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Quantum & theoretical chemistry

See below for a selection of the latest books from Quantum & theoretical chemistry category. Presented with a red border are the Quantum & theoretical chemistry books that have been lovingly read and reviewed by the experts at Lovereading. With expert reading recommendations made by people with a passion for books and some unique features Lovereading will help you find great Quantum & theoretical chemistry books and those from many more genres to read that will keep you inspired and entertained. And it's all free!

Advances in Quantum Chemistry

Advances in Quantum Chemistry

Author: John R. (University of Florida, Gainesville, USA) Sabin Format: Hardback Release Date: 14/04/2018

Advances in Quantum Chemistry, Volume 77, presents surveys of current topics in this rapidly developing field, one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. It features detailed reviews written by leading international researchers, with this release focusing on topics such as Per-Olov Loewdin's Impact on a 'Lost Son', Electron impact ionization cross sections for inner L- and M-subshells of atomic targets at relativistic energies, Aromaticity Revisited, Electron-atom and electron-molecule resonances, Precise Born-Oppenheimer potentials of the excited states of H_2 using explicitly correlated exponential functions, and more.

Theoretical Chemistry for Electronic Excited States

Theoretical Chemistry for Electronic Excited States

Author: Michael A (Imperial College London, UK) Robb Format: Hardback Release Date: 08/03/2018

Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book will provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.

The Power and Promise of Early Research

The Power and Promise of Early Research

Undergraduate research is a uniquely American invention. The ability to enter a laboratory and to embrace the unknown world, where a discovery is just around the corner, is a transformative experience. Undergraduate research, when done right, creates an authentic research project which changes the individual who is doing the research. Early introduction to authentic research captures student interest and encourages them to continue with their studies. The difficulty of undergraduate research is scale. To be truly authentic, and thus transformative, emerging scholars in the lab need to be guided by experts who clearly care for their junior collaborators. This apprenticeship model is time consuming, absolutely essential, and difficult to scale. To provide more authentic research experiences to students, dedicated teachers have developed the idea of course-based undergraduate research experiences (CUREs). This book offers a comprehensive overview of how authentic, early research is a strategy for student success. Dr. Desmond Murray and his co-authors demonstrate the importance of early introduction to authentic research for all students, including those that are most likely to be left out during the normal sink-or-swim research university science curriculum.

Building and Maintaining Award-Winning ACS Student Member Chapters Volume 2 Specific Program Areas

Building and Maintaining Award-Winning ACS Student Member Chapters Volume 2 Specific Program Areas

Part of the love of chemistry manifests itself in the hard work that goes into building and then to maintaining a truly first-class American Chemical Society Student Member Chapter. The ingredients are not always the same from one chapter to another, but there is often overlap. Is it the advisor? Is it the student members? Is it the opportunities? Is it all of the above? The all of the above response is the most obvious, but there is definitely more to it than putting the right people together in the right place at the right time. This twin set of volumes is an attempt to capture numerous voices among those in the ACS who have built award-winning Student Member Chapters, as well as those who have kept them going, in some cases for decades. There is a great deal of energy within our ranks. Authors Matthew J. Mio and Mark A. Benvenuto have tried to capture the experiences of these, some of our most active Student Member Chapter leaders, so that energy can easily be spread to others. This book will give an interested reader many different recipes to build a great Student Member Chapter, and ways to maintain it for years.

Recent Progress in Quantum Monte Carlo

Recent Progress in Quantum Monte Carlo

The chapters in this monograph present topics ranging from recent algorithmic developments to demanding applications that showcase the power of current quantum Monte Carlo methodologies. New challenges including the treatment of spin, non-adiabatic effects, non-bonded interactions, and entanglement estimation are also presented along with a perspective on the state of the field. Quantum Monte Carlo methods have proved to be very successful in calculations of many-body quantum systems. The number of applications, as well as a variety of algorithms, is growing despite the fact that the fermion sign problem imposes a significant and fundamental challenge on the efficiency of stochastic approaches in general. Quantum Monte Carlo methods allow for the solution of the many-body problem with advantageous scaling properties compared to variational basis set approaches. Both fermionic and bosonic systems can be tackled in order to obtain ground state properties or ensemble averages in the context of statistical mechanics.

Building and Maintaining Award-Winning ACS Student Member Chapters Volume 2 Specific Program Areas

Building and Maintaining Award-Winning ACS Student Member Chapters Volume 2 Specific Program Areas

Part of the love of chemistry manifests itself in the hard work that goes into building and then to maintaining a truly first-class American Chemical Society Student Member Chapter. The ingredients are not always the same from one chapter to another, but there is often overlap. Is it the advisor? Is it the student members? Is it the opportunities? Is it all of the above? The all of the above response is the most obvious, but there is definitely more to it than putting the right people together in the right place at the right time. This twin set of volumes is an attempt to capture numerous voices among those in the ACS who have built award-winning Student Member Chapters, as well as those who have kept them going, in some cases for decades. There is a great deal of energy within our ranks. Authors Matthew J. Mio and Mark A. Benvenuto have tried to capture the experiences of these, some of our most active Student Member Chapter leaders, so that energy can easily be spread to others. This book will give an interested reader many different recipes to build a great Student Member Chapter, and ways to maintain it for years.

