Books in Physical and theoretical chemistry

Molecular Simulation of Fluids

2nd Edition
September 16, 2023
Richard J. Sadus
English
Paperback
9 7 8 0 3 2 3 8 5 3 9 8 9
eBook
9 7 8 0 3 2 3 9 1 0 5 5 2

Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids.

Nanochemistry

1st Edition
August 4, 2023
Anna Klinkova + 1 more
English
Paperback
9 7 8 0 4 4 3 2 1 4 4 7 9
eBook
9 7 8 0 4 4 3 2 1 4 4 8 6

Nanochemistry: Chemistry of Nanoparticle Formation and Interactions provides an overview of the chemistry aspects of nanoparticle science, including nanoparticle synthesis, chemical properties, stability, applications and self-assembly behavior. The critical concepts discussed in this book represent the necessary toolbox for enabling the rational design of nanoparticle-based materials for target applications. After an introduction to standard analytical techniques used for nanoparticle characterization, four separate chapters cover inorganic, organic, polymer nanoparticles, and carbon nanostructures to highlight the synthetic protocols, structural intricacies, and chemical properties specific to each of these material classes. Finally, physicochemical phenomena governing self-assembly behavior of nanoparticles are also discussed in detail separately. This book is intended for senior undergraduate, graduate and postgraduate students and research scientists in nanoscience and nanotechnology, material science, chemistry, physics, biomedical sciences and relevant engineering fields that want to develop a deeper understanding of the governing chemical principles on the nanoscale.

Ionic Liquids and Their Application in Green Chemistry

1st Edition
July 20, 2023
Jamal Akhter Siddique + 2 more
English
Paperback
9 7 8 0 3 2 3 9 5 9 3 1 5
eBook
9 7 8 0 3 2 3 9 5 9 3 2 2

Ionic liquids and Their Application in Green Chemistry covers the synthesis and characterization of a broad range of ionic liquids (ILs) and their polymers, along with their application in multiple areas for nanomaterials and environmental sustainability. The book provides reference material for future research in IL-based technologies for environmental and energy applications. It covers not only the conventional IL applications. but also advanced IL polymer-based materials and their application in energy storage and energy generator applications. Finally, the book discusses the major fields of application of IL-based materials in synthesis of nanomaterials and the role in graphene synthesis and its composites. Written by eminent scholars and leading experts from around the world, this book brings the literature up to date on the most recent progress in the field of IL based materials and their applications for the environmental sustainability.

Understanding Molecular Simulation

3rd Edition
July 13, 2023
Daan Frenkel + 1 more
English
Paperback
9 7 8 0 3 2 3 9 0 2 9 2 2
eBook
9 7 8 0 3 2 3 9 1 3 1 8 8

Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanic... perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed.

Chemical Thermodynamics and Statistical Aspects

1st Edition
June 22, 2023
Joseph J. Stephanos + 1 more
English
Paperback
9 7 8 0 4 4 3 1 5 2 9 5 5
eBook
9 7 8 0 4 4 3 1 5 2 9 6 2

Chemical Thermodynamics and Statistical Aspects: Questions to Ask in Fundamentals and Principles covers a full range of topics in macroscopic and statistical thermodynamics. Every step in the book is compiled with sharp and precise attention to detail. Derivations cover fundamental relationships and reinforce and extend the knowledge gained form an earlier exposure to thermodynamics. The book is filled with all kinds of physics processes, a variety of quantum mechanics, and calculus problems involving timely mathematical functions. Special emphases is given to fundamental concepts and their chemical interpretations, which are essential to understanding molecular formation and reaction mechanism. This book will be a useful reference source for undergraduates and postgraduates taking courses in chemistry, students in chemical engineering, and those in the materials sciences. It will also be of value to research workers who would like an introduction to the essential principles of physical chemistry.

Handbook on the Physics and Chemistry of Rare Earths

1st Edition
Volume 63
June 10, 2023
Jean-Claude G. Bunzli + 1 more
English
Hardback
9 7 8 0 4 4 3 1 3 7 0 7 5
eBook
9 7 8 0 4 4 3 1 3 7 0 8 2

Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 63, the latest release in this continuous series that covers all aspects of rare earth science, including chemistry, life sciences, materials science and physics, presents interesting chapters on a variety of topics, with this release including sections on Rare earth permanent magnets, Biological functions of the trivalent rare earths and actinides, Recent Advances in f-Block Metal-Metal Bonds: Structure, Reactivity and Applications, Exotic rare earth-based materials for emerging spintronic technology, and more.

Polish Quantum Chemistry from Kołos to Now

1st Edition
Volume 87
June 5, 2023
Monika Musial + 1 more
English
Hardback
9 7 8 0 4 4 3 1 8 5 9 4 6
eBook
9 7 8 0 4 4 3 1 8 5 9 5 3

Polish Quantum Chemistry from Kołos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynam... treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more.

Dynamic Processes in Solids

1st Edition
May 26, 2023
James E. House
English
Paperback
9 7 8 0 1 2 8 1 8 8 7 6 7
eBook
9 7 8 0 1 2 8 1 8 8 7 9 8

The results obtained from kinetic studies on reactions in solids often depend on numerous factors. Therefore, it is important for researchers to understand how both chemical factors related to composition and procedural choices may influence outcomes. Dynamic Processes in Solids provides an authoritative overview of reactions in solids and helps readers interpret the results obtained from kinetic studies. In chapters written by active researchers, the reader will learn about choosing appropriate experimental techniques and their limitations for studying various types of reactions. Beginning with an introduction to numerous aspects of rate processes in solids and experimental techniques, information is provided on rate laws, factors affecting rates, diffusion, and sintering. Subsequent chapters deal with electrical conductivity in dispersed phase polymers, thermochemical reactions for producing solid materials, reactions in coordination compounds, dynamic observations on plastic deformation, light driven phenomena in quantum materials, decomposition of perovskite photovoltaic compounds, and reaction of oxygen radicals with surfaces. This book is a practical introduction to the field for chemists and researchers whose work is directly related to dynamic changes in solids, and additionally for those in related fields whose work would be enhanced by an understanding of these types of rate processes.

Chemical Reactivity

1st Edition
May 15, 2023
Savaş Kaya + 3 more
English
Paperback
9 7 8 0 3 2 3 9 0 2 5 7 1
eBook
9 7 8 0 3 2 3 9 0 6 1 2 8

The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis.

Chemical Reactivity

1st Edition
May 15, 2023
Savaş Kaya + 3 more
English
Paperback
9 7 8 0 3 2 3 9 0 2 5 9 5
eBook
9 7 8 0 3 2 3 9 0 6 2 8 9

The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.Consolidat... the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work.

Related subjects

Atomic and molecular structure

Biophysical chemistry

Chemical kinetics

Computational chemistry

Crystal chemistry crystallography

Electrochemistry

Phase structure and relations

Photochemistry

Radiochemistry and nuclear chemistry

Solid state chemistry

Surface chemistry

Theory of liquids and solutions

Thermochemistry and thermodynamics

Life Sciences

Physical Sciences & Engineering

Social Sciences & Humanities

Health

Books in Physical and theoretical chemistry

Molecular Simulation of Fluids

Nanochemistry

Ionic Liquids and Their Application in Green Chemistry

Understanding Molecular Simulation

Chemical Thermodynamics and Statistical Aspects

Handbook on the Physics and Chemistry of Rare Earths

Polish Quantum Chemistry from Kołos to Now

Dynamic Processes in Solids

Chemical Reactivity

Chemical Reactivity

Related subjects