Advances in Theoretically Interesting Molecules (Advances in theoretically interesting molecules, #2)
Advances in Theoretically Interesting Molecules: A Research Annual, Volume 2 provides information pertinent to the dynamics of cyclooctatetraene ring inversion. This book deals with bridgehead olefins, which helps to shed light on structure-activity relationships for this most basic functional group. Organized into four chapters, this volume begins with an overview of the involvement of planar, delocalized transition states to account for bond shifting in cyclooctatetraenes, which faces explici...
Fourier Transform Spectrometry
by Sumner P Davis, Mark C Abrams, and James W Brault
Fourier Transform Spectrometry is of immediate use to those who use Fourier transform spectrometers in their research, or are considering their use. The authors' presentations enable readers to obtain a clear understanding of FTS, which is crucial to their studies and research. Due to the increasing complexity and commercialization of instrumentation, achieving optimum performance in research applications and automated usage can be challenging. For example, a thorough understanding of the instr...
Peptide Biosynthesis (Colloquium Neuropeptides) (Colloquium Series on Neuropeptides)
by Akina Hoshino and Iris Lindberg
The prohormone convertases (PC) 1/3 and 2 are calcium-activated eukaryotic subtilisins with low pH optima which accomplish the limited proteolysis of peptide hormone precursors within neurons and endocrine cells. In this lecture, we review the biochemistry, regulation, and roles of PC1/3 and 2 in disease, with an emphasis on the work published in the last 10 years. In the 20 years since their discovery, a great deal has been learned about their localization and cellular functions. Both PCs share...
Data Science in Chemistry (de Gruyter Textbook)
by Thorsten Gressling
The ever-growing wealth of information has led to the emergence of a fourth paradigm of science. This new field of activity - data science - includes computer science, mathematics and a given specialist domain. This book focuses on chemistry, explaining how to use data science for deep insights and take chemical research and engineering to the next level. It covers modern aspects like Big Data, Artificial Intelligence and Quantum computing.
In recent years, the continued technological advances have led to the spread of low-cost sensors and devices supporting crowdsourcing as a way to obtain observations of hydrological variables in a more distributed way than the classic static physical sensors. The main advantage of using these type of sensors is that they can be used not only by technicians but also by regular citizens. However, due to their relatively low reliability and varying accuracy in time and space, crowdsourced observati...
Advances in Quantum Chemistry (Advances in Quantum Chemistry)
by Erkki Brandas
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, and chemistry. With invited reviews written by leading international researchers, as well as regular thematic issues, each volume presents new results and provides a single vehicle for following progress in this interdisciplinary area. Volume 47 is a tribute in honor of Professor Osvaldo Goscinski. The volume will...
Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applica...
Computational Organometallic Chemistry
Computational methods have become an indispensible tool for elucidating the mechanism of organometallic reactions. This snapshot of state-of-the-art computational studies provides an overview of the vast field of computational organometallic chemistry. Authors from Asia, Europe and the US have been selected to contribute a chapter on their specialist areas. Topics addressed include: DFT studies on zirconium-mediated reactions, force field methods in organometallic chemistry, hydrogenation of π-s...
Biophysical and Computational Tools in Drug Discovery (Topics in Medicinal Chemistry, #37)
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spec...
The book provides a unique analysis of current air pollution in Germany by correlating results from chemical transport modelling and accumulation monitoring by moss.Results of most recent modelling of atmospheric concentration and deposition of the metal elements Cd, Hg and Pb are compared with the results of technical measurements and bioindication with mosses. These modelling results with status 2020 have a higher spatial resolution of 0.1° x 0.1° than the modelling results valid up to then...
Time-Resolved Photoionisation Studies of Polyatomic Molecules (Springer Theses)
by Martin Alex Bjornholst
This book explores how structure impacts the dynamics of organic molecules in an extensive and impressive range of femtosecond time-resolved experiments that are combined with state-of-the-art theoretical approaches. It explores an area of molecular dynamics that remains largely uncharted and provides an extraordinary overview, along with novel insights into the concept of the dynamophore – the functional group of ultrafast science. Divided into four parts, this book outlines both experimental...
