Books in Computational chemistry

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.

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.

Quantum Chemistry Methods for Oncological Drugs

1st Edition
February 29, 2024
Eudenilson L. Albuquerque
English
Paperback
9 7 8 0 4 4 3 1 5 5 3 0 7
eBook
9 7 8 0 4 4 3 1 5 5 3 1 4

Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions. It provides a theoretical/computational framework based on quantum chemistry and addresses key questions in which detailed analysis and precise predictions are always required. The sophisticated molecular recognition of various natural biological materials has been used in the formation of a complex network of structures potentially useful for a variety of pharmaceutical applications. They offer solutions to many of the obstacles that need to be overcome, with accuracy not feasible with the technologies usually available in materials science. Important common challenges presented in this book are aspects related to the biology of cancer using our immunological checking points, specialized proteins that act as brakes in the immune system, allowing it to recognize and attack more efficiently only the cancer cells, avoiding the destruction of healthy cells as in conventional chemotherapy and radiotherapy treatments. This book is devoted to this burgeoning area of Nanobiotechnology for oncological drugs and will be valuable in covering the new developments that have occurred in the last decade or so. It is aimed at graduate students, faculty members and other researchers in physics, chemistry, biology, pharmacology, and medicine.

Comprehensive Computational Chemistry

1st Edition
October 19, 2023
Russell J. Boyd + 1 more
English
Hardback
9 7 8 0 1 2 8 2 1 9 7 8 2
eBook
9 7 8 0 1 2 8 2 3 2 5 6 9

Comprehensive Computational Chemistry stands as an authoritative publication, comprising over 150 chapters that encompass the entire spectrum of the field. It delves into the foundational principles of theoretical methods, the development of algorithms and software packages, and their extensive applications in various domains, including atmospheric chemistry, biochemistry, materials science, and medicinal chemistry.Edited by a team of world-renowned scientists, this four-volume set covers everything from the theoretical foundations of quantum chemistry to the intricacies of modeling chemical reactions, exploring excited electronic states, and delving into the dynamics of molecular systems. It also sheds light on the critical role of computational chemistry in understanding and designing highly specific and efficient catalysts for various applications.Whether you are entering the field, an accomplished scientist, or an ambitious undergraduate student, "Comprehensive Computational Chemistry" is an invaluable resource for navigating the ever-evolving landscape of computational chemistry.Computational chemistry is a rapidly evolving discipline with growing relevance in various scientific domains. This groundbreaking reference resource is poised to shape the trajectory of the field and push its boundaries into uncharted territories.

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.

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-mechanics 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.

Gas-Particle and Granular Flow Systems

1st Edition
October 22, 2019
Nan Gui + 3 more
English
Paperback
9 7 8 0 1 2 8 1 6 3 9 8 6
eBook
9 7 8 0 1 2 8 1 6 3 9 9 3

Gas-Particle and Granular Flow Systems: Coupled Numerical Methods and Applications breaks down complexities, details numerical methods (including basic theory, modeling and techniques in programming), and provides researchers with an introduction and starting point to each of the disciplines involved. As the modeling of gas-particle and granular flow systems is an emerging interdisciplinary field of study involving mathematics, numerical methods, computational science, and mechanical, chemical and nuclear engineering, this book provides an ideal resource for new researchers who are often intimidated by the complexities of fluid-particle, particle-particle, and particle-wall interactions in many disciplines.

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

1st Edition
Volume 76
January 3, 2018
Philip E. Hoggan
English
Hardback
9 7 8 0 1 2 8 1 3 0 0 2 5
eBook
9 7 8 0 1 2 8 1 3 0 0 3 2

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more.

Non-covalent Interactions in Quantum Chemistry and Physics

1st Edition
June 13, 2017
Alberto Otero de la Roza + 1 more
English
Paperback
9 7 8 0 1 2 8 0 9 8 3 5 6
eBook
9 7 8 0 1 2 8 0 9 8 3 6 3

Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques.

Physical Chemistry

1st Edition
November 11, 2016
Kenneth S Schmitz
English
Hardback
9 7 8 0 1 2 8 0 0 5 1 4 9
eBook
9 7 8 0 1 2 8 0 0 6 0 0 9

Physical Chemistry: Concepts and Theory provides a comprehensive overview of physical and theoretical chemistry while focusing on the basic principles that unite the sub-disciplines of the field. With an emphasis on multidisciplinary, as well as interdisciplinary applications, the book extensively reviews fundamental principles and presents recent research to help the reader make logical connections between the theory and application of physical chemistry concepts. Also available from the author: Physical Chemistry: Multidisciplinary Applications (ISBN 9780128005132).

Life Sciences

Physical Sciences & Engineering

Social Sciences & Humanities

Health