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

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 monograph describes the new quantum theory called the weakest bound electron theory (WBE theory) proposed by Prof. Neng-Wu Zheng and its applications. It starts with the fundamentals of quantum mechanics and then illustrates the key points of WBE theory and the mathematical expressions of WBE theory. Finally, it presents a wide range of applications of WBE theory to the chemical and physical properties of atoms and molecules, including energy levels, transition properties, the difference law of ionization energies etc. It appeals to a broad readership, particularly researchers and academics in chemistry, physics, and materials science.

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 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 book introduces a comprehensive framework tailored for dissecting complex systems across diverse disciplines. What defines a complex system? How can we harness information to quantify its order, structure, and intricacy? Delving into phenomena from the intricate processes in physical systems to the dynamic behaviours in cellular automata and pattern formation, readers will uncover the profound interplay between physics and information theory. This intricate relationship provides fresh insight into physical phenomena, reimagining them through the lens of information. Notably, the book demystifies how seemingly opposing forces¿rising order and increasing disorder¿coexist, ultimately shedding light on the second law of thermodynamics as an outcome of deterministic, reversible dynamics beneath the surface. Geared towards graduate students, this book presumes an undergraduate foundation in mathematics and physics, ensuring a deep, engaging exploration for its readers.

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.

"A lot of hard-won knowledge is laid out here in a brief but informative way. Every topic is well referenced, with citations from both the primary literature and relevant resources from the internet." Review of first edition from Nature Chemical BiologyWritten by the founders of the SPARK program at Stanford University, this book is a practical guide designed for professors, students and clinicians at academic research institutions who are interested in learning more about the drug development process and how to start transforming their basic research discoveries into novel drugs. Often many potentially transformative basic science discoveries are not pursued because they are deemed ¿too early¿ to attract industry interest. This comprehensive book lays out simple, relatively cost-effective things that academic researchers can do to advance their findings to the point that they can be tested in the clinic or attract more industry interest.Each chapter broadly discusses an important topic in drug development, from discovery, optimization and preclinical studies through clinical trial design, regulatory issues and marketing assessments. After the practical overview provided here, the reader is encouraged to consult more detailed texts on specific topics of interest.The SPARK model has been adopted in over 60 institutions on six continents, and the program has been honored with multiple awards including the 2020 Xconomy Award for Ecosystem Development, the 2020 Cures Within Reach Award for Patient Impact Research, and the 2022 California Life Sciences Pantheon Award for Academia, Non-Profits, & Research.The new edition updates every chapter with the latest developments since the 2014 publication of the first edition.

This book focuses on X-ray spectroscopy for chemical state analysis covering X-ray physics, spectroscopic characteristics used for functional and toxic materials, and the author's ideas related to X-ray experiments. This book also provides novel theoretical interpretations of X-ray spectra along with experimental techniques needed for both synchrotron radiation users and laboratory experimentalists. Presenting not only practical information, this book also covers basic knowledge of commercially available spectrometers and the basic physics of optics and electromagnetism related to X-rays. Furthermore, the author introduces the forgotten history of X-ray physics in the beginning of twentieth century. This book is of use for researchers studying catalysts, charge-transfer materials, surface characterization, and toxic trace elements via X-ray spectroscopy for chemical state analysis as well as quantitative analysis.

This book highlights important aspects of nonlinear dynamics of biophysical nanosystems, such as DNA, alpha helix, and microtubules. It presents the differences between the linear and nonlinear models in these molecules and includes interesting chapters on Soliton dynamics of the DNA molecule. This book is meant not only for researchers but also for both graduate and undergraduate students. Chapters include derivations, detailed explanations, and exercises for students. Therefore, the book is convenient to be used as a textbook in suitable courses.

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. 

The second edition of this textbook provides a more elaborate explanation of several important group-theoretical concepts in quantum chemistry, such as: the bra-ket conjugation relation, the connection between point groups and isometries, the practical use of subduction tables, the eigenvalues of Cayley graphs, and the symmetry of Slater determinants. A new chapter introduces the application of line and plane groups to the properties of nanostructured low-dimensional molecular systems. In addition, several extra study problems are inserted to illustrate group theory at work in molecular science. The book is of great interest to advanced undergraduate and graduate students, enabling them to put the tools of group theory into practice when studying chemical problems of their own research. More experienced researchers will find in this book useful leads to the mathematical aspects of their subject.

