Findings – The results of exploratory factor analysis showed three significant factors of cognitive styles – i.e. radical, innovative‐collaborator, and adaptor. The knowledge management questionnaire had five dimensions – i.e. KM process, KM leadership, KM culture, KM technology, and KM measurement. The results of regression analysis showed a negative impact of the radical and innovative‐collaborator styles, while the adaptor style had a positive impact on knowledge management practices.Research limitations/implications – This study was conducted in a l...

Perceived organizational support as a moderator in the relationship between organisational stressors and organizational citizenship behaviors

Abstract: Purpose – The purpose of this paper is to identify the impact of organizational stressors on organizational citizenship behaviour (OCB) and how perceived organizational support (POS) will moderate in the relationship between stressors and citizenship behavior.Design/methodology/approach – The sample for this research involves operators from call center organizations located around the national capital of India. A questionnaire survey was carried out involving 402 operator level employees from five different organizations.Findings – The results highlight a significant negative relationship between organizational stressors and OCB, a significant positive relationship between POS and OCB, and confirmation that POS moderates in the relationship between organizational stressors and OCB.Research limitations/implications – This research has been carried out in an emerging economy and in a sector which is seen as an attractive area of work. However, as this study is limited to the BPO sector in India, these resul...

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Abstract: Finding new polyanionic Li-ion battery cathodes with higher capacities than LiFePO4 is currently a major target of battery research. One approach toward this goal is to develop materials capable of exchanging more than one Li atom per transition metal. However, constraints on operating voltage due to organic electrolyte stability as well as cathode structural stability have made this target difficult to reach. More specifically, it is very challenging to develop a phosphate-based cathode in which a single element provides +2 to +4 redox activity in a reasonable voltage window: Either the voltage for the +2/+3 couple is too low (e.g., V) or the voltage for the +3/+4 couple is too high (e.g., Fe). This makes several appealing structural frameworks such as tavorites difficult to use as practical two-electron systems. Here, we propose a voltage design strategy based on the mixing of different transition metals in crystal structures known to be able to accommodate lithium in insertion and delithiation. By mixing a metal active on the +2/+3 couple (e.g., Fe) with an element active on the +3/+5 or +3/+6 couples (e.g., V or Mo), we show that high-capacity multielectron cathodes can be designed in an adequate voltage window. We illustrate our mixing strategy on LiMP2O7 pyrophosphates as well as LiMPO4(OH) and LiM(PO4)F tavorites, and we use density functional theory (DFT) computations to evaluate the theoretical capacity, voltage profile, and stability of the compounds proposed by our design rules. From this analysis, we identify several new compounds of potential interest as cathode materials.

Performance of genetic algorithms in search for water splitting perovskites

Abstract: We examine the performance of genetic algorithms (GAs) in uncovering solar water light splitters over a space of almost 19,000 perovskite materials. The entire search space was previously calculated using density functional theory to determine solutions that fulfill constraints on stability, band gap, and band edge position. Here, we test over 2500 unique GA implementations in finding these solutions to determine whether GA can avoid the need for brute force search, and thereby enable larger chemical spaces to be screened within a given computational budget. We find that the best GAs tested offer almost a 6 times efficiency gain over random search, and are comparable to the performance of a search based on informed chemical rules. In addition, the GA is almost 10 times as efficient as random search in finding half the solutions within the search space. By employing chemical rules, the performance of the GA can be further improved to approximately 12–17 better than random search. We discuss the effect of population size, selection function, crossover function, mutation rate, fitness function, and elitism on the final result, finding that selection function and elitism are especially important to GA performance. In addition, we determine that parameters that perform well in finding solar water splitters can also be applied to discovering transparent photocorrosion shields. Our results indicate that coupling GAs to high-throughput density functional calculations presents a promising method to rapidly search large chemical spaces for technological materials.

Stress, health and well-being:the mediating role of employee and organizational commitment

Abstract: This study investigates the mediating impact of organizational commitment on the relationship between organizational stressors and employee health and well-being. Data were collected from 401 operator level employees working in business process outsourcing organizations (BPOs) based in New Delhi, India. In this research several dimensions from ASSET, which is an organizational stress screening tool, were used to measure employee perceptions of stressors, their commitment to the organization, their perception of the organization’s commitment to them, and their health and well-being. Data were analyzed using structural equation modeling on AMOS software. Results of the mediation analysis highlight both employee commitment to their organization and their perceptions of the organization’s commitment to them mediate the impact of stressors on physical health and psychological well-being. All indices of the model fit were found to be above standard norms. Implications are discussed with the view to improving standards of health and well-being within the call center industry, which is a sector that has reported higher turnover rates and poor working conditions among its employees internationally.

Page Ranking Algorithms in Web Mining, Limitations of Existing Methods and a New Method for Indexing Web Pages

Abstract: As the web is growing very rapidly, the users get easily lost in the rich hyper structure. The primary goal of search engines is to provide relevant information to the users to cater to their needs. Therefore, finding the content of the Web and retrieving the users' interests and needs have become increasingly important. The different algorithms used for link analysis like Page Rank (PR), Weighted Page Rank (WPR), Hyperlink-Induced Topic Search (HITS) and CLEVER algorithms are discussed and compared in this paper. The aim of this research is to discover an efficient and better system for mining the web topology to identify authoritative web pages.

Improved Capacity Retention for LiVO2 by Cr Substitution

Abstract: We present a layered Li-intercalation oxide that operates on the V3+/V4+ redox couple. The stabilization effect of adding a +3 element into the layered LiVO2 has been studied by first principles calculations. We identified Cr substitution into LiVO2 to be promising for stabilizing a layered material based on the V redox couple. Layered LiCrxV1-xO2 (x = 0.1, 0.2, 0.4, 0.5) has been synthesized and tested electrochemically. The improved capacity retention confirms that the structural stability of delithiated LiVO2 is improved by Cr doping.

Mixed phosphate-diphosphate electrode materials and methods of manufacturing same

Abstract: This invention relates generally to electrode materials, electrochemical cells employing such materials, and methods of synthesizing such materials. The electrode materials have a crystal structure with a high ratio of Li to metal M, which is found to improve capacity by enabling the transfer of a greater amount of lithium per metal, and which is also found to improve stability by retaining a sufficient amount of lithium after charging. Furthermore, synthesis techniques are presented which result in improved charge and discharge capacities and reduced particle sizes of the electrode materials.

Leader effectiveness in emerging markets: an empirical study of the managers in India

Abstract: Purpose – The purpose of this paper is to respond to call for the greater study of emotional intelligence (EI) and leader effectiveness as well as the potential role of EI as a moderating variable in non-Western countries. Design/methodology/approach – The paper surveyed 352 managers in India in order to examine the relationship between EI and tolerance of ambiguity (TOA), respectively, and leader effectiveness as well as the potential moderating effects of EI on the relationship between TOA and leader effectiveness. Findings – The paper found that both EI and TOA were significantly related to leader effectiveness. Additionally, EI significantly and positively moderated the relationship between TOA and leader effectiveness. Research limitations/implications – This study was composed of a single survey of a relatively small number of managers in one region of India. Also, while the paper controlled for some demographic variables, other factors, such as cognitive ability, which may have influenced the relat...

Designing Multielectron Lithium‐Ion Phosphate Cathodes by Mixing Transition Metals.

Abstract: Ab initio computations in the DFT framework for mixtures of different transition metal oxides capable of acting as electrode material for lithium batteries are presented.