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Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.
Advances in Quantum Chemistry
The first book dedicated to this new and powerful computational method begins with a comprehensive description of MCTDH and its theoretical background. There then follows a discussion of recent extensions of MCTDH, such as the treatment of identical particles, leading to the MCTDHF and MCTDHB methods for fermions and bosons. The third section presents a wide spectrum of very different applications to reflect the large diversity of problems that can be tackled by MCTDH. The result is handbook and ready reference for theoretical chemists, physicists, chemists, graduate students, lecturers and software producers.
This book contains contributions to the 172. WE-Heraeus-Seminar “Atoms and Molecules in Strong External Fields,” which took place April 7–11 1997 at the Phys- zentrum Bad Honnef (Germany). The designation “strong fields” applies to external static magnetic, and/or electric fields that are sufficiently intense to cause alterations in the atomic or molecular str- ture and dynamics. The specific topics treated are the behavior and properties of atoms in strong static fields, the fundamental aspects and electronic structure of molecules in strong magnetic fields, the dynamics and aspects of chaos in highly excited R- berg atoms in external fields, matter in the atmosphere of astrophysi...
Edited by Nobel Prize-winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. This stand-alone, special topics volume, edited by Gert D. Billing of the University of Copenhagen and Michael Baer of the Soreq Nuclear Research Center in Yavne, Israel, reports recent advances on the role of degenerate states in chemistry. Volume 124 collects innovative papers on "Complex States of Simple Molecular Systems," "Electron Nuclear Dynamics," "Conical Intersections and the Spin-Orbit Interaction," and many more related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.
The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
Ultrafast Phenomena XVI presents the latest advances in ultrafast science, including both ultrafast optical technology and the study of ultrafast phenomena. It covers picosecond, femtosecond and attosecond processes relevant to applications in physics, chemistry, biology, and engineering. Ultrafast technology has a profound impact in a wide range of applications, amongst them biomedical imaging, chemical dynamics, frequency standards, material processing, and ultrahigh speed communications. This book summarizes the results presented at the 16th International Conference on Ultrafast Phenomena and provides an up-to-date view of this important and rapidly advancing field.
This innovative text explores the cellular transport of organic cations, from functional and structural properties to pharmacological implications and psychiatric developments. The authoritative chapters introduce organic cation transporters and then proceed to discuss their mechanisms such as binding of substrates and inhibitors; their drug dispositions and toxicity; their relationships to genetic and pathophysiological variability; and their roles in endocrine, metabolic, and neurological systems. The final chapters delve into the use of animal models for the study of organic cation transporter function and their possible use in environmental cycling of pharmaceutical residues. This comprehensive volume unites integrative transporter physiology with structural and molecular biology, genetics, pharmacology and pathophysiology, offering a holistic approach to utilizing this novel technique in physiological contexts. It will prove invaluable reading for researchers and students in various areas of integrative, organ, cell and molecular physiology as well as pharmacologists and neurologists.
This book addresses some important open questions in this interdisciplinary field of research. In spite of its broad scope, ranging from the earliest evidence of life on earth to the search for extraterrestrial intelligence, the main focus is on chemical evolution. Once the macromolecules of life were formed, the evolution of the earliest life forms enhanced the importance of chirality. This led to the highly asymmetric environment of the macromolecules of the living cell the hallmark of life itself. The subject of chirality, in particular, is discussed in depth: the status of the weak force as the only true chiral influence is presented. A substantial number of papers review both the theore...