Ab Initio Methods in Quantum Chemistry, Volume 69, Part 2

Ab Initio Methods in Quantum Chemistry, Volume 69, Part 2

Author: K. P. Lawley

Publisher: John Wiley & Sons

Published: 2009-09-08

Total Pages: 600

ISBN-13: 047014338X

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The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.


Handbook of High-resolution Spectroscopy

Handbook of High-resolution Spectroscopy

Author: Martin Quack

Publisher: John Wiley & Sons

Published: 2011-09-26

Total Pages: 2236

ISBN-13: 0470066539

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The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications


Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

Author: Swapan Kumar Ghosh

Publisher: CRC Press

Published: 2020-06-16

Total Pages: 856

ISBN-13: 1482260689

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Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functio


Concepts and Methods in Modern Theoretical Chemistry

Concepts and Methods in Modern Theoretical Chemistry

Author: Swapan Kumar Ghosh

Publisher: CRC Press

Published: 2016-04-19

Total Pages: 489

ISBN-13: 1466505311

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Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co


Advances in Quantum Chemistry

Advances in Quantum Chemistry

Author:

Publisher: Academic Press

Published: 1999-02-15

Total Pages: 401

ISBN-13: 0080582591

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Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.


Theoretical Chemistry for Advanced Nanomaterials

Theoretical Chemistry for Advanced Nanomaterials

Author: Taku Onishi

Publisher: Springer Nature

Published: 2020-02-03

Total Pages: 547

ISBN-13: 9811500061

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This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.


Arene Chemistry

Arene Chemistry

Author: Jacques Mortier

Publisher: John Wiley & Sons

Published: 2015-11-30

Total Pages: 992

ISBN-13: 1118754980

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Organized to enable students and synthetic chemists to understand and expand on aromatic reactions covered in foundation courses, the book offers a thorough and accessible mechanistic explanation of aromatic reactions involving arene compounds. • Surveys methods used for preparing arene compounds and their transformations • Connects reactivity and methodology with mechanism • Helps readers apply aromatic reactions in a practical context by designing syntheses • Provides essential information about techniques used to determine reaction mechanisms


Energetic Materials

Energetic Materials

Author: John R. Sabin

Publisher: Academic Press

Published: 2014-02-10

Total Pages: 357

ISBN-13: 0128004509

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Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. - This volume presents a series of articles concerning current important topics in quantum chemistry. The invited articles are written by the best people in the field


Theoretical and Computational Photochemistry

Theoretical and Computational Photochemistry

Author: García Iriepa Cristina

Publisher: Elsevier

Published: 2023-04-21

Total Pages: 520

ISBN-13: 0323972225

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Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes


Quantum Nanosystems

Quantum Nanosystems

Author: Mihai V. Putz

Publisher: CRC Press

Published: 2014-09-19

Total Pages: 512

ISBN-13: 1482231603

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The need for economically feasible and multifunctional materials becomes more acute as the natural physical and chemical resources reveal either their limits or reveal the difficulties and increasing costs in storage, transport, and conversion. This reference presents the work from contributors from various fields, of various ages and from differen