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Showing 1 - 12 of 12 results for “stuart a macgregor”
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  • Computational Methods for the Analysis of Non-Covalent Interactions

    Edited by Carlos Martín-Fernández, Stuart A. Macgregor ...
    Series series Chemistry and Material Science (R0)
    This volume showcases state-of-the-art computational methodologies for the description and analysis of non-covalent interactions. Each chapter focusses on a specific approach, outlining a theoretical framework for the method in hand that is then illustrated by cutting-edge applications. A range of energy decomposition analyses and real-space topological and geometrical schemes are covered, ... Read more

    $179.09 USD

  • Computational Studies in Organometallic Chemistry

    Edited by Stuart A. Macgregor, Odile Eisenstein ...
    Series series Chemistry and Material Science (R0)
    The series Structure and Bonding publishes critical Reviews on Topics of Research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular ... Read more

    $188.09 USD

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  • Soft Crystals

    Flexible Response Systems with High Structural Order

    Edited by Masako Kato, Kazuyuki Ishii ...
    Series series Chemistry and Material Science (R0)
    This open access book introduces the science of the new materials, soft crystals, by showing various interesting examples. Different from conventional hard and stable crystals, the soft crystals respond to gentle stimuli such as vapor exposure and rubbing but maintain their structural order. In this book, their exhibition of remarkable visual changes in their shape, color, and luminescence is ... Read more

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  • Understanding Intermolecular Interactions in the Solid State

    Approaches and Techniques

    Edited by Deepak Chopra ...
    Series Book 26 - Monographs in Supramolecular Chemistry
    Technological and computational advances in the past decade have meant a vast increase in the study of crystalline matter in both organic, inorganic and organometallic molecules. These studies revealed information about the conformation of molecules and their coordination geometry as well as the role of intermolecular interactions in molecular packing especially in the presence of different ... Read more

    $213.99 USD

  • Molecular Electrostatic Potentials

    Concepts and Applications

    Edited by J.S. Murray, K. Sen ...
    Series Book 3 - Theoretical and Computational Chemistry
    Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to ... Read more

    $382.49 USD

  • Computational Pharmaceutical Solid State Chemistry

    Edited by Yuriy A. Abramov ...
    This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications.• Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection• Includes real industrial case examples related to ... Read more

    $138.00 USD

  • Atomistic Simulations of Glasses

    Fundamentals and Applications

    by Jincheng Du, Alastair N. Cormack ...
    A complete reference to computer simulations of inorganic glass materialsIn Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, ... Read more

    $174.00 USD

  • Modelling and Simulation in the Science of Micro- and Meso-Porous Materials

    Edited by Veronique Van Speybroeck, Rutger van Santen, Richard Catlow ...
    Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the ... Read more

    $202.49 USD

  • A Mathematical Approach to Protein Biophysics

    by L. Ridgway Scott, Ariel Fernández ...
    Series series Mathematics and Statistics (R0)
    This book explores quantitative aspects of protein biophysics and attempts to delineate certain rules of molecular behavior that make atomic scale objects behave in a digital way. This book will help readers to understand how certain biological systems involving proteins function as digital information systems despite the fact that underlying processes are analog in nature.The in-depth explanation ... Read more

    $80.09 USD

  • Applied Theoretical Organic Chemistry

    by Dean J Tantillo ...
    This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications ... Read more

    $53.99 USD

  • Conceptual Density Functional Theory

    Towards a New Chemical Reactivity Theory

    by Shubin Liu ...
    Conceptual Density Functional TheoryA unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivityThis two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ... Read more

    $266.00 USD

  • Electron Density

    Concepts, Computation and DFT Applications

    Edited by Pratim Kumar Chattaraj, Debdutta Chakraborty ...
    Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theoryElectron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of ... Read more

    $194.00 USD