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Estimation Of Heart Rate Variability Measures Using Apple Watch And Evaluating Their Accuracy, Ahmad Turki, Kan Ding, Rong Zhang, Ming Li, Kathleen Bell, Khosrow Behbehani Jul 2021

Estimation Of Heart Rate Variability Measures Using Apple Watch And Evaluating Their Accuracy, Ahmad Turki, Kan Ding, Rong Zhang, Ming Li, Kathleen Bell, Khosrow Behbehani

Association of Computing Machinery Open Access Agreement Publications-Archive

In a pandemic crisis such as the one that the world has been experiencing since January 2020, utilizing remote mobile health monitoring can help monitor the cardiac health of healthy individuals as well as chronically ill patients. Apple Watch is a fitness tracker that measures heart rate and can facilitate this need due to its availability worldwide and relative affordability. Hence, it has the potential of being useful in assessing and monitoring one’s cardiac health. This paper reports the preliminary results from an ongoing study aimed at assessing the accuracy of the Apple Watch in measuring heart rate variability. To …


Viiis: A Vocational Intelligent Interactive Immersive Storytelling Framework To Support Task Performance, Sanika Doolani, Callen Wessels, Fillia Makedon Jul 2021

Viiis: A Vocational Intelligent Interactive Immersive Storytelling Framework To Support Task Performance, Sanika Doolani, Callen Wessels, Fillia Makedon

Association of Computing Machinery Open Access Agreement Publications-Archive

This paper presents a framework for developing Intelligent, Interactive, and Immersive Storytelling systems for vocational training by improving task performance. We present a systematic framework that can be used to personalize training for a worker in a factory environment. We also present a system implementation that builds upon the vIIIS framework and also describes the design decisions made throughout the system. In this paper, we focus on improving a user’s episodic and working memory by employing picture sequence and object sorting tasks taken from the NIH toolbox and presenting an intelligent Augmented Reality system. A major advantage of using an …


Automated System To Measure Tandem Gait To Assess Executive Functions In Children, Mohammad Zaki Zahed, Ramesh Babu Ashwin, Ashish Jaiswal, Maria Kyrarini, Morris Bell, Fillia Makedon Jul 2021

Automated System To Measure Tandem Gait To Assess Executive Functions In Children, Mohammad Zaki Zahed, Ramesh Babu Ashwin, Ashish Jaiswal, Maria Kyrarini, Morris Bell, Fillia Makedon

Association of Computing Machinery Open Access Agreement Publications-Archive

As mobile technologies have become ubiquitous in recent years, computer-based cognitive tests have become more popular and efficient. In this work, we focus on assessing motor function in children by analyzing their gait movements. Although there has been a lot of research on designing automated assessment systems for gait analysis, most of these efforts use obtrusive wearable sensors for measuring body movements. We have devised a computer visionbased assessment system that only requires a camera which makes it easier to employ in school or home environments. A dataset has been created with 27 children performing the test. Furthermore, in order …


Accelerating Human-Agent Collaborative Reinforcement Learning, Fotios Lygerakis, Maria Dagioglou, Vangelis Karkaletsis Jul 2021

Accelerating Human-Agent Collaborative Reinforcement Learning, Fotios Lygerakis, Maria Dagioglou, Vangelis Karkaletsis

Association of Computing Machinery Open Access Agreement Publications-Archive

In domains such as Human-Robot Collaboration artificial agents must be able to support mutual adaptation and learning. Towards this direction, we use a discrete Soft Actor-Critic agent on a realtime collaborative game with humans. We examine how different allocations of on-line and off-line gradient updates impact the game performance and the total training time. Our results suggest that early allocation of a high number of off-line g/u can accelerate learning while shortening training duration.


