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Articles 14191 - 14220 of 294517
Full-Text Articles in Physical Sciences and Mathematics
Cooperative Guidance For Multigroup Flight Vehicles Against Multiple Targets With Separated Impact Time, Guofei Li, Shituo Li, Yilun Huangfu, Yueyang Hua, Yunjie Wu, Zongyu Zuo
Cooperative Guidance For Multigroup Flight Vehicles Against Multiple Targets With Separated Impact Time, Guofei Li, Shituo Li, Yilun Huangfu, Yueyang Hua, Yunjie Wu, Zongyu Zuo
Journal of System Simulation
Abstract: To cope with cooperative guidance against multiple targets, a distributed cooperative guidance for multigroup flight vehicles to strike multiple targets with separated impact time is proposed. The collaborative variables for multigroup flight vehicles with separated impact time are given, and the guidance law in the line of sight (LOS) is proposed. The guidance laws on the normal and lateral directions of the LOS are proposed to make the LOS deflection angle rate and LOS the inclination angle rate converge rapidly, which ensures that each vehicle is able to strike the target. The finite-time convergence of the proposed guidance laws …
Dynamic Path Planning For Robotic Arms Based On An Improved Ppo Algorithm, Yuhang Wan, Zilu Zhu, Chunfu Zhong, Yongkui Liu, Tingyu Lin, Lin Zhang
Dynamic Path Planning For Robotic Arms Based On An Improved Ppo Algorithm, Yuhang Wan, Zilu Zhu, Chunfu Zhong, Yongkui Liu, Tingyu Lin, Lin Zhang
Journal of System Simulation
Abstract: Aiming at the increased environmental uncertainties and more difficult modeling for robotic arm path planning in unstructured environments, an approach to dynamic path planning of robotic arms based on an improved PPO algorithm is proposed. In order to solve the problem that the input length of the state space is not fixed due to the change of number of obstacles in dynamic environment, an environmental state input processing method based on the LSTM network is proposed, and the network structure of PPO algorithm is also improved; a reward function is designed based on the artificial potential field method, and …
Aerial Target Detection Algorithm Fused With Multi-Scale Features, Lu Yang, Junying Pei
Aerial Target Detection Algorithm Fused With Multi-Scale Features, Lu Yang, Junying Pei
Journal of System Simulation
Abstract: In order to solve the problem that UAV aerial images have a large number of small target samples but little extractable feature information, which is not conducive to improving the accuracy of aerial target detection, an improved small target detection algorithm for aerial photography based on YOLOv8s is proposed. The algorithm applies deformable convolution to the feature extraction module of the backbone network to adaptively capture the details of the target at different locations and scales. The feature information at different scales of the backbone network is extracted and enhanced by the feature collection module in the multilevel information …
Operation System For Simulation Roadheader Based On Visual Motion Capture, Yongling Li, Lingzhi Liu, Baishun Zhou, Jingfa Lei, Miao Zhang, Ruhai Zhao
Operation System For Simulation Roadheader Based On Visual Motion Capture, Yongling Li, Lingzhi Liu, Baishun Zhou, Jingfa Lei, Miao Zhang, Ruhai Zhao
Journal of System Simulation
Abstract: To enhance the natural human-machine interaction in simulation roadheader environment, a vision-based simulation roadheader operation system is proposed. The visual motion capture unit is based on the MediaPipe framework, which captures hand gestures through cameras and creates a correspondence between the physical world and virtual space. An improved Kalman filter algorithm is proposed by setting a weighted centroid to address the issue of unreasonable jumps in hand keypoint data during large-scale movements. The operator's gestures are discerned and the corresponding commands are conveyed. The results show that the improved method has significant advantages over the control group in terms …
Research On Behavior Control Techniques For Autonomous Vehicles Based On Parallel Behavior Tree Architecture, Jianchao Yuan, Shuo Yang, Qi Zhang, Ge Li
Research On Behavior Control Techniques For Autonomous Vehicles Based On Parallel Behavior Tree Architecture, Jianchao Yuan, Shuo Yang, Qi Zhang, Ge Li
Journal of System Simulation
Abstract: Aiming at the problem of high collision rate and low efficiency of traditional serial behavior tree in autonomous vehicle control, a solution based on improved parallel behavior tree architecture is discussed to achieve safe behavior control. A safety behavior control strategy under dynamic road conditions is proposed, and behavior models for observation, decision-making, and movement are constructed, as well as their temporal constraint relationships; an improved parallel behavior tree control architecture is proposed, which achieves parallel execution and real-time interaction of behaviors through parallel control nodes, improving the real-time performance of decision control. The results show that compared with …
Research On Improving Design Efficiency Of Coaxial Magnetic Gear Based On Linear Model, Shuguang Zhao, Ce Chen, Xiaochang Xie, Fuping Li, Jin Han
Research On Improving Design Efficiency Of Coaxial Magnetic Gear Based On Linear Model, Shuguang Zhao, Ce Chen, Xiaochang Xie, Fuping Li, Jin Han
