Books in Physical and theoretical chemistry

Phase Equilibrium Engineering

2nd Edition
Volume 13
November 1, 2025
Esteban Alberto Brignole + 1 more
English
Paperback
9 7 8 0 4 4 3 1 5 8 5 7 5
eBook
9 7 8 0 4 4 3 1 5 8 5 8 2

Phase Equilibrium Engineering, Second Edition presents a systematic and fully updated study of the application of phase equilibrium tools to the development of chemical processes. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design, and optimization are analyzed. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. In this second edition, the authors have thoroughly updated all chapters with new sections and case studies and added new chapters relating to their expertise and newest experimental work in high pressure labs and modelling of behavior of complex mixtures.Traditionally, the teaching of phase equilibria emphasizes the relationships between the thermodynamic variables of each phase in equilibrium rather than its engineering applications. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design, and optimization is analyzed. The relation between the mixture molecular properties, the selection of the thermodynamic model and the process technology that could be applied are discussed. A classification of mixtures, separation process, thermodynamic models and technologies is presented to guide the engineer in the world of separation processes. The phase condition required for a given reacting system is studied at subcritical and supercritical conditions. The four cardinal points of phase equilibrium engineering are: the chemical plant or process, the laboratory, the modeling of phase equilibria and the simulator. The harmonization of all these components to obtain a better design or operation is the goal of phase equilibrium engineering.

Density Functional Theory

1st Edition
Volume 25
November 1, 2025
Aleksey E. Kuznetsov
English
Paperback
9 7 8 0 4 4 3 1 8 9 7 7 7
eBook
9 7 8 0 4 4 3 1 8 9 7 8 4

Density Functional Theory: Fundamental Theory, Key Methods, and Applications provides a thorough and detailed explanation and overview of this important computational quantum mechanical modeling method and its applications. The book's chapters are structured to be easier to understand and more accessible to the target audience. Split into three distinct sections, it examines foundational knowledge surrounding DFT, covering key concepts such as the Thomas-Fermi model and Hohenberg-Kohn-Sham theory, exchange-correlation functionals, the advantages and disadvantages of DFT compared to MO theory, and other methods before exploring areas of future DFT development.The second section then examines practical methods and approaches for DFT, looking at the types of density functionals such as LSDA, GGA and meta-GGA functionals, hybrid functionals, DFTB methods, dispersion corrected functionals, Time-Dependent DFT, and the Plane-wave approach. It also looks at relations between DFT and ab initio molecular dynamics and the QM/MM approach. The final section then focuses on applications and some useful case studies of use of DFT in different areas, whilst weighing up strengths and weaknesses in such applications.

Computational Methods for the Multiscale Modelling of Soft Matter

1st Edition
November 1, 2025
Paola Carbone + 1 more
English

Due to the hierarchical organization of morphology in soft materials and their slow dynamics, a single modelling technique does not suffice to simulate them. The wide range of modelling approaches available span many time and length scales, making it challenging for newcomers to the field to know how to critically assess the tools and to determine which is most appropriate for any given problem. This book provides a concise and clear description of a variety of simulation methods to model these ubiquitous materials. The list of techniques includes numerical and molecular modelling ones and covers several time and length scales.Along with the fundamental concepts of the theory behind the methods, a comprehensive set of examples taken from the broad pool of soft materials is included. These exemplify how, thanks to the increased computational resources nowadays available to almost any research group, computational methods have become a powerful tool to sit alongside other experimental characterizations and show their increasing relevance for the manufacturing sector. Chapters illustrate how modelling techniques can be used to aid interpretation of experimental data, and how experiments can be used to parameterise models. In addition to enabling informed decisions to be made about the modelling tools to adopt for a given problem, the book will enable those who might already be experts in one technique to transition to other tools more easily. This will become increasingly important as multiscale tools become increasingly sophisticated and sufficiently well developed to be used by more casual users of simulation tools.Bringing together all these modelling approaches and applications into one coherent volume, Computational Methods for the Multiscale Modelling of Soft Matter provides a one-stop resource that is written primarily for postgraduate students and researchers in materials science, computational physics and chemists and chemical engineering interested in learning about simulation methods for soft materials as polymers, surfactants, and colloids.

Handbook on the Physics and Chemistry of Rare Earths

1st Edition
Volume 68
November 1, 2025
Jean-Claude G. Bunzli + 1 more
English

Handbook on the Physics and Chemistry of Rare Earths: Including Actinides highlights new advances in the field, with this new volume presenting interesting chapters. Each chapter is written by an international board of authors.

Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry

1st Edition
October 7, 2025
Dipak Kumar Mandal
English

Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry: A Practical Guide is a crucial text for students of organic chemistry. This book provides simple, yet quantifiable explanations based on molecular orbital-based reasoning. It seeks to deepen the reader's understanding of long-standing concepts in MO theory, while also formulating new ones through perturbation molecular orbital theory. Written for undergraduates, graduates, and researchers, the book includes many problems with detailed solutions, allowing readers to test their knowledge as they progress through each chapter.The book emphasizes a practical and pedagogical approach, perfected through the authors' extensive teaching experience. It is ideal for those wishing to gain a thorough understanding of molecular orbital theory, from students to seasoned chemists. The text aims to be distinct in its methodology, making it accessible to a wide audience. The inclusion of in-chapter problems helps reinforce learning, ensuring that readers can immediately apply what they have learned. This book serves as an indispensable resource for anyone seeking to master this fundamental aspect of organic chemistry.

