Electronic and Nuclear Dynamics in Molecular Systems

Electronic and Nuclear Dynamics in Molecular Systems
Author: Yuichi Fujimura
Publisher: World Scientific
Total Pages: 195
Release: 2011
Genre: Science
ISBN: 981283723X

In recent years, there has been rapid growth in the research field of real-time observation of nuclear and electronic dynamics in molecules. Its time range extends from femtoseconds to attoseconds. This has been made possible by the development of both laser technology and time-dependent theoretical treatments. Indeed, this research field is arguably the most active one in molecular science, second only to femtosecond chemistry. The outcome of the research is expected to make an important contribution to physics, materials science and biology as well as chemistry. In this monograph, the fundamental theories and methods, as well as experimental methods and results, of real-time observation of both nuclear and electronic motions in molecular systems are described. It is suitable for researchers who want to make an active contribution to the new research field and for graduate students who are interested in ultra-fast nuclear and electron dynamics in molecular systems.

Electronic And Nuclear Dynamics In Molecular Systems

Electronic And Nuclear Dynamics In Molecular Systems
Author: Yuichi Fujimura
Publisher: World Scientific
Total Pages: 195
Release: 2011-06-20
Genre: Science
ISBN: 9814469165

In recent years, there has been rapid growth in the research field of real-time observation of nuclear and electronic dynamics in molecules. Its time range extends from femtoseconds to attoseconds. This has been made possible by the development of both laser technology and time-dependent theoretical treatments. Indeed, this research field is arguably the most active one in molecular science, second only to femtosecond chemistry. The outcome of the research is expected to make an important contribution to physics, materials science and biology as well as chemistry.In this monograph, the fundamental theories and methods, as well as experimental methods and results, of real-time observation of both nuclear and electronic motions in molecular systems are described. It is suitable for researchers who want to make an active contribution to the new research field and for graduate students who are interested in ultra-fast nuclear and electron dynamics in molecular systems.

Nuclear Architecture and Dynamics

Nuclear Architecture and Dynamics
Author: Christophe Lavelle
Publisher: Academic Press
Total Pages: 620
Release: 2017-10-27
Genre: Science
ISBN: 012803503X

Nuclear Architecture and Dynamics provides a definitive resource for (bio)physicists and molecular and cellular biologists whose research involves an understanding of the organization of the genome and the mechanisms of its proper reading, maintenance, and replication by the cell. This book brings together the biochemical and physical characteristics of genome organization, providing a relevant framework in which to interpret the control of gene expression and cell differentiation. It includes work from a group of international experts, including biologists, physicists, mathematicians, and bioinformaticians who have come together for a comprehensive presentation of the current developments in the nuclear dynamics and architecture field. The book provides the uninitiated with an entry point to a highly dynamic, but complex issue, and the expert with an opportunity to have a fresh look at the viewpoints advocated by researchers from different disciplines. - Highlights the link between the (bio)chemistry and the (bio)physics of chromatin - Deciphers the complex interplay between numerous biochemical factors at task in the nucleus and the physical state of chromatin - Provides a collective view of the field by a large, diverse group of authors with both physics and biology backgrounds

Attosecond Molecular Dynamics

Attosecond Molecular Dynamics
Author: Marc J J Vrakking
Publisher: Royal Society of Chemistry
Total Pages: 512
Release: 2018-08-31
Genre: Science
ISBN: 1788015134

Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump–probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called “post-Born-Oppenheimer dynamics”, where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.

Molecular Quantum Dynamics

Molecular Quantum Dynamics
Author: Fabien Gatti
Publisher: Springer Science & Business Media
Total Pages: 281
Release: 2014-04-09
Genre: Science
ISBN: 3642452906

This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Electron Dynamics in Molecular Interactions

Electron Dynamics in Molecular Interactions
Author: Frank Hagelberg
Publisher:
Total Pages: 925
Release: 2014
Genre: Science
ISBN: 9781848164871

This volume aims at a comprehensive introduction into the theory of nonadiabatic molecular processes an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. This very active and current field of research deals with molecular interactions involving transitions between electronic states, which occur typically in cases of reactive scattering between molecules, photoexcitation or strong vibronic and rotational coupling between electronic and nuclear degrees of freedom. The main objective of Electron Dynamics in Molecular Interactions is to provide a synoptic presentation of some very recent theoretical efforts and to contrast them with the more traditional models of nonadiabatic molecular processes. In these presented models derived from their quantum dynamical fundaments, their interrelations are discussed, and their characteristic applications to concrete chemical systems are also outlined. This volume also includes an assessment of the present status of electron dynamics and a report on novel developments to meet the current challenges in the field. There is a need for a systematic comparative treatise as nonadiabatic theories, which are of considerably higher complexity than the more traditional adiabatic approaches, are steadily gaining in importance. This volume addresses a broad readership ranging from physics or chemistry graduate students to specialists in the field of theoretical quantum dynamics.

Quantum Chemistry and Dynamics of Excited States

Quantum Chemistry and Dynamics of Excited States
Author: Leticia González
Publisher: John Wiley & Sons
Total Pages: 52
Release: 2021-02-01
Genre: Science
ISBN: 1119417759

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Vibrational Dynamics Of Molecules

Vibrational Dynamics Of Molecules
Author: Joel M Bowman
Publisher: World Scientific
Total Pages: 603
Release: 2022-06-14
Genre: Science
ISBN: 9811237921

Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.