Next Generation Quantum Theory Of Atoms In Molecules
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Next Generation Quantum Theory Of Atoms In Molecules
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Author : Samantha Jenkins
language : en
Publisher: Springer Nature
Release Date : 2023-07-01
Next Generation Quantum Theory Of Atoms In Molecules written by Samantha Jenkins and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-01 with Science categories.
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-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 to assess 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.
Advances In Quantum Chemical Topology Beyond Qtaim
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Author : Juan I. Rodriguez
language : en
Publisher: Elsevier
Release Date : 2022-12-06
Advances In Quantum Chemical Topology Beyond Qtaim written by Juan I. Rodriguez and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-12-06 with Science categories.
Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry
The Quantum Theory Of Atoms In Molecules
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Author : Chérif F. Matta
language : en
Publisher: John Wiley & Sons
Release Date : 2007-04-09
The Quantum Theory Of Atoms In Molecules written by Chérif F. Matta and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-04-09 with Science categories.
This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Controlling The Quantum World Of Atoms Molecules And Photons
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 2005-11-15
Controlling The Quantum World Of Atoms Molecules And Photons written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-11-15 with Science categories.
Atomic, molecular, and optical (AMO) science illustrates powerfully the ties of fundamental physics to society. Its very name comes from three of the twentieth century's greatest advances: the establishment of the atom as the building block of matter; the development of quantum mechanics, which made it possible to understand the inner workings of atoms and molecules; and the invention of the laser. Advances made possible by the scientists in this field touch almost every sphere of societal importance in the past century. Navigation by the stars gave way to navigation by clocks, which in turn has given way to today's navigation by atomic clocks. Laser surgery has replaced the knife for the most delicate operations. Homeland security relies on a multitude of screening technologies based on AMO research to detect toxins in the air and hidden weapons in luggage or on persons, to name a few. New drugs are now designed with the aid of x-ray scattering to determine their structure at the molecular level using AMO-based precision measurement techniques. And the global economy depends critically on high-speed telecommunication by laser light sent over thin optical fibers encircling the globe. AMO scientists are proud of their central role in science and society in the twentieth century, and they have been rewarded with numerous Nobel prizes over the past decade, including the 2005 prize in physics. But in this report we look to the future. The National Research Council of the National Academies has undertaken a study of opportunities in atomic, molecular, and optical (AMO) science and technology over roughly the next decade. The committee carrying out the AMO 2010 study, has been asked to assess the state of AMO science, emphasizing recent accomplishments and identifying new and compelling scientific questions. The six grand challenges, summarized below, will each form a chapter of the committee's final report: What is the nature of physical law? What happens at the lowest temperatures in the universe? What happens when we turn up the power? Can we control the inner workings of a molecule? How will we control and exploit the nanoworld? What lies beyond Moore's law? Controlling the Quantum World of Atoms, Molecules, and Photons: An Interim Report provides a preview of the final document. It summarizes the committee's opinion on the key opportunities in forefront AMO science and in closely related critical technologies and discusses some of the broad-scale conclusions of the final report. It also identifies how AMO science supports national R&D priorities.
Next Generation Smart Biosensing
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Author : Kamil Reza Khondakar
language : en
Publisher: Elsevier
Release Date : 2024-01-14
Next Generation Smart Biosensing written by Kamil Reza Khondakar and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-14 with Science categories.
Quantum Sensing at the Interface of Nanotechnology Integrated Microfluidics provides broad multidisciplinary coverage of innovative quantum sensing technologies suitable to industries in the engineering, biomedical, healthcare and environmental sectors. Sections discuss emerging quantum sensing and with an introduction to microfluidic devices, smart sensors, the role of nanotechnology, smart sensing, and the role of quantum technology and artificial intelligence for nano-enabled microfluidics. Sensing technologies and nano-enabled microfluidics and their biomedical and industrial applications are explored. This will be a useful resource for those in research and industry interested in biotechnology, nanotechnology, sensing technology and their applications in multidisciplinary fields. - Provides an introduction to the types of microfluidic devices, smart sensors, and the role of nanotechnology - Covers smart sensing for multidisciplinary sectors - Explores the challenges and prospects of nano-microfluidics systems
25th Annual Conference Of The German Crystallographic Society March 27 30 2017 Karlsruhe Germany
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Author :
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2017-03-20
25th Annual Conference Of The German Crystallographic Society March 27 30 2017 Karlsruhe Germany written by and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-20 with Science categories.
Zeitschrift für Kristallographie. Supplement Volume 37 presents the complete Abstracts of all contributions to the 25th Annual Conference of the German Crystallographic Society in Karlsruhe (Germany) 2017: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.
Molecular Modeling And Docking Techniques For Drug Discovery And Design
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Author : Bhat, Ajmal Rashid
language : en
Publisher: IGI Global
Release Date : 2025-02-05
Molecular Modeling And Docking Techniques For Drug Discovery And Design written by Bhat, Ajmal Rashid and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Medical categories.
In the realm of pharmaceutical research, the challenge of efficiently discovering and designing new drugs to combat diseases is ever-present. Traditional approaches to drug discovery often rely on time-consuming and costly experimental methods, leading to lengthy development timelines and high failure rates. This problem is exacerbated by the complexity of molecular interactions and the vast chemical space to explore. As a result, there is a pressing need for innovative solutions that can streamline the drug discovery process and improve its success rate. Molecular Modeling and Docking Techniques for Drug Discovery and Design addresses this critical challenge by offering a comprehensive guide to advanced computational methods in pharmaceutical research. Edited by leading experts in the field, the book provides insights into molecular modeling, docking, and other computational approaches that can significantly accelerate the drug discovery process. By leveraging computational tools and software, researchers can simulate molecular interactions, predict drug efficacy, and optimize chemical structures with greater speed and accuracy than traditional experimental methods.
Nuclear Science Abstracts
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Author :
language : en
Publisher:
Release Date : 1976
Nuclear Science Abstracts written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1976 with Nuclear energy categories.
Energy And Water Development Appropriations For 2002 Department Of Energy Fiscal Year 2002 Budget Justifications
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Author : United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development
language : en
Publisher:
Release Date : 2001
Energy And Water Development Appropriations For 2002 Department Of Energy Fiscal Year 2002 Budget Justifications written by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Energy development categories.
107 1 Hearings Energy And Water Development Appropriations For 2002 Part 4 2001
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Author :
language : en
Publisher:
Release Date : 2001
107 1 Hearings Energy And Water Development Appropriations For 2002 Part 4 2001 written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with categories.