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The Impact of Information and Communication Technology on Interorganizational Coordination: Guidelines from Theory




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Integrating Theory and Practice in Education with Business Games




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A Deliberation Theory-Based Approach to the Management of Usability Guidelines




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Citizen Science and Biomedical Research: Implications for Bioethics Theory and Practice

Certain trends in scientific research have important relevance to bioethics theory and practice. A growing stream of literature relates to increasing transparency and inclusivity of populations (stakeholders) in scientific research, from high volume data collection, synthesis, and analysis to verification and ethical scrutiny. The emergence of this stream of literature has implications for bioethics theory and practice. This paper seeks to make explicit these streams of literature and to relate these to bioethical issues, through consideration of certain extreme examples of scientific research where bioethical engagement is vital. Implications for theory and practice are derived, offering useful insights derived from multidisciplinary theory. Arguably, rapidly developing fields of citizen science such as informing science and others seeking to maximise stakeholder involvement in both research and bioethical engagement have emerged as a response to these types of issues; radically enhanced stakeholder engagement in science may herald a new maximally inclusive and transparent paradigm in bioethics based on lessons gained from exposure to increasingly uncertain ethical contexts of biomedical research.




heo

Acceptance of ERP Systems: The Uses and Gratifications Theory Perspective

Aim/Purpose: This study aims to provide a better understanding of individual acceptance of enterprise resource (ERP) systems. Based on the uses and gratifications theory (UGT) and informing science theory, the study developed and empirically tested a research model to explain the effects of ERP characteristics (specifically, informativeness and enjoyment) on ERP acceptance and use. Background: Individual acceptance of ERP systems is crucial for achieving the benefits associated with ERP systems. Unfortunately, little research has focused on acceptance of ERP systems at the individual level. This study attempts to fill this void. Methodology: A survey questionnaire was distributed to ERP users to collect data to empiri-cally test the research model developed in this study. In addition to demographic and background information question, the survey contained instruments to measure the study variables. Contribution: The empirical results show that UGT provides a sound theoretical framework for explaining users’ gratifications, attitudes, and behavioral intentions toward adopting and using an ERP. These results support the view that subsumes information systems and other fields that endeavor to inform their audience. Findings: Individuals’ perceptions of the informativeness and entertainment of ERP systems demonstrated strong direct effects on attitude toward using and satisfaction with ERP systems. In turn, satisfaction with ERP systems showed a direct significant impact on intention to use an ERP system. Recommendations for Practitioners: Maintaining a favorable environment and designing training workshops that highlight the information and enjoyment aspects of an ERP can boost users’ perceptions of ERP informativeness and enjoyment and, eventually, improve their attitude and satisfaction with an ERP. Recommendation for Researchers: Researchers should test the proposed research model with other types of ERP systems and in different environments to enhance the generalizability of the results to other systems and settings. Impact on Society: The results of is study can be used as a foundation on which to develop plans and design strategies to enhance individual acceptance of ERP systems and realize the benefits associated with these systems. Future Research: Future research should extend the research model by integrating other personal and technology variables to provide further insights into what influences individuals to accept or reject an ERP system.




heo

Cognition to Collaboration: User-Centric Approach and Information Behaviour Theories/Models

Aim/Purpose: The objective of this paper is to review the vast literature of user-centric in-formation science and inform about the emerging themes in information behaviour science. Background: The paradigmatic shift from system-centric to user-centric approach facilitates research on the cognitive and individual information processing. Various information behaviour theories/models emerged. Methodology: Recent information behaviour theories and models are presented. Features, strengths and weaknesses of the models are discussed through the analysis of the information behaviour literature. Contribution: This paper sheds light onto the weaknesses in earlier information behaviour models and stresses (and advocates) the need for research on social information behaviour. Findings: Prominent information behaviour models deal with individual information behaviour. People live in a social world and sort out most of their daily or work problems in groups. However, only seven papers discuss social information behaviour (Scopus search). Recommendations for Practitioners : ICT tools used for inter-organisational sharing should be redesigned for effective information-sharing during disaster/emergency times. Recommendation for Researchers: There are scarce sources on social side of the information behaviour, however, most of the work tasks are carried out in groups/teams. Impact on Society: In dynamic work contexts like disaster management and health care settings, collaborative information-sharing may result in decreasing the losses. Future Research: A fieldwork will be conducted in disaster management context investigating the inter-organisational information-sharing.




