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Author: Olivier Dulieu
Publisher: Royal Society of Chemistry
ISBN: 1788013557
Category : Science
Languages : en
Pages : 692
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Book Description
Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of techniques to prepare cold and ultracold molecules and ions, to store them in optical lattices or in charged quasicristalline structures, and to use them in crossed or merged beam experiments have opened many new possibilities to study the most fundamental aspects of molecular interactions. At the same time, theoretical work has made progress in tackling these problems and accurately describing quantum effects in complex systems, and in proposing viable options to control chemical reactions at ultralow energies. Through tutorials on both the theoretical and experimental aspects of research in cold and ultracold molecular collisions, this book provides advanced undergraduate students, graduate students and researchers with the foundations needed to understand this exciting field.
Author: Olivier Dulieu
Publisher: Royal Society of Chemistry
ISBN: 1788013557
Category : Science
Languages : en
Pages : 692
Get Book Here
Book Description
Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of techniques to prepare cold and ultracold molecules and ions, to store them in optical lattices or in charged quasicristalline structures, and to use them in crossed or merged beam experiments have opened many new possibilities to study the most fundamental aspects of molecular interactions. At the same time, theoretical work has made progress in tackling these problems and accurately describing quantum effects in complex systems, and in proposing viable options to control chemical reactions at ultralow energies. Through tutorials on both the theoretical and experimental aspects of research in cold and ultracold molecular collisions, this book provides advanced undergraduate students, graduate students and researchers with the foundations needed to understand this exciting field.
Author: Olivier Dulieu
Publisher: Royal Society of Chemistry
ISBN: 1782625976
Category : Science
Languages : en
Pages : 692
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Book Description
Explores the theoretical and experimental aspects of cold and ultracold molecular collisions, for students and researchers in theoretical chemistry and chemical reaction/molecular dynamics.
Author: Kasra Amini
Publisher: Royal Society of Chemistry
ISBN: 1837671583
Category : Science
Languages : en
Pages : 567
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Book Description
Since the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phase molecules and condensed matter with sub-atomic spatial resolution. Scattering techniques can also provide valuable observables of the fundamental properties of electrons in matter such as an electron’s spin and its energy. In recent years, significant technological developments in both X-ray and electron scattering have paved the way to time-resolved analogues capable of capturing real-time snapshots of transient structures undergoing a photochemical reaction. Structural Dynamics with X-ray and Electron Scattering is a two-part book that firstly introduces the fundamental background to scattering theory and photochemical phenomena of interest. The second part discusses the latest advances and research results from the application of ultrafast scattering techniques to imaging the structure and dynamics of gas-phase molecules and condensed matter. This book aims to provide a unifying platform for X-ray and electron scattering.
Author: Alkwin Slenczka
Publisher: Springer Nature
ISBN: 303094896X
Category : Science
Languages : en
Pages : 590
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Book Description
This open access book covers recent advances in experiments using the ultra-cold, very weakly perturbing superfluid environment provided by helium nanodroplets for high resolution spectroscopic, structural and dynamic studies of molecules and synthetic clusters. The recent infra-red, UV-Vis studies of radicals, molecules, clusters, ions and biomolecules, as well as laser dynamical and laser orientational studies, are reviewed. The Coulomb explosion studies of the uniquely quantum structures of small helium clusters, X-ray imaging of large droplets and electron diffraction of embedded molecules are also described. Particular emphasis is given to the synthesis and detection of new species by mass spectrometry and deposition electron microscopy.
Author: Stefano Falcinelli
Publisher: Frontiers Media SA
ISBN: 2889634302
Category :
Languages : en
Pages : 345
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Book Description
Author: Dongda Zhang
Publisher: Royal Society of Chemistry
ISBN: 1837670188
Category : Science
Languages : en
Pages : 342
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Book Description
Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering. In particular, the integration of machine learning and first-principle models has demonstrated significant potential and success in the discovery of (bio)chemical kinetics, prediction and optimisation of complex reactions, and scale-up of industrial reactors. Summarising the latest research and illustrating the current frontiers in applications of hybrid modelling for chemical and biochemical reaction engineering, Machine Learning and Hybrid Modelling for Reaction Engineering fills a gap in the methodology development of hybrid models. With a systematic explanation of the fundamental theory of hybrid model construction, time-varying parameter estimation, model structure identification and uncertainty analysis, this book is a great resource for both chemical engineers looking to use the latest computational techniques in their research and computational chemists interested in new applications for their work.
Author: Koichi Ohno
Publisher: Royal Society of Chemistry
ISBN: 1839167750
Category : Science
Languages : en
Pages : 255
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Book Description
Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave. Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.
Author: Sason Shaik
Publisher: Royal Society of Chemistry
ISBN: 1839163046
Category : Science
Languages : en
Pages : 447
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Book Description
Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.
Author: Johannes Kästner
Publisher: Royal Society of Chemistry
ISBN: 1839160381
Category : Science
Languages : en
Pages : 398
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Book Description
Quantum tunnelling is one of the strangest phenomena in chemistry, where we see the wave nature of atoms acting in “impossible” ways. By letting molecules pass through the kinetic barrier instead of over it, this effect can lead to chemical reactions even close to the absolute zero, to atypical spectroscopic observations, to bizarre selectivity, or to colossal isotopic effects. Quantum mechanical tunnelling observations might be infrequent in chemistry, but it permeates through all its disciplines producing remarkable chemical outcomes. For that reason, the 21st century has seen a great increase in theoretical and experimental findings involving molecular tunnelling effects, as well as in novel techniques that permit their accurate predictions and analysis. Including experimental, computational and theoretical chapters, from the physical and organic to the biochemistry fields, from the applied to the academic arenas, this new book provides a broad and conceptual perspective on tunnelling reactions and how to study them. Quantum Tunnelling in Molecules is the obligatory stop for both the specialist and those new to this world.
Author: Marc J J Vrakking
Publisher: Royal Society of Chemistry
ISBN: 1782629955
Category : Science
Languages : en
Pages : 512
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Book Description
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.
