Books in Physical and theoretical chemistry

Introduction to Computational Chemistry

1st Edition
January 1, 2026
John M. Galbraith + 1 more
English
eBook
9 7 8 0 4 4 3 2 9 9 2 2 3

Introduction to Computational Chemistry provides a foundational, introductory overview of this critical and important field designed to give students a clear and supportive pathway. It is intended to be a non-mathematics heavy introduction to the methods used in computational chemistry, together with information about how HPC-style computers are set up and utilized for performing calculations. It also provides novel insight into the computational chemist mentality: sometimes, the way computational chemists operate can seem strange to someone not yet immersed in the field. The book starts with a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at the key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each subject, essential non-mathematical information is first provided so that the reader can immediately begin to effectively use computational chemistry software. This introductory material is followed by a section that provides more theoretical information and then references for the reader wishing to go much deeper. Often this type of book overloads the reader with too much information; this one is set up in such a way as to quickly present essential information regarding the fundamental approaches and applications of computational chemistry to beginners in a down to earth and uncluttered manner, while providing the means and resources for more advanced readers to explore further. Introduction to Computational Chemistry is written primarily for upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, with little background knowledge; the book is well suited to entry level courses at this level.

Hungarian Quantum Chemistry: Part A - Early and Recent History

1st Edition
Volume 93
January 1, 2026
Peter Surján + 1 more
English
Hardback
9 7 8 0 4 4 3 3 4 4 3 7 4
eBook
9 7 8 0 4 4 3 3 4 4 3 8 1

Hungarian Quantum Chemistry: Part A – Early and Recent History, Volume 93 in the Advances in Quantum Chemistry series, highlights the historical and contemporary contributions of scientists to the field of molecular electronic structure theory. This volume offers a curated collection of chapters detailing the pioneering developments, influential researchers, and academic institutions that shaped quantum chemistry in Hungary and beyond. From foundational theoretical work to advancements in applications across chemistry and biology, the volume provides both scholarly reflection and technical insight into decades of quantum chemical innovation. It also showcases the ongoing legacy of Hungarian quantum chemists through personal narratives, historical retrospectives, and institutional profiles.

Computational Methods for the Multiscale Modelling of Soft Matter

1st Edition
December 1, 2025
Paola Carbone + 1 more
English
Paperback
9 7 8 0 4 4 3 2 7 3 1 4 8
eBook
9 7 8 0 4 4 3 2 7 3 1 5 5

Computational Methods for the Multiscale Modelling of Soft Matter offers a thorough overview of various simulation techniques essential for the study of soft materials. This book delves into numerical and molecular modeling methods, spanning multiple time and length scales. It is particularly valuable for postgraduate students and researchers in materials science, computational physics, chemistry, and chemical engineering. Alongside fundamental theoretical concepts, the book includes numerous examples from a wide range of soft materials, demonstrating how computational methods complement experimental characterization and significantly advance the manufacturing sector.Chapters illustrate how modeling techniques aid in interpreting experimental data and how experiments help parameterize models. The book also enables experts in one technique to transition to other tools more easily, which is increasingly important as multiscale tools become more sophisticated and accessible. It brings together diverse modeling approaches and applications, creating a comprehensive resource for understanding simulation methods for soft materials such as polymers, surfactants, and colloids.

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 modelling 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.

Handbook on the Physics and Chemistry of Rare Earths

1st Edition
Volume 68
November 1, 2025
Jean-Claude G. Bunzli + 1 more
English
Hardback
9 7 8 0 4 4 3 4 3 0 0 7 7
eBook
9 7 8 0 4 4 3 4 3 0 0 8 4

Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 68 highlights new advances in the field, with this new volume presenting interesting chapters 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
Paperback
9 7 8 0 4 4 3 3 3 2 2 6 5
eBook
9 7 8 0 4 4 3 3 3 2 2 7 2

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
Paperback
9 7 8 0 3 2 3 9 1 1 5 5 9
eBook
9 7 8 0 3 2 3 9 1 1 6 1 0

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.Beginni... 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
Erkki J. Brändas + 3 more
English
Hardback
9 7 8 0 4 4 3 4 1 5 8 2 1
eBook
9 7 8 0 4 4 3 4 1 5 8 3 8

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/computat... 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.

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: Including Actinides, Volume 67 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Updates in this new release include Emerging trends in the design and potential applications of luminescent lanthanide coordination complexes for photodynamic therapy, Deciphering crystal field splitting of lanthanide ions using magnetism, luminescence and ab initio calculations: a friendly discussion between van Vleck and Boltzmann, The Heavy Rare Earths' Supply Chain, and more.

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

Introduction to Computational Chemistry

Hungarian Quantum Chemistry: Part A - Early and Recent History

Computational Methods for the Multiscale Modelling of Soft Matter

Density Functional Theory

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

Handbook on the Physics and Chemistry of Rare Earths

Related subjects