Mathematical Physical Chemistry Practical and Intuitive Methodology

Mathematical Physical Chemistry Practical and Intuitive Methodology

Author: Shu Hotta Format: Hardback Release Date: 31/01/2018

This book introduces basic concepts of mathematical physics to chemists. Many textbooks and monographs of mathematical physics may appear daunting to them. Unlike other, related books, however, this one contains a practical selection of material, particularly for graduate and undergraduate students majoring in chemistry. The book first describes quantum mechanics and electromagnetism, with the relation between the two being emphasized. Although quantum mechanics covers a broad field in modern physics, the author focuses on a hydrogen(like) atom and a harmonic oscillator with regard to the operator method. This approach helps chemists understand the basic concepts of quantum mechanics aided by their intuitive understanding without abstract argument, as chemists tend to think of natural phenomena and other factors intuitively rather than only logically. The study of light propagation, reflection, and transmission in dielectric media is of fundamental importance. This book explains these processes on the basis of Maxwell equations. The latter half of the volume deals with mathematical physics in terms of vectors and their transformation in a vector space. Finally, as an example of chemical applications, quantum chemical treatment of methane is introduced, including a basic but essential explanation of Green functions and group theory. Methodology developed by the author will also prove to be useful to physicists.

Chemical Reactions Basic Theory and Computing

Chemical Reactions Basic Theory and Computing

Author: Antonio Lagana Format: Hardback Release Date: 29/01/2018

This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.

Computational Chemistry

Computational Chemistry

The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. The learning features provided, including exercises at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Moreover, cutting-edge examples and applications throughout the texts show the relevance to current research and industry of the chemistry being described. Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through the basic principles before showing the variety of ways in which computational chemistry is applied in practice to study real molecules, all illustrated by frequent examples. Online Resource Centre The Online Resource Centre to accompany Computational Chemistry features: For registered adopters of the text: * Figures from the book available to download For students: * Full worked solutions to the end-of-chapter exercises * Multiple-choice questions for self-directed learning

Multivalency Concepts, Research and Applications

Multivalency Concepts, Research and Applications

Author: Jurriaan Huskens Format: Hardback Release Date: 26/01/2018

Connects fundamental knowledge of multivalent interactions with current practice and state-of-the-art applications Multivalency is a widespread phenomenon, with applications spanning supramolecular chemistry, materials chemistry, pharmaceutical chemistry and biochemistry. This advanced textbook provides students and junior scientists with an excellent introduction to the fundamentals of multivalent interactions, whilst expanding the knowledge of experienced researchers in the field. Multivalency: Concepts, Research & Applications is divided into three parts. Part one provides background knowledge on various aspects of multivalency and cooperativity and presents practical methods for their study. Fundamental aspects such as thermodynamics, kinetics and the principle of effective molarity are described, and characterisation methods, experimental methodologies and data treatment methods are also discussed. Parts two and three provide an overview of current systems in which multivalency plays an important role in chemistry and biology, with a focus on the design rules, underlying chemistry and the fundamental principles of multivalency. The systems covered range from chemical/materials-based ones such as dendrimers and sensors, to biological systems including cell recognition and protein binding. Examples and case studies from biochemistry/bioorganic chemistry as well as synthetic systems feature throughout the book. Introduces students and young scientists to the field of multivalent interactions and assists experienced researchers utilising the methodologies in their work Features examples and case studies from biochemistry/bioorganic chemistry, as well as synthetic systems throughout the book Edited by leading experts in the field with contributions from established scientists Multivalency: Concepts, Research & Applications is recommended for graduate students and junior scientists in supramolecular chemistry and related fields, looking for an introduction to multivalent interactions. It is also highly useful to experienced academics and scientists in industry working on research relating to multivalent and cooperative systems in supramolecular chemistry, organic chemistry, pharmaceutical chemistry, chemical biology, biochemistry, materials science and nanotechnology.

Hyperspherical Harmonics And Their Physical Applications

Hyperspherical Harmonics And Their Physical Applications

Hyperspherical harmonics are extremely useful in nuclear physics and reactive scattering theory. However, their use has been confined to specialists with very strong backgrounds in mathematics. This book aims to change the theory of hyperspherical harmonics from an esoteric field, mastered by specialists, into an easily-used tool with a place in the working kit of all theoretical physicists, theoretical chemists and mathematicians. The theory presented here is accessible without the knowledge of Lie-groups and representation theory, and can be understood with an ordinary knowledge of calculus. The book is accompanied by programs and exercises designed for teaching and practical use.

Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015 Jurgen Bajorath

Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015 Jurgen Bajorath

This book focuses on broadly defined areas of chemical information science- with special emphasis on chemical informatics- and computer-aided molecular design. The computational and cheminformatics methods discussed, and their application to drug discovery, are essential for sustaining a viable drug development pipeline. It is increasingly challenging to identify new chemical entities and the amount of money and time invested in research to develop a new drug has greatly increased over the past 50 years. The average time to take a drug from clinical testing to approval is currently 7.2 years. Therefore, the need to develop predictive computational techniques to drive research more efficiently to identify compounds and molecules, which have the greatest likelihood of being developed into successful drugs for a target, is of great significance. New methods such as high throughput screening (HTS) and techniques for the computational analysis of hits have contributed to improvements in drug discovery efficiency. The SARMs developed by Jurgen and colleagues have enabled display of SAR data in a more transparent scaffold/functional SAR table. There are many tools and databases available for use in applied drug discovery techniques based on polypharmacology. The cheminformatics approaches and methodologies presented in this volume and at the Skolnik Award Symposium will pave the way for improved efficiency in drug discovery. The lectures and the chapters also reflect the various aspects of scientific enquiry and research interests of the 2015 Herman Skolnik award recipient.