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Molecular Interactions: Concepts and Methods





Molecular Interactions: Concepts and Methods

David A. Micha

ISBN: 978-0-470-29074-3 October 2019 400 Pages


An up-to-date and comprehensive text that explores intermolecular forces

Molecular Interactions offers a comprehensive guide that examines the fundamental concepts and methods of intermolecular forces. The text provides a quantitative treatment based on molecular properties, introducing realistic models and theoretical tools needed to obtain physical properties. All chapters include an introduction to the qualitative aspects of molecular interactions and then explore the interactions are treated in a quantitative fashion.

The author—a noted expert on the topic—examines the concepts and quantitative aspects of molecular interaction such as electrostatic, induction, and dispersion forces and shows how they extend to intermediate and short ranges for ground and excited states. The text includes a survey of model potential functions. It offers an exploration of recent developments in the field including electronically non-adiabatic interactions, correlated many-electron treatments, generalized density functional theory, decomposition, and embedding of molecular fragments for large systems. It also presents the most recent developments using artificial intelligence with network training for many-atom system. It includes molecular interactions between two many-atom systems, interactions in condensed matter, and interactions of molecules with surfaces.

  • Presents the concepts and methods of molecular interactions used in calculations
  • Offers comprehensive descriptions starting from atomic structure
  • Provides the theory and computational approaches needed for many-atom interactions
  • Contains illustrative applications to many physical systems and worked examples

Written for students and researchers in chemical physics, materials sciences, molecular biology, pharmaceuticals, and medical sciences, Molecular Interactions offers an authoritative guide to the fundamentalconcepts and methods as well as information on the most recent innovations that have relevance for new materials, biological phenomena, and energy and fuels production.