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This work describes a phenomenological approach for modeling linear and nonlinear infrared spectroscopy of condensed phase chemical systems, focusing on applications to strongly hydrogen bonded complexes. To overcome the limitations inherent in common analytical models, I construct full time trajectories for spectroscopic variables, here the vibrational frequencies and transition dipole moments, and use these as inputs to calculate the system response to an applied electric field. This method identifies key dynamical variables, treats these stochastically, and then constructs trajectories of spectroscopic variables from these stochastic quantities through mappings. The correspondence of such fluctuating coordinates and spectroscopic observables is demonstrated for a number of simple cases not adequately addressed using current approximations, including liquid water, strong hydrogen bonds, and proton transfer reactions using ab initio calculations, model potentials, and molecular dynamics. Dynamical information is bestowed upon these trajectories through either a Langevin-like Brownian oscillator model for the bath, full molecular dynamics calculations, or experimentally motivated empirical formulae. Utilizing the semiclassical approximation for the linear and nonlinear response functions, these constructed trajectories give us the ability to numerically calculate nonlinear spectroscopy to examine phenomena previously difficult with other methods, including non-Gaussian dynamics, correlated occurrences, highly anharmonic potentials, and complex system-bath relationships.
Wave Optics in Infrared Spectroscopy starts where conventional books about infrared spectroscopy end. Whereas the latter are based on the Bouguer-Beer-Lambert law, the cornerstones of this book are wave optics and dispersion theory. This gap between both levels of theory is bridged to allow a seamless transition from one to the other. Based on these foundations, the reader is able to choose which level of theory is adequate for the particular problem at hand. Advanced topics like 2D correlation analysis, chemometrics and strong coupling are introduced and viewed from a wave optics perspective. Spectral mixing rules are also considered to better understand spectra of heterogeneous samples. Finally, optical anisotropy is examined to allow a better understanding of spectral features due to orientation and orientational averaging. This discussion is based on a 4 x 4 matrix formalism, which is used not only to simulate and analyze complex materials, but also to understand vibrational circular dichroism from a (semi-) classical point of view. Wave Optics in Infrared Spectroscopy is written as a tool to reunite the fragmented field of infrared spectroscopy. It will appeal to chemists, physicists, and chemical/optical engineers. Assists the reader (including those with less physical science backgrounds) in using more of the extensive benefits that infrared spectroscopy can provide by making them better aware and informed about the higher-level theory Built on wave optics and dispersion theory versus the Bouguer-Beer-Lambert law of conventional infrared spectroscopy literature Explains the limits of lower level of theory Provides a thorough introduction to more sophisticated topics, with a smooth transition from lower to higher level theory
The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.
Time consuming offline laboratory analysis and high cost hardware measurement techniques render difficulties in obtaining the important quality variables in real time application. Near-infrared (NIR) spectroscopy is widely used as a process analytical tool (PAT) in chemical processes, providing online estimation of the target properties which are often obtained by lab analysis. This thesis focuses on the model building, model structure (wavelength) selection and online model update for NIR applications. Time varying issue is solved by applying recursive adaptation methods and a novel recursive wavelength selection algorithm is proposed to adapt the model structure during online phase. The Just-in-time (JIT) modeling approach is adopted to model the nonlinear relationships between spectra and properties. A similarity criterion that utilizes input-output information is developed to search for most relevant samples from the database. Finally, the recursive algorithm and locally weighted algorithm are synthesized into the JIT framework in order to deal with both time varying and non-linearity issues of the process.
This book explores various state-of-the-art aspects behind the statistical analysis of neuroimaging data. It examines the development of novel statistical approaches to model brain data. Designed for researchers in statistics, biostatistics, computer science, cognitive science, computer engineering, biomedical engineering, applied mathematics, physics, and radiology, the book can also be used as a textbook for graduate-level courses in statistics and biostatistics or as a self-study reference for Ph.D. students in statistics, biostatistics, psychology, neuroscience, and computer science.
Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
In this work, the authors present a global perspective on the methods available for analysis and design of non-linear control systems and detail specific applications. They provide a tutorial exposition of the major non-linear systems analysis techniques followed by a discussion of available non-linear design methods.
This book gives an extensive description of the state-of-the-art in research on excited-state hydrogen bonding and hydrogen transfer in recent years. Initial chapters present both the experimental and theoretical investigations on the excited-state hydrogen bonding structures and dynamics of many organic and biological chromophores. Following this, several chapters describe the influences of the excited-state hydrogen bonding on various photophysical processes and photochemical reactions, for example: hydrogen bonding effects on fluorescence emission behaviors and photoisomerization; the role of hydrogen bonding in photosynthetic water splitting; photoinduced electron transfer and solvation dynamics in room temperature ionic liquids; and hydrogen bonding barrier crossing dynamics at bio-mimicking surfaces. Finally, the book examines experimental and theoretical studies on the nature and control of excited-state hydrogen transfer in various systems. Hydrogen Bonding and Transfer in the Excited State is an essential overview of this increasingly important field of study, surveying the entire field over 2 volumes, 40 chapters and 1200 pages. It will find a place on the bookshelves of researchers in photochemistry, photobiology, photophysics, physical chemistry and chemical physics.
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.