Excitation Energies and Properties of Open-Shell Singlet Molecules

Excitation Energies and Properties of Open-Shell Singlet Molecules
Author: Masayoshi Nakano
Publisher: Springer
Total Pages: 129
Release: 2014-08-02
Genre: Science
ISBN: 3319081209

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.

Polycyclic Arenes and Heteroarenes

Polycyclic Arenes and Heteroarenes
Author: Qian Miao
Publisher: John Wiley & Sons
Total Pages: 356
Release: 2015-12-21
Genre: Science
ISBN: 3527338470

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.

Diradicaloids

Diradicaloids
Author: Jishan Wu
Publisher: CRC Press
Total Pages: 638
Release: 2022-04-01
Genre: Science
ISBN: 1000565254

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.

Graphene Science Handbook

Graphene Science Handbook
Author: Mahmood Aliofkhazraei
Publisher: CRC Press
Total Pages: 719
Release: 2016-04-27
Genre: Science
ISBN: 1466591323

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

Fundamentals of Time-Dependent Density Functional Theory

Fundamentals of Time-Dependent Density Functional Theory
Author: Miguel A.L. Marques
Publisher: Springer Science & Business Media
Total Pages: 573
Release: 2012-01-20
Genre: Science
ISBN: 3642235174

There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706: “This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007) “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)

Solvation Effects on Molecules and Biomolecules

Solvation Effects on Molecules and Biomolecules
Author: Sylvio Canuto
Publisher: Springer Science & Business Media
Total Pages: 536
Release: 2010-07-03
Genre: Science
ISBN: 1402082703

This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.

Molecular Electronic-Structure Theory

Molecular Electronic-Structure Theory
Author: Trygve Helgaker
Publisher: John Wiley & Sons
Total Pages: 949
Release: 2014-08-11
Genre: Science
ISBN: 1119019559

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Physical Organic Chemistry of Quinodimethanes

Physical Organic Chemistry of Quinodimethanes
Author: Yoshito Tobe
Publisher: Springer
Total Pages: 283
Release: 2018-07-03
Genre: Science
ISBN: 3319933027

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.

Chemistry of Carbon Nanostructures

Chemistry of Carbon Nanostructures
Author: Klaus Muellen
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 330
Release: 2017-06-12
Genre: Science
ISBN: 3110284642

Chemistry of Carbon Nanostructures aims to present the current state-of-the-art synthesis and application of carbon materials like nano diamonds, ribbons and graphene-like structures in science and engineering. Edited by Professor Klaus Müllen, who received the Adolf von Bayer Medal for his contribution to Carbon Chemistry, and Xinliang Feng, this book combines outstanding contributions by a renowned international team of experts. The authors discuss chemical aspects of carbon nanostructures, their synthesis, functionalization and design strategies for defi ned applications. Recent advances in carbon nanomembranes, molecule-assisted ultrasound-induced liquid-phase exfoliation of graphene, and solution synthesis of graphene nanoribbons and biological application of nanodiamonds are highlighted topics. This book provides an excellent reference on the chemistry of carbon nanostructures for Chemists, Materials Scientists, Condensed-matter Physicists, Surface Scientists, and Engineers.