Books in Physical and theoretical 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 written by an international board of authors.

Theoretical and Physical Chemistry of Triel Bonding

1st Edition
Volume 23
September 1, 2025
Sławomir Janusz Grabowski
English

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

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.

Handbook of Astrochemistry

1st Edition
July 1, 2025
Wendy A. Brown + 2 more
English
Paperback
9 7 8 0 3 2 3 9 9 9 8 3 0
eBook
9 7 8 0 3 2 3 9 8 4 8 0 5

Handbook of Astrochemistry provides a comprehensive overview of astrochemistry as a series of tutorial reviews by leading experts on all experimental, theoretical, computational, and astronomical aspects of this field. Starting from an overview of the observational molecular Universe, it then moves on to describe the state-of-the-art knowledge in the fields of gas-phase and solid-phase laboratory and computational astrochemistry; its use in astrochemical modelling; and finally how observations of molecules shape our understanding of how stars and planets form and of the chemical origins of biology.Combining the knowledge and experience of an international team of experts, this book is an authoritative, accessible guide for all those working in related fields.

Theoretical Foundations of Multiscale Modelling

1st Edition
June 1, 2025
Michele Cascella + 1 more
English
Paperback
9 7 8 0 3 2 3 8 8 4 4 0 2
eBook
9 7 8 0 3 2 3 9 0 6 0 6 7

Theoretical Foundations of Multiscale Modelling aims to address thermodynamical and statistical mechanical foundations of methods commonly employed, highlighting the potential and limitations of each approach. Starting with an overview of the basics of statistical mechanics, the book's chapters illustrate the general theory of molecular modelling, the concepts and methods for the study of complex molecular systems, key strategies employed to perform computational calculations and simulations, recent, cutting-edge tools of the trade, and a selection of case studies that highlight multi-scale modeling, multiple-resolution simulation methods, and machine-learning applications.Drawing on the experience of its expert authors, this book is an insightful guide for all those learning, applying or interested in exploring multiscale modelling methods for their own work. Multiscale modelling approaches can provide valuable insights to researchers across a broad range of fields, but the interdisciplinary applicability of these approaches means both new learners and experienced researchers may not have a clear understanding of the theoretical and computational fundamentals underpinning these methods.

Recent Developments of Molecular Electronic Structure Theory

1st Edition
Volume 91
June 1, 2025
Philip E. Hoggan + 1 more
English
Hardback
9 7 8 0 4 4 3 3 4 3 5 7 5
eBook
9 7 8 0 4 4 3 3 4 3 5 8 2

New Insights into Molecular Electronic Structure Theory, Volume 91 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors.

Enhanced Sampling Methods for Molecular Dynamics

1st Edition
May 1, 2025
Ron Elber
English
eBook
9 7 8 0 4 4 3 3 2 8 2 3 7

This book provides a single introductory resource for understanding enhanced sampling techniques for molecular dynamics studies of equilibrium and kinetics, discussing the theory, algorithm, and implementation of techniques for equilibrium studies, such as Umbrella Sampling, Replica Exchange, Generalized Ensembles, and Metadynamics. A similar discussion of methodologies for enhanced sampling for kinetics then follows. Ron Elber considers exact and approximate approaches of enhanced sampling, their speed, rate of convergence, and accuracy. He examines the necessary inputs of these approaches, such as prior knowledge of the reaction coordinate (or several coarse variables). The chapters consider path integral formulation, Weighted Ensemble, Transition Path Sampling, and Milestoning. Finally, simple, detailed examples illustrate the enhancements and prepare the reader for their use in more complex systems. Enhanced Sampling Methods for Molecular Dynamics is written primarily for computational chemists and biochemists (graduate students and postdoctoral fellows) as well as computational and theoretical scientists who study molecular processes. Experimentalists in the biophysics and biochemistry fields, as well as practitioners in the drug and material design areas who use standard software tools to conduct MD simulations of their experimental systems will also find the book of interest.

Zeta Potential

1st Edition
May 1, 2025
Andrei S. Dukhin + 1 more
English
Paperback
9 7 8 0 4 4 3 3 3 4 4 3 6
eBook
9 7 8 0 4 4 3 3 3 4 4 4 3

Zeta Potential: Fundamentals, Methods, and Applications provides an up-to-date exploration of the principles and practice of zeta potential measurements. Tailored for an interdisciplinary audience, the book is invaluable for researchers, engineers, and students in fields like materials science, chemistry, and nanotechnology. It delves into the role of zeta potential in complex heterogeneous liquids such as dispersions and emulsions, and its significance in biomedical and industrial applications. By offering comprehensive yet accessible coverage, this book aims to bridge the educational gap and enhance understanding of this essential electric double layer characteristic.In addition to covering fundamental principles, the book emphasizes modern measurement methods, including electrophoresis, electroacoustics, and streaming current. It highlights the switch towards using zeta potential in formulation and quality control, providing a thorough review of published research. This allows readers to find data relevant to their projects. The book is a crucial resource for those who wish to navigate the complexities of zeta potential applications, ensuring precise and reliable results in their work.

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