heo

Complexity Leadership Theory and the Leaders of Transdisciplinary Science

Aim/Purpose: Given that leadership has been shown to play a key role in knowledge-producing organizations, leaders of transdisciplinary science have received surprisingly little empirical attention. This study addresses the research gap by examining leadership in the context of a new transdisciplinary research organization. Background: Drawing on complexity leadership theory—a framework developed for identifying behaviors that facilitate creativity, learning, and adaptability in complex adaptive systems—this study examines leadership roles and practices that affect the generation of adaptive dynamics in transdisciplinary science. Methodology: The study is based on a longitudinal, qualitative in-depth case study on a newly formed transdisciplinary research center and its leadership team. The data includes ethnographic observations from leadership meetings and interviews with leaders. Contribution: This unique empirical case contributes to the study of transdisciplinary science by shedding light on the actions of academic leaders as they try to support transdisciplinary conversation, learning, and collaboration in a new center. Findings: The analysis shows that the leaders relied on both enabling and administrative leadership practices in a way that made them the focal point of transdisciplinary knowledge integration and thus jeopardized the creation of adaptive dynamics throughout the organization. Recommendations for Practitioners: The study highlights the importance of having knowledge brokers and hybrid scholars in strategic positions at different levels of the transdisciplinary research organization already in its early stages. Recommendation for Researchers: Longitudinal qualitative case studies that rely on different types of data provide rich information on how new leadership conceptualizations are implemented in organizations and the complex ways in which they relate to knowledge creation processes and outcomes. Impact on Society: Transdisciplinary science has the potential to find cures to complex diseases. Understanding leadership in transdisciplinary science can help in maintaining transdisciplinary research activities in the long run and thus make it more impactful. Future Research: The use of leadership roles and practices will be examined at different developmental stages in the transdisciplinary research process.




heo

Training Generalists in Higher Education: Its Theoretical Basis and Prospects

Aim/Purpose: Absence of new scientific approaches and specialists (generalists), who professionally obtain such approaches, is one of the main reasons for an ineffective solution of complex multifactor problems of the modern society. Background: The article briefly describes the concept of systems transdisciplinary integration of knowledge of different scientific disciplines. Also, it shows an opportunity to use this concept education of generalists in higher education. Methodology: The article highlights the idea of gestalt of knowledge, which is based on systems transdisciplinary model of spatial unit of order. It describes the basis of gestalt-of-the-one and gestalt-of-the-whole. Also, it explains the differences and practical capabilities of holist generalists and unicentrist generalists. Contribution: Loss of identificational attributes can take place during the process of integration of knowledge of different scientific disciplines. The article shows how to avoid this complication within a systems transdisciplinary approach. Findings: Each type of fundamental knowledge has its own carriers, such as scientists and specialists. Therefore, direct interaction of people-carriers of fundamental knowledge has limited potential. Presently, a more practical importance is the interaction between scientists and specialists within the zones of hybridization of fundamental knowledge. Hybridization is the process of systematization of knowledge within specialized systems transdisciplinary models of unit of order. A specialist generalist’s professional work is to organize scientific research, systemise knowledge of different scientific disciplines, make necessary conclusions, and suggest optimal solution for complex multifactor problems. Therefore, generalists should be considered as an important move towards the solution of complex multifactor problems of modern society. Recommendation for Researchers: A new scientific approach is a way of widening scientific worldview. A new approach in inorganic chemistry made it possible to create the Mendeleev periodic table of elements. Owing to this table, researchers were able to learn the characteristics and attributes of chemical elements, which can be found in nature. Also, models of systems transdisciplinary approach allow the discovery of new elements and relations of complex multifactor problems. Its absence would, however, hinder the research and the problem description. Future Research: The article justifies that preparation of generalists in higher education is one of the main peculiarities of universities of the third generation. Therefore, it might be desirable for organizers of higher education and university leaders to begin speculations regarding this quest, develop educational programs for generalists, and search for optimal forms and methods of solution.




