Excitation Energies and Properties of Open-Shell Singlet Molecules PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Excitation Energies and Properties of Open-Shell Singlet Molecules PDF full book. Access full book title Excitation Energies and Properties of Open-Shell Singlet Molecules by Masayoshi Nakano. Download full books in PDF and EPUB format.
Author: Masayoshi Nakano Publisher: Springer ISBN: 3319081209 Category : Science Languages : en Pages : 129
Book Description
This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.
Author: Masayoshi Nakano Publisher: Springer ISBN: 3319081209 Category : Science Languages : en Pages : 129
Book Description
This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.
Author: Abby L. Parrill Publisher: John Wiley & Sons ISBN: 1119356008 Category : Science Languages : en Pages : 392
Book Description
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise
Author: Qian Miao Publisher: John Wiley & Sons ISBN: 3527338470 Category : Science Languages : en Pages : 356
Book Description
The first book of its kind to focus on the chemistry of this promising class of molecules. Edited by an innovator in the field, who has gathered an international team of well-established experts, this is a comprehensive overview of the rapidly developing field of polycyclic (hetero)arenes, specifically highlighting on their molecular design and the latest synthetic procedures, as well as chemical and physical properties. Each chapter is dedicated to a specific compound class, the first eight covering polycyclic arenes, including both planar and non-planar conjugated molecules, while chapters nine to twelve deal with polycylic heteroarenes according to the heteroatoms, namely N, B, S and P. Important current and emergent applications in the field are also discussed, ranging from molecular sensors to electronic devices. The result is an essential reference for researchers in synthetic and physical organic chemistry, supramolecular chemistry, and materials science.
Author: Jishan Wu Publisher: CRC Press ISBN: 1000565254 Category : Science Languages : en Pages : 638
Book Description
π-Conjugated molecules with an even number of π-electrons usually have a closed-shell ground state. However, recent studies have demonstrated that a certain type of molecules could show open-shell singlet ground state and display diradical-like (diradicaloid) behavior. Their electronic structure can be understood in terms of the “diradical character” and “aromaticity” concepts. They display very different electronic properties from traditional closed-shell π-conjugated molecules and could be used as next-generation molecular materials. This book provides a comprehensive review on the chemistry, physics, and material applications of open-shell singlet diradicaloids. Particularly, it elaborates the fundamental structure–diradical character–electronic property relationships both theoretically and experimentally. The book has been written by leading scientists in the field from Japan, Germany, Spain, Italy, China, and Singapore.
Author: Yoshito Tobe Publisher: Springer ISBN: 3319933027 Category : Science Languages : en Pages : 283
Book Description
The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.
Author: Delano Pun Chong Publisher: World Scientific ISBN: 9789810231606 Category : Mathematics Languages : en Pages : 344
Book Description
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.
Author: Silvia Diez-Gonzalez Publisher: Royal Society of Chemistry ISBN: 1782626816 Category : Science Languages : en Pages : 637
Book Description
In less than 20 years N-heterocyclic carbenes (NHCs) have become well-established ancillary ligands for the preparation of transition metal-based catalysts. This is mainly due to the fact that NHCs tend to bind strongly to metal centres, avoiding the need of excess ligand in catalytic reactions. Also, NHC‒metal complexes are often insensitive to air and moisture, and have proven remarkably resistant to oxidation. This book showcases the wide variety of applications of NHCs in different chemistry fields beyond being simple phosphine mimics. This second edition has been updated throughout, and now includes a new chapter on NHC‒main group element complexes. It covers the synthesis of NHC ligands and their corresponding metal complexes, as well as their bonding and stereoelectronic properties and applications in catalysis. This is complemented by related topics such as organocatalysis and biologically active complexes. Written for organic and inorganic chemists, this book is ideal for postgraduates, researchers and industrialists.
Author: Hari Singh Nalwa Publisher: CRC Press ISBN: 0429611617 Category : Technology & Engineering Languages : en Pages : 896
Book Description
The field of nonlinear optics emerged three decades ago with the development of the first operating laser and the demonstration of frequency doubling phenomena. These milestone discoveries not only generated much interest in laser science, but also set the stage for future work on nonlinear optics. This book presents an excellent overview of the exciting new advances in nonlinear optical (NLO) materials and their applications in emerging photonics technologies. It is the first reference source available to cover every NLO material published through 1995. All theoretical approaches, measurement techniques, materials, technologies, and applications are covered. With more than 1,800 bibliographic citations, 324 figures, 218 tables, and 812 equations, this book is an invaluable reference source for graduate and undergraduate students, researchers, scientists and engineers working in academia and industries in chemistry, solid-state physics, materials science, optical and polymer engineering, and computational science.
Author: Mahmood Aliofkhazraei Publisher: CRC Press ISBN: 1466591323 Category : Science Languages : en Pages : 719
Book Description
Discover the Unique Electron Transport Properties of GrapheneThe Graphene Science Handbook is a six-volume set that describes graphene's special structural, electrical, and chemical properties. The book considers how these properties can be used in different applications (including the development of batteries, fuel cells, photovoltaic cells, and s
Author: Masayoshi Nakano
Author: Masayoshi Nakano
Author: Abby L. Parrill
Author: Qian Miao
Author: Jishan Wu
Author: Yoshito Tobe
Author: Delano Pun Chong
Author: Silvia Diez-Gonzalez
Author: Danylo Kats
Author: Hari Singh Nalwa
Author: Mahmood Aliofkhazraei