Canonical Approaches to Interatomic Interactions

1st Edition
October 1, 2025
Luis A. Rivera-Rivera + 1 more
English

Typical pathways for modelling interatomic interactions involve the plotting of potential energy against radial displacement, but such approaches can be computationally costly. Canonical Approaches to Interatomic Interactions: Theory and Applications provides an overview of the field and presents a replicable, novel force-based approach that demonstrates accurate and quantitative interrelations between weakly bound and strong covalently bound intermolecular interactions.Beginning with an introduction to Potential Energy Surfaces (PES) and modern approaches in Part 1, Part 2 goes on to describe Canonical Approaches in detail, including methodologies and data to allow replication. Part 3 then goes on to outline some key applications, before future directions are discussed in Part 4.Sharing the insight of its progressive authors, Canonical Approaches to Interatomic Interactions: Theory and Applications is an informative guide for all those working with interatomic interactions and PES, including researchers in in chemical kinetics and bonding, molecular mechanics, quantum chemistry and molecular modelling.

A Snapshot of Molecular Electronic Structure Theory and its Applications

1st Edition
Volume 92
October 1, 2025
Philip E. Hoggan + 3 more
English

A Snapshot of Molecular Electronic Structure Theory and its Applications, Volume 92 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO, A first step towards the development of exchange-correlation functionals from X-ray diffraction data, Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO), Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril, Time dependent potential models for atomic spectroscopy in atmospheric plasmas, and much more.Additional chapters cover Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential, Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization, A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems, Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems, and more.

Theoretical and Physical Chemistry of Triel Bonding

1st Edition
Volume 23
September 1, 2025
Sławomir Janusz Grabowski
English
Paperback
9 7 8 0 4 4 3 3 3 4 0 3 0
eBook
9 7 8 0 4 4 3 3 3 4 0 4 7

Theoretical and Physical Chemistry of Triel Bonding: Properties, Mechanisms, and Catalysis explores triel and their compounds, providing a detailed analysis of their molecular and electronic structures, areas often disputed and controversial. It offers a comprehensive description and explanation, emphasizing the unique differences between boron and heavier triel atoms. Key sections cover theoretical foundations, types of interactions, and examples of triel bonds and their characteristics. Additionally, the book highlights triel elements functioning as catalysts and boron compounds in hydrogen storage. Designed for advanced students and researchers in physical or theoretical/computational chemistry, it will also interest organic and inorganic chemists.Compounds of boron and other triel centres have been the subject of numerous studies for a long time, with their properties well-known and frequently discussed. However, the more detailed characteristics of triel compounds have not been well analyzed in existing research and their molecular and electronic structures have often been the subject of dispute and controversy. Triel bonds as a thematic area have garnered significant interest in recent years and this book provides a much broader description and explanation of their properties and characteristics than has previously been available, discussing aspects which are unique to triel bonds such as the differences between boron and the heavier triel atoms.

Elementary Kinetic Modelling in Catalytic Reaction Engineering

1st Edition
August 1, 2025
Joris W. Thybaut + 5 more
English
Paperback
9 7 8 0 4 4 3 2 4 0 3 2 4
eBook
9 7 8 0 4 4 3 2 4 0 3 3 1

Elementary Kinetic Modelling in Catalytic Reaction Engineering is a practical focused text that brings together the relevant basics for reaction engineering and shows their applications to a wide variety of examples, whilst looking at the intrinsic kinetics data acquisition, reaction mechanism elucidation, elementary step-based modelling and model-based design and optimization involved.The book aims at spanning the entire process from acquisition of the relevant data in dedicated experimental set-ups, over the proper treatment of the data and the corresponding interpretation up to the quantification of the gained understanding in a model. The latter aspect allows the reader to challenge the interpretation made of the data and design subsequent experiments or improve the interpretation/model formulation. The coverage is not just limited to the generic (theoretical) principles but will also carefully consider and explain their application to a variety of real-life applications including gas- and liquid-phase reactions, heterogeneously catalyzed reactions involving adsorption either in the Henry regime or at full saturation of the catalyst or combined homogeneous-heterogeneous reactions.Elementary Kinetic Modelling in Catalytic Reaction Engineering is written primarily for graduate students and postdoc researchers in chemical engineering or applied industrial chemistry studying chemical reaction engineering and catalysis, as well as physical chemists studying kinetics.

Handbook on the Physics and Chemistry of Rare Earths

1st Edition
Volume 67
August 1, 2025
Jean-Claude G. Bunzli + 1 more
English
Hardback
9 7 8 0 4 4 3 4 3 0 0 5 3
eBook
9 7 8 0 4 4 3 4 3 0 0 6 0

Handbook on the Physics and Chemistry of Rare Earths series, highlights new advances in the field, with this new volume presenting interesting chapters. Each chapter is written by an international board of authors.

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Books in Physical and theoretical chemistry

Phase Equilibrium Engineering

Density Functional Theory

Computational Methods for the Multiscale Modelling of Soft Matter

Handbook on the Physics and Chemistry of Rare Earths

Molecular Orbital Theory and Frontier Orbitals for Organic Chemistry

Canonical Approaches to Interatomic Interactions

A Snapshot of Molecular Electronic Structure Theory and its Applications

Theoretical and Physical Chemistry of Triel Bonding

Elementary Kinetic Modelling in Catalytic Reaction Engineering

Handbook on the Physics and Chemistry of Rare Earths

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