Z-Fuzzer: Device-Agnostic Fuzzing Of Zigbee Protocol Implementation, Mengfei Ren, Xiaolei Ren, Huadong Feng, Jiang Ming, Yu Lei Jul 2021

Z-Fuzzer: Device-Agnostic Fuzzing Of Zigbee Protocol Implementation, Mengfei Ren, Xiaolei Ren, Huadong Feng, Jiang Ming, Yu Lei

Association of Computing Machinery Open Access Agreement Publications-Archive

With the proliferation of the Internet of Things (IoT) devices, Zigbee is widely adopted as a resource-efficient wireless protocol. Recently, severe vulnerabilities in Zigbee protocol implementations have compromised IoT devices from different manufacturers. It becomes imperative to perform security testing on Zigbee protocol implementations. However, it is not a trivial task to apply the existing vulnerability detection techniques such as fuzzing to Zigbee protocol implementations. In particular, it remains a significant obstacle to deal with low-level hardware events. Many existing protocol fuzzing tools lack a proper execution environment for the Zigbee protocol, which communicates via a radio channel instead of …


End-User Framework For Robot Control, Kaustubh Rajpathak, Krishna Chaitanya Kodur, Maria Kyrarini, Fillia Makedon Jul 2021

End-User Framework For Robot Control, Kaustubh Rajpathak, Krishna Chaitanya Kodur, Maria Kyrarini, Fillia Makedon

Association of Computing Machinery Open Access Agreement Publications-Archive

This paper showcases a developed end-user framework for a humanrobot collaborative system for common tasks, such as pick and place. The system is designed for semi-automated pick and place tasks as well as manual operation making it flexible for multiple use-case scenarios. The goal of the system is to make the robot multi-functional, easy to use with a graphical user interface and to perform common tasks with the help of a human teammate. Integration with object recognition neural network (YoloV3) and an RGB-Depth camera helps automate pick and place tasks with a wide variety of objects.


A Pipeline For Hand 2-D Keypoint Localization Using Unpaired Image To Image Translation, Farnaz Farahanipad, Mohammad Rezaei, Alex Dilhoff, Farhad Kamangar, Vassilis Athitos Jul 2021

A Pipeline For Hand 2-D Keypoint Localization Using Unpaired Image To Image Translation, Farnaz Farahanipad, Mohammad Rezaei, Alex Dilhoff, Farhad Kamangar, Vassilis Athitos

Association of Computing Machinery Open Access Agreement Publications-Archive

Hand pose estimation is getting a lot of attention in many areas such as Human-Computer Interaction and Sign Language Recognition. A fundamental step to accurately estimate the hand pose involves detecting and localizing fingertips in an image. Despite the progress of 2-D hand pose estimation in recent studies, accurate and robust detection and localization of fingertips still remains a challenging task due to low resolution of a fingertip in images and varying lightning condition. Inspired by the progress of the Generative Adversarial Network (GAN) and image-style transfer, we propose a two-stage pipeline to accurately localize the fingertip position even in …


Lirs2: An Improved Lirs Replacement Algorithm, Chen Zhong, Xingsheng Zhao, Song Jiang Jul 2021

Lirs2: An Improved Lirs Replacement Algorithm, Chen Zhong, Xingsheng Zhao, Song Jiang

Association of Computing Machinery Open Access Agreement Publications-Archive

A block replacement algorithm keeps receiving attention on improvement of its hit ratio. Many replacement algorithms have been proposed, among which LIRS stands out with its consistently higher hit ratio across various workloads with low time and space overheads. However, there are still access patterns where LIRS produces sub-optimal hit ratio and has room for further improvement. In this paper, we replace the locality measure used by LIRS, the reuse distance, with a more stable and thus more reliable measure, to predict future access time. The new measure is the sum of a block’s two recent consecutive reuse distances. It …


2021-07-01_Michigandaily_Covidmap, Michigan Department Of Health & Human Services Jul 2021

2021-07-01_Michigandaily_Covidmap, Michigan Department Of Health & Human Services

Daily Michigan COVID-19 Update

The "WHERE WE STAND WITH COVID-19" map was obtained from Michigan's main COVID-19 page: https://www.michigan.gov/coronavirus. Data was compiled by the Michigan Department of Health and Human Services (MDHHS). The information was updated daily at 3p.m., Monday - Saturday.

The State of Michigan is working around the clock to test and treat COVID-19 patients. Below is the most recent data healthcare experts across the state have compiled.