heo

Why People Perceive Messages Differently: The Theory of Cognitive Mapping

Aim/Purpose: The paper introduces new concepts including cognitive mapping, cognitive message processing, and message resonance. Background: This paper draws upon philosophy, psychology, physiology, communications, and introspection to develop the theory of cognitive mapping. Methodology: Theory development Contribution: The theory offers new ways to conceptualize the informing process. Findings: Cognitive mapping has a far-reaching explanatory power on message resonance. Recommendation for Researchers: The theory of cognitive mapping offers a new conceptualization for those exploring the informing process that is ripe for exploration and theory testing. Future Research: This paper forms a building block toward the development of a fuller model of the informing process.




heo

CEO SEVERANCE AGREEMENTS: A THEORETICAL EXAMINATION AND RESEARCH AGENDA

CEO severance has captured the attention of a wide array of audiences, yet it remains largely unexplored by management scholars. This paper offers a rigorous theoretical examination of CEO severance with the goal of developing a foundation for a systematic research agenda. In particular, we consider if, and how, severance agreements can be effective in serving the interests of both CEOs and shareholders. We argue that severance agreements have potential value as both an executive recruitment and governance tool, but that the way they are conventionally structured undermines the value that shareholders realize from them. The implications of structure have been almost entirely overlooked by scholars, perhaps because the influence of compensation consultants has left little variance in how severance agreements are implemented across firms. We address this gap by theorizing about how severance agreements could be structured to effectively generate value for executives and shareholders. To do this, we introduce a categorization of key dimensions of CEO severance agreements, and consider how each of these dimensions can be structured to facilitate CEO recruiting, while simultaneously mitigating future governance problems. Our propositions offer new opportunities for governance and compensation scholars to link CEO severance agreements to important organizational outcomes.




heo

"WHAT I KNOW NOW THAT I WISH I KNEW THEN": TEACHING THEORY AND THEORY-BUILDING

N/A -- no abstracts in FTEs I believe




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Financial Regulation and Social Welfare: The Critical Contribution of Management Theory

While many studies explain how social science theories shape social reality, few reflect critically on how such theories should shape social reality. Drawing on a new conception of social welfare and focusing on financial regulation, we assess the performative effects of theories on public policy. We delineate how research that focuses narrowly on questions of efficiency and stability reinforces today's technocratic financial regulation that undermines social welfare. As a remedy, we outline how future management research can tackle questions of social justice and thereby promote an inclusive approach to financial regulation that better serves social welfare.




heo

STAKEHOLDER RELATIONSHIPS AND SOCIAL WELFARE: A BEHAVIORAL THEORY OF CONTRIBUTIONS TO JOINT VALUE CREATION

Firms play a crucial role in furthering social welfare through their ability to foster stakeholders' contributions to joint value creation, i.e., value creation that involves a public-good dilemma due to high task and outcome interdependence - leading to what economists have labeled the 'team production problem'. We build on relational models theory to examine how individual stakeholders' contributions to joint value creation are shaped by stakeholders' mental representations of their relationships with the other participants in value creation, and how these mental representations are affected by the perceived behavior of the firm. Stakeholder theory typically contrasts a broadly-defined 'relational' approach to stakeholder management with a 'transactional' approach based on the price mechanism - and has argued that the former is more likely to contribute to social welfare than the latter. Our theory supports this prediction for joint value creation, but also implies that the dichotomy on which it is based is too coarse-grained: there are three distinct ways to trigger higher contributions to joint value creation than through a 'transactional' approach. Our theory also helps explain the tendency for firms and their stakeholders to converge on 'transactional' relationships, despite their relative inefficiency in the context of joint value creation.




