Kvantekemi og teoretisk kemi

This volume commemorates the scientific contributions of Detlef Dürr (1951¿2021) to foundational questions of physics. It presents new contributions from his former students, collaborators, and colleagues about their current research on topics inspired or influenced by Dürr. These topics are drawn from physics, mathematics, and philosophy of nature, and concern interpretations of quantum theory, new developments of Bohmian mechanics, the role of typicality, quantum physics in relativistic space-time, classical and quantum electrodynamics, and statistical mechanics. The volume thus also gives a snapshot of present research in the foundations of physics.

This textbook is intended for undergraduate and graduate students pursuing courses in chemistry and allied fields. It includes fundamental concepts, equations involved in organic reactions, chemical bonds (ionic and covalent bonds), hybridization, representation of a chemical reaction and mechanism of organic reactions. The book also discusses the displacement of bonding electrons involving inductive effect, electromeric effect, mesomeric effect, hyperconjugative effect and resonance. A number of organic reactions involving formation of intermediates such as carbocations, carbanions, free radicals, carbenes, nitrenes and benzynes have also been included. It also discusses different types of reagents involved in a chemical reactions along with types of additional reactions and its detailed mechanism. The book also includes the use of pedagogical elements such as multiple choice questions and end of chapter exercises to aid self-learning among students

Therapeutic macromolecules and biologics have gained increasing importance in the last decade. Pulmonary and intranasal delivery of these therapeutic modalities, which have poor oral bioavailability, could constitute an attractive, non-invasive alternative to parenteral delivery. They can be considered for either topical use for treating diseases affecting the airways or for systemic use for treating a variety of other diseases. Therefore, this book is a readable, thoughtful, and useful guide on the latest research developments and the best options that people involved with pulmonary and intranasal route of administration and biologically active agents can bring to their practices. Furthermore, it explores the underlying scientific rationale for the strategies applied to overcome drug delivery challenges and provides insights to inspire further research in this growing area.

This book explores recent progress in RNA secondary, tertiary structure prediction, and its application from an expansive point of view. Because of advancements in experimental protocols and devices, the integration of new types of data as well as new analysis techniques is necessary, and this volume discusses additional topics that are closely related to RNA structure prediction, such as the detection of structure-disrupting mutations, high-throughput structure analysis, and 3D structure design. Written for the highly successful Methods in Molecular Biology series, chapters feature the kind of detailed implementation advice that leads to quality research results. Authoritative and practical, RNA Structure Prediction serves as a valuable guide for both experimental and computational RNA researchers.

This book provides a comprehensive overview of Nuclear Magnetic Resonance (NMR) theory, its applications, and advanced techniques to improve the quality and speed of NMR data acquisition. In this book, the author expands his outstanding Ph.D. thesis and provides a valuable resource for researchers, professionals, and students in the field of NMR spectroscopy.The book covers quantum mechanics basics, and topics like density operators, pulse sequences, 1D pulse acquisition, INEPT (Insensitive nuclei enhancement by polarization transfer), product operators, and 2D NMR principles. It also explores innovative experiments like States HSQC (Heteronuclear Single Quantum Coherence) and echo-antiecho HSQC with gradients.In the subsequent chapters, the author discusses Pure Shift NMR, including PSYCHE (Pure Shift Yielded by Chirp Excitation) and its optimizations, such as waveform parameterization and time-reversal methods. The 'Discrete PSYCHE' approach and Ultrafast PSYCHE-iDOSY (Diffusion-ordered spectroscopy) are also highlighted.This book presents the POISE (Parameter Optimisation by Iterative Spectral Evaluation) software for real-time NMR experiment optimization, including pulse width calibration and Ernst angle optimization, and demonstrates applications across various NMR experiments.Lastly, the book examines accelerated 2D NMR data collection and the NOAH (NMR by Ordered Acquisition using 1H detection) supersequences, emphasizing automated pulse program creation using GENESIS (GENEration of Supersequences In Silico). Covered NMR experiments include 13C sensitivity-enhanced HSQC, 15N HMQC (Heteronuclear Multiple Quantum Coherence), dual HSQC, HSQC-TOCSY (Total Correlation Spectroscopy), HMBC (Heteronuclear Multiple Bond Correlation), and ADEQUATE (Adequate Sensitivity Double-Quantum Spectroscopy).