The image contained a map, indicating total cases by county, and also provides statistics on Total Confirmed Cases, Total COVID-19 Deaths, Daily Confirmed Cases, and Daily COVID-19 Deaths. There …


Impact Of Covid-19 On Motor Vehicle Injuries And Fatalities In Older Adults In Ontario, Canada, Mark J. Rapoport, Justin N. Chee, Nadia Aljenabi, Patrick A. Byrne, Gary Naglie, Frances Ilari, Yoassry Elzohairy, Evelyn Vingilis, Benoit H. Mulsant Jul 2021

Impact Of Covid-19 On Motor Vehicle Injuries And Fatalities In Older Adults In Ontario, Canada, Mark J. Rapoport, Justin N. Chee, Nadia Aljenabi, Patrick A. Byrne, Gary Naglie, Frances Ilari, Yoassry Elzohairy, Evelyn Vingilis, Benoit H. Mulsant

Paediatrics Publications

Background: Older adults constitute the group most vulnerable to COVID-19 mortality. As a result, in North America and elsewhere, older adults have been strongly advised to shelter in place. Older adults also represent the fastest growing segment of licensed drivers. Objective: We examined the change in injuries and fatalities sustained by younger and older drivers and pedestrians during the first month of the COVID-19 pandemic. We hypothesized that adults ages 80 years and over would have a proportionally larger reduction than the other drivers and pedestrians. Methods: Using a cohort design, we compared the proportion of drivers and pedestrians involved …


Analyzing The Impact Of Social Capital On Us Based Kickstarter Projects Outcome, Joseph Ochieng Onginjo, Dong Mei Zhou, Tesema Fiseha Berhanu, Sime Welde Gebrile Belihu Jul 2021

Analyzing The Impact Of Social Capital On Us Based Kickstarter Projects Outcome, Joseph Ochieng Onginjo, Dong Mei Zhou, Tesema Fiseha Berhanu, Sime Welde Gebrile Belihu

College of Business and Economics

The essence of this paper is to analyse the ripple effects caused from the intertwining and complex relationship between the relational and structural dimensions of social capital on the US based Kick starter projects’ outcomes. This will be measured based on real time data collected from the Kick starter. com in form of 1157 projects organised in the structure of the number of backers, amount of time taken to fund the projects and the converted amount pledged towards the projects, as classified according to various project categories and geographical locations. This research applies qualitative and quantitative statistical analysis methods as …


Safety Of Vulnerable Road Users (Vru's) In Light-Rail Transit (Lrt) Environment, Samir Ahmed, Rifat Bulut Jul 2021

Safety Of Vulnerable Road Users (Vru's) In Light-Rail Transit (Lrt) Environment, Samir Ahmed, Rifat Bulut

Data

Light-rail transit (LRT), which includes modern streetcars, trolleys, and heritage trolleys, is one of the fastest growing modes of public transportation in the United States. To reduce the cost and complexity of construction, most LRT systems have their tracks placed on city streets, in medians, or in separate at-grade rights-of-way with at-grade crossings. Operating light-rail vehicles (LRVs) along these alignments introduces new conflicts and increases the risk of collisions with vulnerable road users (VRUs) including pedestrians, bicyclists, and electric scooter riders. This study has two main objectives: (1) to review and evaluate the existing body of knowledge and the state …


Merged Nces Academic Library Survey 1996 - 2018, Starr Hoffman Phd, Samantha Godbey Jul 2021

Merged Nces Academic Library Survey 1996 - 2018, Starr Hoffman Phd, Samantha Godbey

Library Faculty Datasets

This data set consists of data on academic libraries in the United States from 1996-2018. Multiple data sources from the National Center for Education Statistics (NCES) were merged, as detailed in the comments below.

See also: https://digitalscholarship.unlv.edu/lib_datasets/1/.