heo

CATEGORY SPANNING, EVALUATION, AND PERFORMANCE: REVISED THEORY AND TEST ON THE CORPORATE LAW MARKET

Studies suggest that category-spanning organizations receive lower evaluation and perform worse than organizations focused on a single category. We propose that (1) these effects are contingent on clients' theory of value and that as clients expect more sophisticated services, they tend to value category spanners more positively and (2) the evaluation of producers mediates the relationship between category spanning and performance. We test our hypotheses using original data on corporate legal services in three markets (London, New York City, and Paris) over the decade 2000-2010. We find that (1) category spanners receive a better evaluation, and more so when their categorical combination is more inclusive and (2) evaluation mediates significantly the relationship between category spanning and performance. This study enriches our understanding of how audiences apprehend a whole market category system and why organizations span categories.




heo

Programming-based formal languages and automata theory: design, implement, validate, and prove

This rather difficult read introduces the programming language FSM and the programming platform DrRacket. The author asserts that it is a convenient platform to design and prove an automata-based software




heo

Mathematical theory of finite elements

Mathematical theory of finite elements is a comprehensive and rigorous exploration of the mathematical foundations of finite element methods (FEMs). The book focuses on two central topics: the concept of discrete stability, and the theory of conforming elements that




heo

Why academics under-share research data: a social relational theory from JASIST

As an academic, I have cheered for and welcomed the open access (OA) mandates that, slowly but steadily, have been accepted in one way or another throughout academia. It is now often accepted that public funds means public




heo

Theory Parts - now in stock



Theory Parts is a subsidiary of the well-known BMX brand Merritt and brings solid parts for great prices, especially for beginners and is now available.




heo

MUSE talk: "Biodiversity from space: old theories, new frontiers"

On December 2 EU BON partner Duccio Rocchini, the Edmund Mach Foundation, gave a talk "Biodiversity from space: old theories, new frontiers" at MUSE, who recently joined the list of EU BON associated partners. The talk was aimed at explaining how to protect the Earth's biodiversity through the use of images from space.
 

Introduction from the talk; Credit: Duccio Rocchini
 
Satellite images, space station, drones: does this have to do with biodiversity? Duccio Rocchini, researcher at the Department of Molecular Ecology and Biodiversity of the Edmund Mach Foundation explain how biodiversity can benefit from it. In his research Rocchini tries to understand how to monitor biodiversity and its changes in space and time, through the use of satellite images. Such images may in fact help to identify spots in biodiversity and provide basic data for developing models of distribution of species at risk.




heo

Trowel Talk: Trickle Down Theory

Back in the 1980s, the term “Trickle Down Economics” was coined to describe a theory that if we gave incentives to business owners, they will in turn invest and expand their operations, thereby creating new jobs and greater opportunity for all. Economists and politicians are still debating if the policies of the ’80s helped or hurt the country.




heo

The History and Origins of the Kalam Theology of the Asharis and Maturidis




heo

Sheoga Hardwood Flooring Joins NWFA/NOFMA Wood Flooring Program

Sheoga Hardwood Flooring is the twenty-fifth member of the NWFA/NOFMA certification program.




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Trapped Mobility: a theoretical framework and literature review focusing on displaced youth at the borders between the Global South and Global North.

Children's Geographies; 02/01/2022
(AN 154441555); ISSN: 14733285
Academic Search Premier






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Factors Influencing the Translation of Evidence Into Clinical Practice for Hospital Allied Health Professionals in Terms of the Domains of Behaviour Change Theory: A Systematic Review

Evaluation &the Health Professions, Ahead of Print. This systematic review provides an overview of the unique challenges allied health professions face in the translation and implementation of evidence into practice, which remain relatively under reported and uninformed by a theoretical basis of behaviour change. MEDLINE, EMBASE, CINAHL and Scopus databases from 2010 to 2022 were […]

The post Factors Influencing the Translation of Evidence Into Clinical Practice for Hospital Allied Health Professionals in Terms of the Domains of Behaviour Change Theory: A Systematic Review was curated by information for practice.