Journal of System Simulation
Abstract: To address the issues of large model computation load and cumbersome magnetization direction setting during the simulation design of coaxial magnetic field modulation type magnetic gears, a simplified design method is proposed, which uses a linear model to replace the original conventional circular ring model. Based on the periodicity of the structure and magnetic field of each part of the magnetic gear, the modeling work is simplified and the computational load of the simulation analysis is reduced. The results show that compared with the circular ring structure, the number of magnetization coordinate system settings for the linear structure is …
Mapping Responsible Workflows For Geospatial Data Science: Developing The I-Guide Data Ethics Toolkit, Peter T. Darch, Kyra M. Abrams, Ivan Y M Kong
Mapping Responsible Workflows For Geospatial Data Science: Developing The I-Guide Data Ethics Toolkit, Peter T. Darch, Kyra M. Abrams, Ivan Y M Kong
I-GUIDE Forum
AI workflows in geospatial data science offer significant societal benefits but raise ethical, transparency, and reproducibility challenges. Current ethical frameworks and tools are often hard to integrate into daily research practice. This paper introduces the I-GUIDE Data Ethics Toolkit (DET), a lightweight suite designed for users of the NSF-funded Institute for Geospatial Understanding through an Integrative Discovery Environment (I-GUIDE). Based on a longitudinal mixed-methods study, including surveys, interviews, and observations, we identified five design priorities: usability, anticipatory planning, distributed responsibility, comprehensive coverage, and policy compliance. We integrated existing AI and data research lifecycles into an eight-stage I-GUIDE Research Lifecycle, serving …
Evaluating The Evaluation Matrices: Integrating Spatial Assessment In Geospatial Ai Model Training And Evaluation, Fangzheng Lyu
Evaluating The Evaluation Matrices: Integrating Spatial Assessment In Geospatial Ai Model Training And Evaluation, Fangzheng Lyu
I-GUIDE Forum
This paper examines the limitations of current evaluation metrics in GeoAI. Through two case studies on deep learning models—a building detection classification problem and a remote sensing image fusion regression problem—this paper demonstrates how traditional statistical evaluation matrices alone can be misleading in geospatial problems. The findings indicate that traditional metrics (e.g., RMSE, MAE) used in current GeoAI models can have difficulty capturing the spatial dimensions inherent to geospatial problems. This paper suggests that the model evaluation process in GeoAI should move beyond traditional evaluation matrices by integrating spatial thinking throughout the modeling pipeline—not only incorporating spatial accuracy in model …
Expanding Access To Cybergis-Compute Through Support For Heterogeneous Workflows, Alexander C. Michels, Ian Zhang, Anand Padmanabhan, John Speaks, Rebecca Vandewalle, Shaowen Wang
Expanding Access To Cybergis-Compute Through Support For Heterogeneous Workflows, Alexander C. Michels, Ian Zhang, Anand Padmanabhan, John Speaks, Rebecca Vandewalle, Shaowen Wang
I-GUIDE Forum
CyberGIS-Compute is a geospatial middleware tool designed to lower technical barriers to High-Performance Computing (HPC) resources. It provides end-users with a Graphical User Interface (GUI) for submitting models to HPC and allows model developers to contribute their workflows by adding a manifest to their repositories. However, the simplification of the user interface and streamlining of model contribution have unintentionally limited the scope of models that could be run on CyberGIS-Compute. In this paper, we discuss recent developments to the CyberGIS-Compute project that are aimed at supporting a wider variety of workflows including performance enhancements, supporting additional configuration options for jobs, …
Machine Learning-Based Variance Analysis Of Brightness Temperature In Simulated Satellite Footprints, Chhaya R. Kulkarni, Nikki Prive, Vandana P. Janeja
Machine Learning-Based Variance Analysis Of Brightness Temperature In Simulated Satellite Footprints, Chhaya R. Kulkarni, Nikki Prive, Vandana P. Janeja
I-GUIDE Forum
This study investigates the variance in brightness temperature (BT) within simulated satellite footprints for Observing System Simulation Experiments (OSSE), focusing specifically on Channels 5 and 11 of the Advanced Microwave Sounding Unit (AMSU-A). High-resolution atmospheric simulations from the DYnamics of the Atmospheric general circulation Modeled On Non-hydrostatic Domains (DYAMOND) dataset were utilized to generate brightness temperature data using the Python interface for the Community Radiative Transfer Model (PyCRTM). A computational design map incorporating Random Forest and Association Rule Mining was employed to identify and validate key atmospheric variables influencing BT variance. This ensemble approach facilitated a deeper understanding of atmospheric …
2025 June 19 - Tennessee Weekly Drought Summary, Tennessee Climate Office, East Tennessee State University
2025 June 19 - Tennessee Weekly Drought Summary, Tennessee Climate Office, East Tennessee State University
Tennessee Climate Office Weekly Drought Summaries
No abstract provided.
