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1. |
Record Nr. |
UNINA9910734857503321 |
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Autore |
Jenkins Samantha |
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Titolo |
Next Generation Quantum Theory of Atoms in Molecules : From Stereochemistry to Photochemistry and Molecular Devices / / by Samantha Jenkins, Steven Robert Kirk |
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Pubbl/distr/stampa |
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Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
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ISBN |
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Edizione |
[1st ed. 2023.] |
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Descrizione fisica |
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1 online resource (237 pages) |
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Collana |
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Lecture Notes in Chemistry, , 2192-6603 ; ; 110 |
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Disciplina |
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Soggetti |
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Quantum chemistry |
Chemistry, Physical and theoretical |
Chemistry - Data processing |
Chemical structure |
Photochemistry |
Quantum Chemistry |
Theoretical Chemistry |
Computational Chemistry |
Structure And Bonding |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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Introduction to Computational Quantum Chemistry -- Exploring the Topological Origins of QTAIM -- Bridging Scalar QTAIM and Vector-Based Next Generation QTAIM -- The NG-QTAIM Interpretation of the Chemical Bond. |
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Sommario/riassunto |
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This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG- |
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QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure toassess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org. |
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2. |
Record Nr. |
UNINA9910983072103321 |
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Titolo |
Applied Informatics : 7th International Conference, ICAI 2024, Viña del Mar, Chile, October 24–26, 2024, Proceedings, Part II / / edited by Hector Florez, Hernán Astudillo |
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Pubbl/distr/stampa |
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Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
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ISBN |
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Edizione |
[1st ed. 2025.] |
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Descrizione fisica |
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1 online resource (XVII, 294 p. 137 illus., 101 illus. in color.) |
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Collana |
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Communications in Computer and Information Science, , 1865-0937 ; ; 2237 |
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Disciplina |
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Soggetti |
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Application software |
Artificial intelligence |
Software engineering |
Operating systems (Computers) |
Image processing - Digital techniques |
Computer vision |
Computer and Information Systems Applications |
Artificial Intelligence |
Software Engineering |
Operating Systems |
Computer Imaging, Vision, Pattern Recognition and Graphics |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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-- Health Care Information Systems. -- Clustering-based Health Indicators for Health-related Quality of Life. -- Development of a Software Prototype for Assisting People with Quadriplegia: An Approach Based on Interface Analysis and Computer Vision. -- Interdisciplinary Information Studies. -- Analyzing emotional and attentional responses to promotional images using a remote eye-tracker device and face-reading techniques. -- Effect of Early Intervention on Students in a CS1 Programming Course. -- Impact of face inversion on eye-tracking data quality: a study using the Tobii T-120. -- Implementation of the ISP (In |
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System Programming) method for data recovery on mobile devices. -- Test and validation of a corn grain cleaning and sorting machine with smart system integration for agricultural production in Cabanaconde – Peru. -- Learning Management Systems. -- Aids to Navigation: Learning resource in seafaring practices and contribution to the safety of vessels in the Province of Santa Elena. -- RasPatient Pi: A Low-cost Customizable LLM-based Virtual Standardized Patient Simulator. -- User Experience Insights from a Virtual Reality Application for Second Language Learners. -- Natural Language Processing. -- Developing Nigeria Multilingual Languages Speech Datasets for Antenatal Orientation. -- Social and Behavioral Applications. -- Development of a Portable Educational Mechatronic Device to Improve Attention and Memory in Children with Attention Deficit Hyperactivity Disorder (ADHD) from the Age of Three – Nubox. -- Emotions, Attitudes, and Challenges in the Perception of Artificial Intelligence in Social Research. -- Towards an Academic Social Network to Support Students Decision Making Processes. -- Software and Systems Modeling. -- Design of a functional block for testing analog and mixed-signal integrated circuits. -- Software Architectures. -- A Study of Software Architects’ Cognitive Approaches: Kolb’s Learning Styles Inventory in Action. -- Implementing Free TLS Certificates for Virtual Services: An Experimental Approach in Proxmox VE. -- NOTORIOUS: agNOsTic sOftware aRchItecture fOr aUtomated diagnoSis for GPONs. -- Performance Analysis of MIMO-OFDM Systems in 5G Wireless Networks. |
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Sommario/riassunto |
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The two-volume set CCIS 2236 and 2237 constitutes the refereed proceedings of the 7th International Conference on Applied Informatics, ICAI 2024, held in Vina del Mar, Chile, during October 24–26, 2024. The 39 full papers presented in these proceedings were carefully reviewed and selected from 123 submissions. The papers were organized in the following topical sections: Part I - Artificial Intelligence; Bioinformatics; Cloud Computing; Data Analysis; Decision Systems; and Game Development. Part II - Health Care Information Systems; Interdisciplinary Information Studies; Learning Management Systems; Natural Language Processing; Social and Behavioral Applications; Software and Systems Modeling; and Software Architectures. |
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