  • Meta-analyses - Systematic Reviews


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Conspiracy Theories: Groups, Ideology, and Status as Three Distinct Bases for Expressions in Society

Current Directions in Psychological Science, Ahead of Print. Conspiracy theories have been treated mostly as a homogeneous phenomenon in empirical research. However, to fully understand their causes and consequences, a multifaceted approach to conspiracy theories would be useful. Here, we propose an organizational framework with three facets (groups, ideology, and status) to conceptualize conspiracy theories. […]

The post Conspiracy Theories: Groups, Ideology, and Status as Three Distinct Bases for Expressions in Society was curated by information for practice.



  • Journal Article Abstracts

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Using Legitimation Code Theory to explore knowledge building in English medium higher education teaching: methodological challenges and innovations

Volume 29, Issue 7, October 2024. Read the full article ›

The post Using Legitimation Code Theory to explore knowledge building in English medium higher education teaching: methodological challenges and innovations was curated by information for practice.



  • Journal Article Abstracts

heo

Theo Von: Return of the Rat

IU Auditorium
Wednesday, November 13, 2024, 7:30pm

Theo Von grew up in the stray animal belt of southern Louisiana. He was a child there and became an adult slowly there. Now, he's bringing a night of standup to the IU Auditorium stage this fall.



He can be seen and heard weekly on his widely popular podcasts that garner millions of listens and views a month This Past Weekend and King of the Sting.



Theo’s new comedy special Regular People was filmed at the historic Ryman Auditorium in Nashville, Tennessee and is now streaming on Netflix.



In the Spring of 2020 Theo completed his two year Dark Arts Tour, which took him across America, Australia, and Europe, and another country. He’s currently on the road with his Return of the Rat Tour.



If you want to know how Theo is doing he is probably doing the best he can, which varies.



He currently resides in Nashville and Los Angeles.

Ticket Web Linkam.ticketmaster.com…
Communities: Bedford, Bloomington, Brown County, Columbus, Franklin, French Lick/West Baden, Greencastle, Greene County, Greensburg, Greenwood, Indianapolis, Kokomo, Martinsville, Seymour, Spencer, Statewide, Terre Haute
More infowww.iuauditorium.com…



  • 2024/11/13 (Wed)

heo

November Monthly Luncheon

Event date: November 14, 2024
Event Time: 11:30 AM - 01:00 PM
Location:
Jessie Turner Center
15556 Summit Ave
Fontana, CA 92335
Description:
Join the Fontana Chamber of Commerce for the monthly luncheon.




heo

Lean Start-Up in Settings of Impoverishment: The Implications of the Context for Theory




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Incheon’s Ganghwa County Declares ‘Danger Zone,’ Bans Anti-Pyongyang Leafleting

[Inter-Korea] :
Incheon’s Ganghwa County, near the inter-Korean border, has designated itself a “danger zone” effective Friday and issued an administrative order banning the dissemination of anti-Pyongyang propaganda leaflets north of the border. According to county officials on Thursday, the decision stems from ...

[more...]




heo

Forensic Service: Battery Pack May Have Caused Incheon EV Fire

[Science] :
Forensic authorities say last month’s electric vehicle fire in Incheon may have started with a battery pack under the car. The Incheon Metropolitan Police said the National Forensic Service delivered the assessment Friday, saying the battery pack may have caught fire and caused the car to burst into ...

[more...]




heo

Heavy Rains Reported in Eastern Gangwon, Central Chungcheong, Southern Regions

[Science] :
Heavy rains are being reported in the eastern parts of Gangwon, as well as the central Chungcheong provinces and southern regions on Saturday, as heavy rain alerts remain in place for most of the nation. According to the weather agency, a deluge of 30 to 50 millimeters per hour is being observed in the ...

