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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!

Practical Aspects of Computational Chemistry IV

Practical Aspects of Computational Chemistry IV

Author: Jerzy Leszczynski Format: Paperback / softback Release Date: 26/05/2018

The editors of this volume have compiled an important book that is a useful vehicle for important computational research - in the development of theoretical methodologies and their practical applications. Themes include new methodologies, state-of-the-art computational algorithms and hardware as well as new applications. This volume, Practical Aspects of Computational Chemistry IV, is part of a continuous effort by the editors to document recent progress made by eminent researchers. Most of these chapters have been collected from invited speakers from the annual international meeting: Current Trends in Computational Chemistry organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent Theoretical/Computational Chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Certainly, it is not possible to cover all topics related to the Computational Chemistry in a single volume but we hope that the recent contributions in the latest volume of this collection adequately highlight this important scientific area.

Photochemistry

Photochemistry

Author: Maurizio Persico, Giovanni Granucci Format: Hardback Release Date: 18/05/2018

This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.

The Notion of Activity in Chemistry

The Notion of Activity in Chemistry

Author: Jean-Louis Burgot Format: Paperback / softback Release Date: 29/04/2018

This book provides deep insight into the physical quantity known as chemical activity. The author probes deep into classical thermodynamics in Part I, and then into statistical thermodynamics in Part II, to provide the necessary background. The treatment has been streamlined by placing some background material in appendices. Chemical Activity is of interest not only to those in chemical thermodynamics, but also to chemical engineers working with mass transfer and its applications - for example, separation methods.

Applications of Topological Methods in Molecular Chemistry

Applications of Topological Methods in Molecular Chemistry

Author: Remi Chauvin Format: Paperback / softback Release Date: 22/04/2018

This is the first edited volume that features two important frameworks, Huckel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.

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

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

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 1

Building and Maintaining Award-Winning ACS Student Member Chapters Volume 1

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.

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

Chemical Reactions

Chemical Reactions

Author: Antonio Lagana, Gregory A. Parker 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.