Uncovering Multiscale Structure-Property Correlations Via Active Learning In Scanning Tunneling Microscopy, Ganesh Narasimha, Deja Kong, Paras Regmi, Rongying Jin, Zheng Gai, Rama Vasudevan, Maxim Ziatdinov
Uncovering Multiscale Structure-Property Correlations Via Active Learning In Scanning Tunneling Microscopy, Ganesh Narasimha, Deja Kong, Paras Regmi, Rongying Jin, Zheng Gai, Rama Vasudevan, Maxim Ziatdinov
Faculty Publications
Atomic arrangements and local sub-structures fundamentally influence emergent material functionalities. These structures are conventionally probed using spatially resolved studies and the property correlations are deciphered by a researcher based on sequential explorations, thereby limiting the efficiency and scope. Here we demonstrate a multi-scale Bayesian deep-learning based framework that automatically correlates material structure with its electronic properties using scanning tunneling microscopy (STM) measurements in real-time. Its predictions are used to autonomously direct exploration toward regions of the sample that optimize a given material property. This method is deployed on a low-temperature ultra-high vacuum STM to understand the structure-property relationship in a …
Sea Turtle Nesting On Nourished Beaches With Different Construction Designs: A Case Study In Southeast Florida, Usa., Lara Novalvos Hernandez
Sea Turtle Nesting On Nourished Beaches With Different Construction Designs: A Case Study In Southeast Florida, Usa., Lara Novalvos Hernandez
USF Tampa Graduate Theses and Dissertations
This study examines the influences of different beach nourishment designs and subsequent post-nourishment profile adjustments on loggerhead (Caretta caretta) and green (Chelonia mydas) sea turtles nest survival and reproductive success. Data on time-series post-nourishment beach-profile changes, positions and elevations of turtle tracks and nest/false-crawl apices, and sea turtle nest hatch/emergence success were collected on five high density nesting beaches along the east coast of Florida: Melbourne Beach, Jensen Beach, Jupiter Island Beach, Juno Beach, and South Hutchinson Island Beach. The field data collection was conducted in 2018, 2019, 2021, and 2022 with the main goal of documenting and comparing turtle …
Behavior And Land Use Of Eastern Gray Squirrels In Urban And Suburban Environments, Laura F. Engel
Behavior And Land Use Of Eastern Gray Squirrels In Urban And Suburban Environments, Laura F. Engel
USF Tampa Graduate Theses and Dissertations
Urbanization has significantly altered natural habitats, impacting wildlife behavior and distribution. This study examines the behavior and land use of eastern gray squirrels (Sciurus carolinensis) in urban and suburban environments at the University of South Florida. Using a combination of point count surveys and time-activity budgets, squirrel presence was assessed in relation to tree genera, nest locations, human activity, and infrastructure. Results indicate a significant association between squirrel presence and tree genera, with a preference for Quercus species, as well as a strong positive correlation between human infrastructure and squirrel presence. However, no significant relationship was found between human presence …
Usu Luminescence Lab Project 356: Durango Colorado Glacial And Fluvial Deposit Luminescence Age Results, Tammy M. Rittenour
Usu Luminescence Lab Project 356: Durango Colorado Glacial And Fluvial Deposit Luminescence Age Results, Tammy M. Rittenour
Browse all Datasets
Luminescence dating of outwash terraces and glacial moraines. Project investigated the age of older (Bull Lake?) glacial advance sequences near Durango Colorado. Project was supervised by Dr. Jon Harvey at Fort Lewis College. Research was part of an undergraduate research project conducted by Josh Lingbloom.