[more...]




heo

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds

This study presents the first theoretical predictions of the phase transitions, elastic properties, and thermal behavior of AuMTe2 (M = Ga, In) chalcopyrite compounds. Using density functional theory and the quasi-harmonic Debye model, key mechanical and thermodynamic properties are analyzed, offering insights valuable for future experimental validation.




heo

Signal-to-noise and spatial resolution in in-line imaging. 1. Basic theory, numerical simulations and planar experimental images

Signal-to-noise ratio and spatial resolution are quantitatively analysed in the context of in-line (propagation based) X-ray phase-contrast imaging. It is known that free-space propagation of a coherent X-ray beam from the imaged object to the detector plane, followed by phase retrieval in accordance with Paganin's method, can increase the signal-to-noise in the resultant images without deteriorating the spatial resolution. This results in violation of the noise-resolution uncertainty principle and demonstrates `unreasonable' effectiveness of the method. On the other hand, when the process of free-space propagation is performed in software, using the detected intensity distribution in the object plane, it cannot reproduce the same effectiveness, due to the amplification of photon shot noise. Here, it is shown that the performance of Paganin's method is determined by just two dimensionless parameters: the Fresnel number and the ratio of the real decrement to the imaginary part of the refractive index of the imaged object. The relevant theoretical analysis is performed first, followed by computer simulations and then by a brief test using experimental images collected at a synchrotron beamline. More extensive experimental tests will be presented in the second part of this paper.




heo

Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy

Accurate analysis of the rich information contained within X-ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time-dependent DFT and many-body perturbation theory calculations increasingly require the use of advanced codes running on high-performance computing (HPC) facilities. Consequently, many researchers who would like to augment their experimental work with such simulations are hampered by the compounding of nontrivial knowledge requirements, specialist training and significant time investment. To this end, we present Web-CONEXS, an intuitive graphical web application for democratizing electronic structure theory simulations. Web-CONEXS generates and submits simulation workflows for theoretical X-ray absorption and X-ray emission spectroscopy to a remote computing cluster. In the present form, Web-CONEXS interfaces with three software packages: ORCA, FDMNES and Quantum ESPRESSO, and an extensive materials database courtesy of the Materials Project API. These software packages have been selected to model diverse materials and properties. Web-CONEXS has been conceived with the novice user in mind; job submission is limited to a subset of simulation parameters. This ensures that much of the simulation complexity is lifted and preliminary theoretical results are generated faster. Web-CONEXS can be leveraged to support beam time proposals and serve as a platform for preliminary analysis of experimental data.




heo

Mol­ecular structure and selective theophylline com­plexation by conformational change of diethyl N,N'-(1,3-phenyl­ene)dicarbamate

The receptor ability of diethyl N,N'-(1,3-phenyl­ene)dicarbamate (1) to form host–guest com­plexes with theophylline (TEO) and caffeine (CAF) by mechanochemistry was evaluated. The formation of the 1–TEO com­plex (C12H16N2O4·C7H8N4O2) was preferred and involves the conformational change of one of the ethyl carbamate groups of 1 from the endo conformation to the exo conformation to allow the formation of inter­molecular inter­actions. The formation of an N—H⋯O=C hydrogen bond between 1 and TEO triggers the conformational change of 1. CAF mol­ecules are unable to form an N—H⋯O=C hydrogen bond with 1, making the conformational change and, therefore, the formation of the com­plex impossible. Conformational change and selective binding were monitored by IR spectroscopy, solid-state 13C nuclear magnetic resonance and single-crystal X-ray diffraction. The 1–TEO com­plex was characterized by IR spectroscopy, solid-state 13C nuclear magnetic resonance, powder X-ray diffraction and single-crystal X-ray diffraction.




heo

High-accuracy measurement, advanced theory and analysis of the evolution of satellite transitions in manganese Kα using XR-HERFD

Here, the novel technique of extended-range high-energy-resolution fluorescence detection (XR-HERFD) has successfully observed the n = 2 satellite in manganese to a high accuracy. The significance of the satellite signature presented is many hundreds of standard errors and well beyond typical discovery levels of three to six standard errors. This satellite is a sensitive indicator for all manganese-containing materials in condensed matter. The uncertainty in the measurements has been defined, which clearly observes multiple peaks and structure indicative of complex physical quantum-mechanical processes. Theoretical calculations of energy eigenvalues, shake-off probability and Auger rates are also presented, which explain the origin of the satellite from physical n = 2 shake-off processes. The evolution in the intensity of this satellite is measured relative to the full Kα spectrum of manganese to investigate satellite structure, and therefore many-body processes, as a function of incident energy. Results demonstrate that the many-body reduction factor S02 should not be modelled with a constant value as is currently done. This work makes a significant contribution to the challenge of understanding many-body processes and interpreting HERFD or resonant inelastic X-ray scattering spectra in a quantitative manner.