This thesis describes how the rich internal degrees of freedom of molecules can be exploited to construct the first ¿clock¿ based on ultracold molecules, rather than atoms. By holding the molecules in an optical lattice trap, the vibrational clock is engineered to have a high oscillation quality factor, facilitating the full characterization of frequency shifts affecting the clock at the hertz level. The prototypical vibrational molecular clock is shown to have a systematic fractional uncertainty at the 14th decimal place, matching the performance of the earliest optical atomic lattice clocks. As part of this effort, deeply bound strontium dimers are coherently created, and ultracold collisions of these Van der Waals molecules are studied for the first time, revealing inelastic losses at the universal rate. The thesis reports one of the most accurate measurements of a molecule¿s vibrational transition frequency to date. The molecular clock lays the groundwork for explorations into terahertz metrology, quantum chemistry, and fundamental interactions at atomic length scales.

This book is a sequel of The Physics of Quantum Well Infrared Photodetectors (1997), which covered the basic physics of QWIPs. In the intervening 27 years, QWIP properties pertinent to infrared detection are much better understood, and QWIP technology has become a mainstream, widely deployed infrared technology. The main progress is the ability to know the QWIP absorption quantum efficiency quantitatively through rigorous electromagnetic modeling. The lack of theoretical prediction has impeded QWIP development for a long time. Generally, an arbitrary choice of detector structures yields substantial variations of absorption properties, and QWIP was regarded as a low quantum efficiency detector. With the advent of electromagnetic modeling, quantum efficiency of any detector geometry can be known exactly and be optimized to attain a large satisfactory value. Consequently, all properties of QWIPs are predictable, not unlike prevailing silicon devices. This unique characteristic enables QWIP to be the most manufacturable long wavelength infrared technology in mass production. This book by K K Choi, a co-inventor of QWIPs, will capture this exciting development.Based on the materials expounded in the book, the reader will know key performance metrics in infrared detection, in-depth knowledge of QWIP material and structural designs, array production, its application, and practical knowledge of electromagnetic modeling. In addition, the book will describe using micro- and nano-structures to enhance the emission properties of active and passive optical emitters, similar to detectors. The application of rigorous electromagnetic modeling to optical emitters is new to the optoelectronic community. The resonator-pixel emitter structure with its modeling method will no doubt be able to attract substantial academic and industrial attention in years to come.

This book undertakes an extensive exploration of manganese-based compounds, such as T¿¿¿SrxMnO¿ (T = La, Pr; x = 0.35, 0.25) using density functional theory and Monte Carlo simulations with a focus on understanding their electronic, magnetic, and magnetocaloric properties. Bä¿¿SrxFeO¿ (x = 0, 0.2) is also studied via different approximations, offering a comparative perspective. In addition, the book looks at the influence of magnetism using Monte Carlo simulations, revealing crucial parameters and examining the GdCrO¿ system through DFT and Monte Carlo simulation, shedding light on recent experimental observations. Additionally, Monte Carlo studies investigate magnetic and magnetocaloric features of Sr¿FeMoO¿, LäSrMn¿O¿ bilayer manganite, perovskite ferromagnetic thin films' surface effects, and SmFe¿¿¿MnxO¿ perovskite. In essence, this book significantly advances our comprehension of magnetic and magnetocaloric phenomena across diverse materials and is well-suited for both experimentalists and computational researchers working in this field.