Orbitals, terms, levels and states for free atoms and linear molecules provide a basis for the teaching of theoretical chemistry and spectroscopy. Together with the property of angular momentum, they illustrate many of the central attributes of quantum theory and are used throughout chemistry. This book is the first devoted exclusively to orbitals, terms, levels and states, and it describes in some detail the underlying physical structure and ideas. Mathematical explanations are not avoided comp...
Modeling Neural Circuits Made Simple with Python (Computational Neuroscience)
by Robert Rosenbaum
An accessible undergraduate textbook in computational neuroscience that provides an introduction to the mathematical and computational modeling of neurons and networks of neurons. Understanding the brain is a major frontier of modern science. Given the complexity of neural circuits, advancing that understanding requires mathematical and computational approaches. This accessible undergraduate textbook in computational neuroscience provides an introduction to the mathematical and computational mo...
OpenGeoSys Tutorial (SpringerBriefs in Earth System Sciences)
by Agnes Sachse, Erik Nixdorf, Eunseon Jang, Karsten Rink, Thomas Fischer, Beidou Xi, Christof Beyer, Sebastian Bauer, Marc Walther, and Yuanyuan Sun
This book explores the application of the open-source software OpenGeoSys (OGS) for hydrological numerical simulations concerning conservative and reactive transport modeling. It provides general information on the hydrological and groundwater flow modeling of a real case study and step-by-step model set-up with OGS, while also highlighting related components such as the OGS Data Explorer. The material is based on unpublished manuals and the results of a collaborative project between China and G...
Protein-Ligand Interactions and Drug Design (Methods in Molecular Biology, #2266)
This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery o...
Crystal Engineering The Design and Application of Functional Solids (NATO Science Series C, #539)
This is the book of the ftrst ever International meeting dedicated entirely to Crystal th th Engineering, which occurred during 9 _20 September, 1996. It is thus entirely appropriate that it was a NATO Advanced Science Institute, and that the speakers represented the ofthe presentations, the good leading lights in the fteld from around the world. The quality humour of the speakers, the responsive, interactative audience, the wonderful setting, the outstanding food and the occasional hurricane al...
Chaired by K Wüthrich (Nobel Laureate in Chemistry, 2002) and co-chaired by B Feringa (Nobel Laureate in Chemistry, 2016), this by-invitation-only conference gathered around 40 participants, who are well-recognized leaders in the diverse field of Chemistry. The highlights of the Conference Proceedings include short prepared statements by all the participants, and the recordings of lively discussions on the current and future perspectives in the field of chemistry, with topics ranging from renewa...
Big Practical Guide To Computer Simulations (2nd Edition)
by Alexander K Hartmann
This book teaches you all necessary (problem-independent) tools and techniques needed to implement and perform sophisticated scientific numerical simulations. Thus, it is suited for undergraduate and graduate students who want to become experts in computer simulations in Physics, Chemistry, Biology, Engineering, Computer Science and other fields.
Non-covalent Interactions in Quantum Chemistry and Physics
Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermo...
This 2-volume set provides the reader with a basic understanding of the foundational concepts pertaining to the design, synthesis, and applications of conjugated organic materials used as organic semiconductors, in areas including organic photovoltaic devices, light-emitting diodes, field-effect transistors, spintronics, actuation, bioelectronics, thermoelectrics, and nonlinear optics.While there are many monographs in these various areas, the emphasis here is both on the fundamental chemistry a...
Systems Biology Modelling and Analysis
Systems Biology Modelling and Analysis Describes important modelling and computational methods for systems biology research to enable practitioners to select and use the most suitable technique Systems Biology Modelling and Analysis provides an overview of state-of-the-art techniques and introduces related tools and practices to formalize models and automate reasoning for systems biology. The authors present and compare the main formal methods used in systems biology for modelling biological n...