2d Cuo/Rgo Nanocomposite: A Novel Architecture For Enhanced Cr(Vi) Photo-Reduction, Islam Gomaa, Nasser M. Hosny, Medhat A. Ibrahim
2d Cuo/Rgo Nanocomposite: A Novel Architecture For Enhanced Cr(Vi) Photo-Reduction, Islam Gomaa, Nasser M. Hosny, Medhat A. Ibrahim
Nanotechnology Research Centre
he urgent need for efficient detoxification of carcinogenic hexavalent chromium (Cr(VI)) in aquatic environments has driven the development of advanced photocatalytic materials. This study presents the synthesis of 2D CuO/reduced graphene oxide (rGO) nanocomposite via probe sonication, designed to synergistically enhance the photocatalytic reduction of Cr(VI) to less toxic Cr(III). The nanocomposite was meticulously characterized using XRD, HRTEM, FESEM, XPS, and UV-Vis diffuse reflectance spectroscopy. Structural analysis confirmed the formation of CuO nanosheets (average size: 396 nm, thickness: 6 nm) integrated with rGO, where the rGO acted as an electron acceptor, mitigating charge recombination. XPS revealed Cu²⁺ in CuO and …
From The Amazon To The Andes: Paleoclimatic And Paleoenvironmental Changes Recorded By Sedimentary Biomarkers Since The Late Pleistocene, Alessandro Antúnez De Mayolo Mauceri
From The Amazon To The Andes: Paleoclimatic And Paleoenvironmental Changes Recorded By Sedimentary Biomarkers Since The Late Pleistocene, Alessandro Antúnez De Mayolo Mauceri
Arts & Sciences Graduate Student Theses and Dissertations
The South American tropics encompass some of Earth's most diverse and dynamic landscapes, from tropical glaciers and arid deserts to savannahs, shrublands, and the planet’s largest and most biodiverse rainforest—spread across a vast climatic and topographic gradient. These biomes provide vital natural resources that sustain communities, bolster economies, and serve as key components of the global hydrologic and carbon cycles. Despite their environmental and socioeconomic importance, these tropical systems are highly vulnerable to contemporary and future climate change and its cascading impacts. Adding to this challenge, the scarcity and short duration of instrumental climate records from this region pose major …
Exploring The Very Early Cosmological History With Dark Matter And Primordial Black Holes, Phuc Duc Loc Ngo
Exploring The Very Early Cosmological History With Dark Matter And Primordial Black Holes, Phuc Duc Loc Ngo
Physics & Astronomy ETDs
We explore the possibilities of nonstandard early cosmological histories and their potential roles to explain DM. We study how particle DM is produced with scenarios of early matter domination (EMD), how primordial black holes (PBHs), which could also be a DM candidate in certain mass ranges, are formed with enhanced curvature perturbation or FOPT and the corresponding gravitational wave (GW) signals, how PBHs could increase their mass by accretion during EMD and the corresponding GW signals.
An Integrated Geophysical Approach For Estimating The Depth Of Mineral Potential In Some Part Of Basement Complex Terrain Southwestern Nigeria, Hamid Titilope Oladunjoye, Joseph Coker, Niyi-Ola Adebisi, Omolara Abosede Adenuga, Sofiat Adetomilola Adekoya, Aderemi Alabi, Abisola Akinmoladun
An Integrated Geophysical Approach For Estimating The Depth Of Mineral Potential In Some Part Of Basement Complex Terrain Southwestern Nigeria, Hamid Titilope Oladunjoye, Joseph Coker, Niyi-Ola Adebisi, Omolara Abosede Adenuga, Sofiat Adetomilola Adekoya, Aderemi Alabi, Abisola Akinmoladun
Al-Bahir
Effective mineral exploration in a basement complex necessitates precise delineation of overburden thickness and mineral potential within the Basement Complex terrain. This study examined the subsurface geology and assesses the abundance of prospective mineral deposits within the study area The objective of the study was to outline the overburden thickness and infer mineral potential using integrated ground magnetic and electrical resistivity geophysical methods. The electrical resistivity method unraveled the litho-stratigraphic sequence as surmised from geo-electric layers. Consequently, the mineralization of the basement delineated was characterized by the magnetic method. The acquired data were processed using WINRESIST and Oasis Montaj respectively. …