Empowering Pandemic Narratives: Transitioning From In-Person To Virtual Blog Training, Alexandra Pirkle, Krystal Schenk Jul 2021

Empowering Pandemic Narratives: Transitioning From In-Person To Virtual Blog Training, Alexandra Pirkle, Krystal Schenk

UTA Libraries Staff Publications - Archive

When UTA Libraries launched its new website in January 2020, one of the goals for Marketing and Communications was to provide comprehensive and accessible blog training to Libraries staff. What began as pre-scheduled, in-person training sessions in computer labs quickly transitioned to more fluid, virtual offerings as the COVID-19 pandemic swept the United States and staff began to work from home. This presentation will describe the original development of our blog training, including documentation, branding, and overall curricular structure, and how we translated that to the more nebulous Microsoft Teams-based sessions we continue to offer to staff today. We will …


Investigating The Impact Of Competition And Incentive Design On Performance Of Crowdfunding Projects: A Case Of Independent Movies, Li Chen Jul 2021

Investigating The Impact Of Competition And Incentive Design On Performance Of Crowdfunding Projects: A Case Of Independent Movies, Li Chen

College of Business and Economics

Recently, crowdfunding has become a popular e-commerce model based on web 2.0 platforms for fundraisers to collect funding from a large group of supporters using the Internet. However, many projects failed to reach their funding targets. Despite the growing interest of academic researchers and e-commerce professionals in identifying drivers of crowdfunding success, important factors like competition and incentive design have not received much attention in prior research. In this study we aim to fill this gap by investigating the impact of competition and incentive design on the performance of crowdfunding projects. Drawing upon literature of entrepreneurship, we develop a research …


The Bank Of England's Sterling Monetary Framework: Smf Operating Procedures, Bank Of England/Central Bank Of The United Kingdom Jul 2021

The Bank Of England's Sterling Monetary Framework: Smf Operating Procedures, Bank Of England/Central Bank Of The United Kingdom

Documents

No abstract provided.


The English Writer’S Handbook, Lynn University Digital Press, Bonnie Bonincontri Jul 2021

The English Writer’S Handbook, Lynn University Digital Press, Bonnie Bonincontri

Lynn University Digital Press Books

The English Writer’s Handbook, a compilation of open educational materials, provides students with the techniques to improve their writing and research skills. The 12 chapters include everything from brainstorming for topics, improving introductions and conclusions, clarifying thesis statements, formal academic writing points, analysis of ideas, to research methods, APA format, and correct grammar and punctuation—all at students’ fingertips. Course: DJC 301: Critical Thinking


Diagnosis-To-Surgery Interval And Survival For Different Histologies Of Stage I-Iia Lung Cancer, Lu Zhang, Mei Chin Hsieh, Lior Rennert, Paige Neroda, Xiao Cheng Wu, Chindo Hicks, Jiande Wu, Ronald Gimbel Jul 2021

Diagnosis-To-Surgery Interval And Survival For Different Histologies Of Stage I-Iia Lung Cancer, Lu Zhang, Mei Chin Hsieh, Lior Rennert, Paige Neroda, Xiao Cheng Wu, Chindo Hicks, Jiande Wu, Ronald Gimbel

School of Medicine Faculty Publications

Background: Guidelines on timeliness of lung cancer surgery are inconsistent. Lung cancer histologic subtypes have different prognosis and treatment. It is important to understand the consequences of delayed surgery for each lung cancer histologic subtype. This study aimed to examine the association between diagnosis-to-surgery time interval and survival for early stage lung cancer and selected histologic subtypes. Methods: Patients diagnosed with stage I-IIA lung cancer between 2004 and 2015 receiving definitive surgery and being followed up until Dec. 31, 2018, were identified from Surveillance, Epidemiology, and End Results database. Histologic subtypes included adenocarcinoma, squamous or epidermoid carcinoma, bronchioloalveolar carcinoma, large …


Evaluating The Vector Competence Of Aedes Simpsoni Sl From Kenyan Coast For Ngari And Bunyamwera Viruses, James Mutisya, Michael Kahato, Francis Mulwa, Solomon Langat, Edith Chepkorir, Samuel Arum, David Tchouassi, Rosemary Sang, Joel Lutomiah Jul 2021

