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Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles.
Supramolecular chemistry deals with the organisation of molecules into defined assemblies using non-covalent interactions, including weaker and reversible interactions such as hydrogen bonds, and metal-ligand interactions.
Guiding the reader through the maze of rapidly unfolding discovery, Al-Khalili and McFadden communicate vividly the excitement of this explosive new field of quantum biology, with its potentially revolutionary applications, and also offer insights into the biggest puzzle of all: what is life?
This book, suitable for undergraduates in chemistry, describes atomic orbitals in detail and is illustrated by three-dimensional plots of the mathematical functions no artists' impressions. It then extends the key fundamental quantum properties to many-electron atoms, linear combinations of atomic orbitals, simple molecules, delocalised systems, atomic spectroscopy and paramagnetism.
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of...
Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends
Assessing the progress made in the last 20 years in this discipline's methodological theory, this volume presents a plethora of computing applications to chemistry-related problems and includes an exhaustive survey of techniques applied to nanomaterials.
Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials.This book provides a systematic understanding of the structure and properties of organic...
By Lucjan Piela
Shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems.
Barone, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. It also provides valuable content for all researchers in theoretical chemistry.