heo

Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, inter­action energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)eth­yl]-5,5-di­phenyl­imidazolidine

In the title mol­ecule, C21H23N3O3, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the chair conformation. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds form helical chains of mol­ecules extending parallel to the c axis that are connected by C—H⋯π(ring) inter­actions. A Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from H⋯H (55.2%), H⋯C/C⋯H (22.6%) and H⋯O/O⋯H (20.5%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 236.78 Å3 and 12.71%, respectively. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the nearly equal electrostatic and dispersion energy contributions. The DFT-optimized mol­ecular structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state. Moreover, the HOMO–LUMO behaviour was elucidated to determine the energy gap.




heo

Synthesis, crystal structure and anti­cancer activity of the complex chlorido­(η2-ethyl­ene)(quinolin-8-olato-κ2N,O)platinum(II) by experimental and theoretical methods

The complex [Pt(C9H6NO)Cl(C2H4)], (I), was synthesized and structurally characterized by ESI mass spectrometry, IR, NMR spectroscopy, DFT calculations and X-ray diffraction. The results showed that the deprotonated 8-hy­droxy­quinoline (C9H6NO) coordinates with the PtII atom via the N and O atoms while the ethyl­ene coordinates in the η2 manner and in the trans position compared to the coordinating N atom. The crystal packing is characterized by C—H⋯O, C—H⋯π, Cl⋯π and Pt⋯π inter­actions. Complex (I) showed high selective activity against Lu-1 and Hep-G2 cell lines with IC50 values of 0.8 and 0.4 µM, respectively, 54 and 33-fold more active than cisplatin. In particular, complex (I) is about 10 times less toxic to normal cells (HEK-293) than cancer cells Lu-1 and Hep-G2. Furthermore, the reaction of complex (I) with guanine at the N7 position was proposed and investigated using the DFT method. The results indicated that replacement of the ethyl­ene ligand with guanine is thermodynamically more favorable than the Cl ligand and that the reaction occurs via two consecutive steps, namely the replacement of ethyl­ene with H2O and the water with the guanine mol­ecule.




heo

DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra

This article presents a Python-based program, DFT2FEFFIT, to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory structure models against experimental EXAFS spectra. To showcase its application, Ce-doped fluorapatite [Ca10(PO4)6F2] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software is open source and publicly available.




heo

Marine Mineral Formations in the Arctic Ocean Challenge Existing Geologic Theories

A new study from USGS describes a previously unknown process of marine mineral formation in the Arctic Ocean, driven by frictional heating along tectonic faults rather than by hydrothermal activity. 




heo

AB Enzymes launches VERON RYEO for dough rheology

AB Enzymes has announced the launch of a new product in its range of enzymes for rye applications.




heo

AI takes center stage at ServiceTitan’s annual Pantheon Conference

ServiceTitan unveils new AI-powered solutions to revolutionize the trades industry and equip contractors with powerful tools to run and grow their businesses




heo

ServiceTitan unveils powerful new AI solutions at Pantheon 2024

Contractors and technicians embrace AI to advance skill sets and grow businesses with solutions announced at ServiceTitan’s annual user conference.




heo

Minority Report Reveals Federal Indian Policies Soaked in Critical Race Theory

Is current federal Indian policy responsible for the growing abuse, addiction and suicide rampant among tribal youth on so many reservations?




heo

Outstanding 2024 Shincheonji's Bible Seminar in Asia- The Philippines

Chairman Lee Man-Hee kicked off the '2024 Shincheonji's Bible Seminars by Continent Asia (I)' with a visit to the Philippine International Convention Center.




heo

Shincheonji Bible Seminar in France Lays the Foundation for a Christian Revival in Europe

Shincheonji's Chairman, Man-hee Lee, testified Revelation's Prophecies and Fulfillment to over 7,000 seminar attendees in France, including over 1,000 pastors.