Evaluating The Vector Competence Of Aedes Simpsoni Sl From Kenyan Coast For Ngari And Bunyamwera Viruses, James Mutisya, Michael Kahato, Francis Mulwa, Solomon Langat, Edith Chepkorir, Samuel Arum, David Tchouassi, Rosemary Sang, Joel Lutomiah

All Peer-Reviewed Publications

Background Bunyamwera(BUNV) and Ngari (NGIV) viruses are arboviruses of medical importance globally, the viruses are endemic in Africa, Aedes(Ae) aegypti and Anopheles(An) gambiae mosquitoes are currently competent vectors for BUNV and NGIV respectively. Both viruses have been isolated from humans and mosquitoes in various ecologies of Kenya. Understanding the risk patterns and spread of the viruses necessitate studies of vector competence in local vector population of Ae. simpsoni sl which is abundant in the coastal region. This study sought to assess the ability of Ae. Simpsoni sl mosquitoes abundant at the Coast of Kenya to transmit these viruses in experimental …


The Potential Economic Benefits Of Controlling Trypanosomiasis Using Waterbuck Repellent Blend In Sub-Saharan Africa, Zewdu Abro, Menale Kassie, Beatrice Muriithi, Michael Okal, Daniel Masiga, Gift Wanda, Ouedraogo Gisèle, Abah Samuel, Etienne Nguertoum, Rock Aimé Nina, Philémon Mansinsa, Yahaya Adam, Mamadou Camara, Pamela Olet, Diarra Boucader, Susana Jamal, Abdoul Razak Issa Garba, Joseph Joachim Ajakaiye, Jean Felix Kinani, Mohamed Adam Hassan, Hezron Nonga, Joyce Daffa, Ambrose Gidudu, Kalinga Chilongo Jul 2021

The Potential Economic Benefits Of Controlling Trypanosomiasis Using Waterbuck Repellent Blend In Sub-Saharan Africa, Zewdu Abro, Menale Kassie, Beatrice Muriithi, Michael Okal, Daniel Masiga, Gift Wanda, Ouedraogo Gisèle, Abah Samuel, Etienne Nguertoum, Rock Aimé Nina, Philémon Mansinsa, Yahaya Adam, Mamadou Camara, Pamela Olet, Diarra Boucader, Susana Jamal, Abdoul Razak Issa Garba, Joseph Joachim Ajakaiye, Jean Felix Kinani, Mohamed Adam Hassan, Hezron Nonga, Joyce Daffa, Ambrose Gidudu, Kalinga Chilongo

All Peer-Reviewed Publications

Trypanosomiasis is a significant productivity-limiting livestock disease in sub-Saharan Africa, contributing to poverty and food insecurity. In this paper, we estimate the potential economic gains from adopting Waterbuck Repellent Blend (WRB). The WRB is a new technology that pushes trypanosomiasis-transmitting tsetse fly away from animals, improving animals' health and increasing meat and milk productivity. We estimate the benefits of WRB on the production of meat and milk using the economic surplus approach. We obtained data from an expert elicitation survey, secondary and experimental sources. Our findings show that the adoption of WRB in 5 to 50% of the animal population …


Differences In Seasons And Rice Varieties Provide Opportunities For Improving Nitrogen Use Efficiency And Management In Irrigated Rice In Kenya, Joseph P. Gweyi-Onyango, Winnie Ntinyari, Andrew Ogollaegesa, Richard Mose, Symon Njinju, Mekonnen Giweta, Cargele Masso Jul 2021

Differences In Seasons And Rice Varieties Provide Opportunities For Improving Nitrogen Use Efficiency And Management In Irrigated Rice In Kenya, Joseph P. Gweyi-Onyango, Winnie Ntinyari, Andrew Ogollaegesa, Richard Mose, Symon Njinju, Mekonnen Giweta, Cargele Masso