This book focuses on recent topics of quantum science in both physics and chemistry.  Until now, quantum science has not been fully discussed from the interdisciplinary vantage points of both physics and chemistry. This book, however, is written not only for theoretical physicists and chemists, but also for experimentalists in the fields of physical chemistry and condensed matter physics, as collaboration and interplay between construction of quantum theory, and experimentation has become more important. Tips for starting new types of research projects will be found in an understanding of cutting-edge quantum science. In Part I, quantum electronic structures are explained in cases of strongly correlated copper oxides and heavy elements. In Part II, quantum molecular dynamics is investigated by computational approaches and molecular beam experiments. In Part III, after lithium problem in big bang nucleosynthesis scenario is considered using supersymmetric standard model, quantum theories in atomic and molecular systems are reviewed.  Finally, in Part IV, the development of quantum computational method is introduced.  

This book reports the establishment of a single-atomic layer metal of In and a novel (In, Mg) ultrathin film on Si(111) surfaces. A double-layer phase of In called "e;rect"e; has been extensively investigated as a two-dimensional metal. Another crystalline phase called "e;hex"e; was also suggested, but it had not been established due to difficulty in preparing the sample. The author succeeded in growing the large and high-quality sample of the hex phase and revealed that it is a single-layer metal. The author also established a new triple-atomic layer (In, Mg) film with a nearly freestanding character by Mg deposition onto the In double layer. This work proposes a novel method to decouple ultrathin metal films from Si dangling bonds.The present study demonstrates interesting properties of indium itself, which is a p-block metal both with metallicity and covalency. In this book, readers also see principles of various surface analysis techniques and learn how to use them and analyze the results in the real systems. This book is useful to researchers and students interested in surface science, particularly ultrathin metal films on semiconductor surfaces.

This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.

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.

This book comprehensively reviews the epidemiology and surveillance strategies of Visceral Leishmaniasis, and the latest developments in disease diagnosis, drug discovery, and vaccine development. The initial chapters cover the epidemiology features and spatial distribution of Visceral Leishmaniasis. The book further discusses the manifestations of HIV-Visceral Leishmaniasis infection on the immunopathogenesis, diagnosis, and therapeutic response. It analyzes the role of different proteomic technologies in understanding the parasite development, survival, drug resistance mechanisms, host-pathogen interactions, and the development of new therapeutic approaches. The book concludes by discussing recent advancements in vaccine development for Visceral Leishmaniasis. It discusses the promising vaccine candidate, their developmental status, current challenges, and prospects for rational vaccine development against Leishmania. This book is an invaluable source of information for students, and researchers working to understand the Leishmania biology, and drug development.

This book is a monograph dedicated to hydrogen metallurgy technology in iron ore reduction in the world (mainly in China), aiming to accelerate the development of hydrogen metallurgy research and promote the low-carbon process in the iron and steel industry. This book mainly introduces the frontier theory and process technology of hydrogen metallurgy, focusing on the behavior and role of hydrogen in reducing iron ore. The specific contents include hydrogen production and storage technology, hydrogen direct reduction of iron oxide technology, hydrogen smelting reduction of iron oxide technology, plasma hydrogen reduction of iron oxide theory, and the behavior of hydrogen in blast furnace iron-making and sintering processes. This book provides a comprehensive and detailed description of the theories and process technologies involved in hydrogen metallurgy at the levels of fundamental theory, feasibility analysis, experimental studies, and industrial applications. This book can be usedas a reference for metallurgical engineering, iron, and steel metallurgy majors, as well as teachers and students, researchers, engineers, and enterprise staff interested in hydrogen and low-carbon metallurgy-related fields.

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 presents the physicochemical properties and structure of high-alumina slag in the ironmaking process. The book consists of seven chapters demonstrating the effect of Al2O3 on the properties and structure of slag. Based on experimental research and practical requirements, a revolutionary technical route for blast furnace smelting of high-alumina iron ore is proposed. The book presents the scientific basis and offers theoretical guidance for the large-scale utilization of high-alumina iron ore in ironmaking process. Therefore, it is of interest for not only academic researchers but also practitioners in this field.

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.