Principles and Applications of Quantum Chemistry

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Physics, General Physics
Cover of the book Principles and Applications of Quantum Chemistry by V.P. Gupta, Elsevier Science
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Author: V.P. Gupta ISBN: 9780128035016
Publisher: Elsevier Science Publication: October 15, 2015
Imprint: Academic Press Language: English
Author: V.P. Gupta
ISBN: 9780128035016
Publisher: Elsevier Science
Publication: October 15, 2015
Imprint: Academic Press
Language: English

Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.

  • Simplified mathematical content and derivations for reader understanding
  • Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT)
  • Accessible level for students and researchers interested in the use of quantum chemistry tools
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Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.

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