All Peer-Reviewed Publications

Apart from nitrogen (N) rates, N use efficiency (NUE) (yield N/total input N) is affected by seasons, crop developmental stages, and varieties. Knowledge of how these factors affect NUE in rice production in Kenya is limited. Therefore, field experiments were conducted with 'low rates' of N (simulating farmers' practices) of 0, 26, 52 and 78 kg N ha-1 with five varieties (MWUR1, MWUR4, IRAT109, NERICA4 and NERICA10) and higher rates of N (125, 175, and 225 kg N ha-1) simulating researchers' doses with two lowland varieties (Basmati 370 and BW 196) and IR 72. Another experiment on NUE responses to …


How Does Adoption Of Labor Saving Agricultural Technologies Affect Intrahousehold Resource Allocations? The Case Of Push-Pull Technology In Western Kenya, Gracious M. Diiro, Monica Fisher, Menale Kassie, Beatrice W. Muriithi, Geoffrey Muricho Jul 2021

How Does Adoption Of Labor Saving Agricultural Technologies Affect Intrahousehold Resource Allocations? The Case Of Push-Pull Technology In Western Kenya, Gracious M. Diiro, Monica Fisher, Menale Kassie, Beatrice W. Muriithi, Geoffrey Muricho

All Peer-Reviewed Publications

Considerable research documents why women farmers have lower technology adoption rates than men farmers, but relatively little is known about what happens within a household after technology uptake. This study contributes through an investigation of the intrahousehold distribution of benefits and costs of agricultural technology adoption in western Kenya. Using gender-disaggregated data and an endogenous switching regression approach, we elucidate the causal effects of push pull technology (PPT) adoption on intrahousehold labor and expenditure allocation. Results show that adoption increases household labor allocation for harvesting of maize, the staple crop, but reduces the labor required for other tasks (e.g., ploughing …


Effects Of Phytochemicals On Predatory Decision Making In A Spider, Ximena J. Nelson, Andrew J. Pratt, Stephen Abok Aluoch, Robert R. Jackson Jul 2021

Effects Of Phytochemicals On Predatory Decision Making In A Spider, Ximena J. Nelson, Andrew J. Pratt, Stephen Abok Aluoch, Robert R. Jackson

All Peer-Reviewed Publications

Animals with small nervous systems may be prone to limitations in processing ability when confronted with a diversity of stimuli, especially if these involve multiple sensory modalities. We investigated the effect of the odour of the plant Lantana camara and its dominant volatile compound, β-caryophyllene, on the prey choice decisions of Evarcha culicivora, a jumping spider (Salticidae) that frequently visits L. camara as a site to mate and to obtain nectar. Evarcha culicivora expresses a strong preference for blood-fed female Anopheles mosquitoes as prey. We tested juvenile and adult E. culicivora in experiments involving live prey, lures made from dead …


Whitefly-Induced Tomato Volatiles Enhance The Virulence Of Lecanicillium Lecanii, Yongwen Lin, Jinhua Huang, Komivi S. Akutse Jul 2021

Whitefly-Induced Tomato Volatiles Enhance The Virulence Of Lecanicillium Lecanii, Yongwen Lin, Jinhua Huang, Komivi S. Akutse

All Peer-Reviewed Publications

Entomopathogenic fungi (EPF) are a group of microorganisms that have potential for replacing synthetic chemical pesticides. However, EPF virulence is often insufficient, and therefore adoption of EPF biopesticides has been relatively limited. Previous studies have shown that herbivore-induced plant volatiles (HIPVs) promoted the virulence of Lecanicillium lecanii, and that extracellular proteases and chitinases are important virulence factors of entomopathogenic fungi. We therefore put forward the hypothesis that HIPVs promote L. lecanii virulence by inducing extracellular protease or/and chitinase activity. Lecanicillium lecanii was treated with tomato HIPVs induced by various numbers/densities of Bemisia tabaci, the effect of HIPVs on L. lecanii …


2021-06-30_Michigandaily_Covidmap, Michigan Department Of Health & Human Services Jun 2021

2021-06-30_Michigandaily_Covidmap, Michigan Department Of Health & Human Services

Daily Michigan COVID-19 Update

The "WHERE WE STAND WITH COVID-19" map was obtained from Michigan's main COVID-19 page: https://www.michigan.gov/coronavirus. Data was compiled by the Michigan Department of Health and Human Services (MDHHS). The information was updated daily at 3p.m., Monday - Saturday.