This book consists of chapters written by international experts on various aspects of single molecule toroics (SMTs).The chapters cover a broad range of relevant topics and highlight the latest advances performed in the field. An up-to-date overview of the emerging SMT architectures is presented while particular attention is given to not only the magnetism and relaxation effects involved but also to the respective applications in advanced electronics and memory devices. The role that lanthanides play -especially that of dysprosium- is discussed, while a thorough analysis using theoretical/ab initio calculations is provided. Since SMTs have grown out of single molecule magnetism (SMM), it is an expanding and topical subject and the present book will engender excitement and interest amongst chemists, physicists, theoreticians and materials scientists. The volume will be of great interest to researchers and graduates working on this topic and particularly those involved in lanthanide chemistry, magnetism and theory. 

This book explains how peptide-based drug design works, what steps are needed to develop a peptide-based therapeutic, and challenges in synthesis as well as regulatory issues.  It covers the design concept of peptide therapeutics from fundamental principles using structural biology and computational approaches. The chapters are arranged in a linear fashion. A fresh graduate or a scientist who works on small molecules can use this to follow the design and development of peptide therapeutics to use as understanding the basic concepts. Each chapter is written by experts from academia as well as industry. Rather than covering extensive literature, the book provides concepts of design, synthesis, delivery, as well as regulatory affairs and manufacturing of peptides in a systematic way with examples in each case. The book can be used as a reference for a pharmaceutical or biomedical scientist or graduate student who wants to pursue their career in peptide therapeutics. Some chapters will be written as a combination of basic principles and protocol so that scientists can adopt these methods to their research work. The examples provided can be used to perform peptide formulation considerations for the designed peptides. The book has nine chapters, and each chapter can be read as an independent unit on a particular concept.

Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals.

New materials and manufacturing techniques are emerging with potential to address the challenges associated with the manufacture of pharmaceutical systems that will teach new tricks to old drugs. 3D printing (3DP) is a technique that can used for the manufacturing of dosage forms, and especially targeting paediatric and geriatric formulations, as permits the fabrication of high degrees of complexity with great reproducibility, in a fast and cost-effective fashion, and offers a new paradigm for the direct manufacture of personalised dosage forms. The book is covering the basics behind each additive manufacturing (AM) method, current applications in pharmaceutics for each 3DP method, and case studies (examples) from a teaching perspective, targeting undergraduate (UG) and postgraduate (PG) students. A unique to this book is the integration of studies based upon the use of different AM technologies, which designed to reinforce importance printing parameters and material considerations. The book includes case studies or multiple-choice questions (MCQs), which allow application of the content in a flipped-classroom.

This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.

This brief introduces the reader to the topic of superhalogens, a special class of atomic clusters that can potentially mimic the behavior of halogen atoms. It provides an introduction to the history of superhalogens, their conceptualization, and experimental confirmation and discusses in detail their properties and various applications. Some of the applications analyzed in the text include their potential use in the design of superacids, electrolytes for Li-ion batteries, and organic superconductors as well as their use in ionic liquids. The latest developments in the field are also presented. This brief is of great interest to graduates and researchers working at the interface of chemistry, physics, and materials science.

The textbook is intended for the undergraduate and postgraduate students of chemistry, biology and medicine. It covers diverse topics of biophysical chemistry ranging from the structure of cells, lipids, and proteins to nonequilibrium thermodynamics, enzyme catalysis, and fast reaction kinetics. The book discusses the fundamental structural concepts in the first part and provides a systematic account of different experimental techniques such as chromatography, electrophoresis, and gel filtration that are extensively employed in biochemical research in the second part. It also includes typical applications using NMR, ESR, and SPR to comprehend the power of spectroscopic tools in biophysical chemistry. This textbook also deals with advanced topics of entropy production and biosensors. It consists of a large number of schematic diagrams as well as tabular compilations of kinetic, electrochemical, and thermochemical data. It includes multiple-choice questions, numerical examples, and descriptive questions in various chapters to aid self-learning among students. In view of the diverse coverage of topics, this textbook is a valuable asset to undergraduate and postgraduate students. It is also a useful reference for researchers and professionals in chemistry, biology, and medicine.