Hydrochemical Assessment And Geospatial Analysis Of Borehole Water Quality In Effurun, Delta State, Nigeria, Ojo Odunayo Tope, Ike Joy Chiaka, Austin Emeka Okoli, Namdie Joseph Inyang
Hydrochemical Assessment And Geospatial Analysis Of Borehole Water Quality In Effurun, Delta State, Nigeria, Ojo Odunayo Tope, Ike Joy Chiaka, Austin Emeka Okoli, Namdie Joseph Inyang
Al-Bahir
Borehole water is a primary drinking water source in Effurun, Delta State, Nigeria, making its quality a critical public health concern. Contaminants such as major ions and trace metals can affect water safety, necessitating comprehensive assessment. This study evaluates the hydrochemical characteristics of borehole water, identifies contamination sources, and assesses compliance with World Health Organization (WHO) and Nigerian Standard for Drinking Water Quality (NSDWQ) guidelines. The study aims to determine the spatial distribution of major ions and trace metals in borehole water, assess water quality variations, and identify contamination patterns due to natural and anthropogenic influences. Water samples were collected …
Diversifying Cybersecurity: Evaluation Of An Internet Of Things (Iot)-Based Cybersecurity Training Course Designed To Bridge The Diversity Gap, Maureen Namukasa, Bhoomin B. Chauhan, Carlie Swords, Curtice Gough, Weronika Dymanus, Catherine Diresta, John Vitali, Vivek Sharma, T J. Oconnor, Meredith Carroll
Diversifying Cybersecurity: Evaluation Of An Internet Of Things (Iot)-Based Cybersecurity Training Course Designed To Bridge The Diversity Gap, Maureen Namukasa, Bhoomin B. Chauhan, Carlie Swords, Curtice Gough, Weronika Dymanus, Catherine Diresta, John Vitali, Vivek Sharma, T J. Oconnor, Meredith Carroll
Aeronautics Faculty Publications
This study aimed to evaluate the effectiveness of an eight-module Cybersecurity course at increasing the learning outcomes of middle and high school students with little to no experience, including underrepresented minorities (URMs) in Cybersecurity. Twice we administered and evaluated the Cybersecurity course, which included hands-on IoT-based activities, utilizing collaborative learning, scaffolding, and representation-based learning strategies. Using a quasi-experimental, within-subjects, repeated measures design, each participant experienced a pretest, the course, and a post-test to evaluate the impact on learners’ self-efficacy, interest, and knowledge. The results revealed that (1) at pre-test, female (p = .001) and in one course administration minority …
Photo-Crosslinked Persistent Micelle Templates With Near Universal Solvent Compatibility, Coby S. Collins, Mengxue Zhang, Cj Strurgill, Christian X. Ruff, Bryce Melton, Morgan Stefik
Photo-Crosslinked Persistent Micelle Templates With Near Universal Solvent Compatibility, Coby S. Collins, Mengxue Zhang, Cj Strurgill, Christian X. Ruff, Bryce Melton, Morgan Stefik
Faculty Publications
The controlled preparation of porous nanomaterials from block polymer templates is important for diverse applications from energy devices to optical coatings and sorbents. The architectural dimensions determine the overall performance for many of these applications, however the independent control of these dimensions has remained limited to a narrow range of solvent conditions for kinetically trapped (“persistent”) micelle templates. Polymers with a photo-reactive chemistry are shown to enable cross-linked micelle templates that universally remain persistent under diverse solvent conditions. Specifically, poly(poly(ethylene glycol methacrylate))-b-poly(butyl methacrylate-co-coumarin methacrylate) (OBC) was prepared by RAFT polymerization and the resulting micelles were crosslinked …
Quantifying Wellbore Effects During Co2 Sequestration In A Saline Aquifer, Uzoma Johnpaul Ajugwe
Quantifying Wellbore Effects During Co2 Sequestration In A Saline Aquifer, Uzoma Johnpaul Ajugwe
USF Tampa Graduate Theses and Dissertations
Carbon capture and storage (CCS) is a strategy for mitigating climate change by reducing greenhouse gas emissions from large stationary sources like fossil-fuel-fired power stations. One method of CCS involves carbon dioxide (CO2) sequestration in deep saline aquifers, where supercritical CO2 is injected into an aquifer. The success of such projects depends on accurate predictions of CO2 behavior within the subsurface, which are obtained through numerical simulations.