The State of Michigan is working around the clock to test and treat COVID-19 patients. Below is the most recent data healthcare experts across the state have compiled.

The image contained a map, indicating total cases by county, and also provides statistics on Total Confirmed Cases, Total COVID-19 Deaths, Daily Confirmed Cases, and Daily COVID-19 Deaths. There …


Data From: Σ-Aromaticity In The Mos2 Monolayer, Alexander I. Boldyrev, Maksim Kulichenko Jun 2021

Data From: Σ-Aromaticity In The Mos2 Monolayer, Alexander I. Boldyrev, Maksim Kulichenko

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As is shown using the SSAdNDP approach, Mo and S form 2-centered bonds and there is a lone pair on each S. Most importantly, the remaining electrons are distributed over Mo atoms and form conjugated aromatic σ-bonds inside every hexagonal ring, which makes molybdenum the main carrier of σ-aromaticity.


Data From: Spherical Aromaticity In Inorganic Chemistry, Alexander I. Boldyrev, Maksim Kulichenko Jun 2021

Data From: Spherical Aromaticity In Inorganic Chemistry, Alexander I. Boldyrev, Maksim Kulichenko

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Chapter "14 - Spherical aromaticity in inorganic chemistry" in a book "Aromaticity - Modern Computational Methods and Applications"


Data From: 'Bottled' Spiro-Doubly Aromatic Trinuclear [Pd2ru]+ Complexes, Alexander I. Boldyrev, Maksim Kulichenko Jun 2021

Data From: 'Bottled' Spiro-Doubly Aromatic Trinuclear [Pd2ru]+ Complexes, Alexander I. Boldyrev, Maksim Kulichenko

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The central unit of the synthesized structure is a Ru atom which is the vertex of the [RuPd2]+ triangle being the first example of mixed triangles among these metals. Moreover, Ru is involved in both σ- and π-aromaticity. σ-aromaticity is realized as the d-AO based multicenter bond which is delocalized over the inner [RuPd2]+ triangle with considerable contribution from the sulfur electron density. Besides, transition metals are known to interact with the electron cloud of benzene which, in turn, leads to the charge transfer and formation of conjugated electron density between the TM and benzene. The second type of aromaticity, …


Data From: High-Resolution Photoelectron Imaging Of Irb3-: Observation Of A P-Aromatic B3+ Ring Coordinated To A Transition Metal, Alexander I. Boldyrev, Maksim Kulichenko Jun 2021

Data From: High-Resolution Photoelectron Imaging Of Irb3-: Observation Of A P-Aromatic B3+ Ring Coordinated To A Transition Metal, Alexander I. Boldyrev, Maksim Kulichenko

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In a high-resolution photoelectron imaging and theoretical study of the IrB3− cluster, two isomers were observed experimentally with electron affinities (EAs) of 1.3147(8) and 1.937(4) eV. Quantum calculations revealed two nearly degenerate isomers competing for the global minimum, both with a B3 ring coordinated with the Ir atom.


Data From: Hydrated Sulfate Clusters So4(2-)(H2o)N(N=1-40): Charge Distribution Through Solvation Shells And Stabilization, Alexander I. Boldyrev, Maksim Kulichenko Jun 2021

Data From: Hydrated Sulfate Clusters So4(2-)(H2o)N(N=1-40): Charge Distribution Through Solvation Shells And Stabilization, Alexander I. Boldyrev, Maksim Kulichenko

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In the current work, we report our computational study of hydrated sulfate clusters SO4(2–)(H2O)n (n = 1–40) in order to understand the nature of stabilization of this important anion by water molecules. We showed that the most significant charge transfer from dianion SO4(2–) to H2O takes place at a number of H2O molecules n ≤ 7. The SO4(2–) directly donates its charge only to the first solvation shell and surprisingly, a small amount of electron density of 0.15|e| is enough to be transferred in order to stabilize the dianion.