This book introduces the background of scattering theory and discusses its latest applications to imaging ultrafast structural dynamics in gas-phase molecules and condensed matter.

Chemische Bindung und Spektroskopie sind sehr wichtige Themen der Chemie. Ein Verständnis von diesen ist nicht ohne ein Verständnis der Quantentheorie möglich, und deswegen ist eine Einführung in Quantentheorie und deren Anwendungen für Chemiestudierende essentiell. Das vorliegende Lehrbuch bietet eine solche Einführung an, die sich für ein Bachelorkurs in einem Semester im 2ten Studienjahr geeignet ist, und die wenige Vorkenntnisse verlangt. Das Buch bringt zuerst eine Einführung in Grundlagen der Quantentheorie, und anschließend wird sie für verschiedene, chemisch relevante Systeme verwendet. Vor allem werden die elektronischen Eigenschaften von Atomen und Molekülen sowie die Grundlagen der chemischen Bindungen behandelt. Letztendlich werden auch die Grundlagen der verschiedenen, sehr häufig eingesetzten Methoden der Computerrechnungen behandelt, womit Eigenschaften von Atomen, Molekülen und Kristallen berechnet werden können. Solche Rechnungen sind heutzutage Standard der chemischen Forschung.

This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research.Chapters "e;MLatom 2: An Integrative Platform for Atomistic Machine Learning"e; and "e;Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol"e; are available open access under a CC BY 4.0 License via link.springer.com.

Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions. It provides a theoretical/computational framework based on quantum chemistry and addresses key questions in which detailed analysis and precise predictions are always required. The sophisticated molecular recognition of various natural biological materials has been used in the formation of a complex network of structures potentially useful for a variety of pharmaceutical applications. They offer solutions to many of the obstacles that need to be overcome, with accuracy not feasible with the technologies usually available in materials science. Important common challenges presented in this book are aspects related to the biology of cancer using our immunological checking points, specialized proteins that act as brakes in the immune system, allowing it to recognize and attack more efficiently only the cancer cells, avoiding the destruction of healthy cells as in conventional chemotherapy and radiotherapy treatments. This book is devoted to this burgeoning area of Nanobiotechnology for oncological drugs and will be valuable in covering the new developments that have occurred in the last decade or so. It is aimed at graduate students, faculty members and other researchers in physics, chemistry, biology, pharmacology, and medicine.

This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-SMILES is a sequence of special symbols-codes that reflect molecular features and codes of experimental conditions. SMILES and quasi-SMILES serve as a basis to develop QSPR/QSAR as well Nano-QSPR/QSAR via the Monte Carlo calculation that provides the so-called optimal descriptors for QSPR/QSAR models. The book presents a reliable technology for developing Nano-QSPR/QSAR while it also includes the description of the algorithms of the Monte Carlo optimization. It discusses the theory and practice of the technique of variational authodecoders (VAEs) based on SMILES and analyses in detail the index of ideality of correlation (IIC) and the correlation intensity index (CII) which are new criteria for the predictive potential of the model. The mathematical apparatus used is simple so that students of relevant specializations can easily follow. This volume is a valuable contribution to the field and will be of great interest to developers of models of physicochemical properties and biological activity, chemical technologists, and toxicologists involved in the area of drug design.

This book comprehensively reviews assorted types of coatings, their applications, and various strategies employed by several scientists and researchers to fabricate them. Exclusively, the recent progress in computational strategies that are helpful to optimize the best suitable coating formulation before one goes for the real-time fabrication has been discussed in detail. And this book is also intended to shed light on the computational modeling techniques that are used in the characterization of various coating materials. It covers mechanisms, salient features, formulations, important aspects, and case studies of coatings utilized for various applications. The latest research in this area as well as possible avenues of future research is also highlighted to encourage the researchers.