TOUGHREACT, a renowned simulation tool, models subsurface fluid flow, geochemical interactions, and solute transport, providing insights into the feasibility of CO2 sequestration projects. A critical aspect of these simulations is the apportioning of …
The Cellular Mechanisms Of Alzheimer's Disease Protection By The Pilra G78r Variant, Wenhan Cheng
The Cellular Mechanisms Of Alzheimer's Disease Protection By The Pilra G78r Variant, Wenhan Cheng
Theses and Dissertations
Microglial dysfunction is increasingly linked to Alzheimer’s Disease (AD). Immune receptors like TREM2 and CD33 play opposing roles in microglial activity. TREM2 activation triggers immunoreceptor tyrosine-based activation motif (ITAM) signaling to promote microglial activities, including amyloid-β clearance, but variants in TREM2 such as R47H that impair its function increase AD risk. In contrast, CD33 is an inhibitory receptor that contains an immunoreceptor tyrosine-based inhibitory motif (ITIM) which transmits signals that suppress microglial function. An AD-protective variant in CD33 alters CD33 activity, potentially enhancing TREM2 function. PILRA is another inhibitory immune receptor expressed by microglia that contains an ITIM. A naturally …
Texture Classification Through Deep Residual Networks And Feature Interpretability, Ankit Kumar
Texture Classification Through Deep Residual Networks And Feature Interpretability, Ankit Kumar
Master’s Dissertations
Texture classification plays a critical role in various real-world and industrial applications such as material recognition in manufacturing, medical image diagnostics, surface defect detection, and agricultural monitoring. The ability to distinguish textures reliably enables automation and enhances the precision of intelligent systems. Traditional methods like Local Binary Patterns (LBP), Gabor filters, and wavelet-based descriptors have been used extensively for texture analysis. While these techniques are effective under controlled conditions, they suffer from limited robustness to changes in illumination, scale, and viewpoint. Moreover, handcrafted features often fail to capture the intricate texture structures present in real-world surfaces. The KTH-TIPS2a dataset introduces …
Final 2025 Residential Metals Abatement Program (Rmap) Quality Assurance Project Plan (Qapp) Annual Update (Residential Parcels), Pioneer Technical Services, Inc.
Final 2025 Residential Metals Abatement Program (Rmap) Quality Assurance Project Plan (Qapp) Annual Update (Residential Parcels), Pioneer Technical Services, Inc.
Silver Bow Creek/Butte Area Superfund Site
No abstract provided.
Final 2025 Residential Metals Abatement Program (Rmap) Quality Assurance Project Plan (Qapp) Annual Update (Non-Residential Parcels And Residential Daycares), Pioneer Technical Services, Inc.
Final 2025 Residential Metals Abatement Program (Rmap) Quality Assurance Project Plan (Qapp) Annual Update (Non-Residential Parcels And Residential Daycares), Pioneer Technical Services, Inc.
Silver Bow Creek/Butte Area Superfund Site
No abstract provided.
Final Unreclaimed Sites Quality Assurance Project Plan (Qapp), Pioneer Technical Services, Inc.
Final Unreclaimed Sites Quality Assurance Project Plan (Qapp), Pioneer Technical Services, Inc.
Silver Bow Creek/Butte Area Superfund Site
No abstract provided.
Re: Approval Letter For The Butte Priority Soils Operable Unit (Bpsou) Revised Draft Final Unreclaimed Sites (Ur-05) Remedial Action Work Plan (Rawp) (Dated June 10, 2025), Molly Roby
Silver Bow Creek/Butte Area Superfund Site
No abstract provided.
Quantum-Chemical Modeling Of Mechanisms And Selectivity In Open-Shell Organometallic Reactions, Michael T. Davenport
Quantum-Chemical Modeling Of Mechanisms And Selectivity In Open-Shell Organometallic Reactions, Michael T. Davenport
Theses and Dissertations
Quantum mechanical calculations have emerged as a powerful approach for directly evaluating reaction mechanisms and selectivity in transition metal-ligand complexes involving organometallic intermediates. Density functional theory (DFT) quantum mechanical methods enable the generation of potential energy surfaces and structures that define reaction mechanisms and allow for the evaluation of selectivity through statistical transition state theory. However, in certain cases, it is necessary to go beyond statistical treatments and incorporate atomic motion through molecular dynamics simulations. Additionally, many transition metal-mediated reactions involve unpaired electrons and spin state crossings. This dissertation focuses on the application of DFT-derived potential energy surfaces and molecular …