Principles and Applications of Quantum Chemistry

Produk Detail:
  • Author : V.P. Gupta
  • Publisher : Academic Press
  • Pages : 478 pages
  • ISBN : 0128035013
  • Rating : /5 from reviews
CLICK HERE TO GET THIS BOOK >>>Principles and Applications of Quantum Chemistry

Download or Read online Principles and Applications of Quantum Chemistry full in PDF, ePub and kindle. this book written by V.P. Gupta and published by Academic Press which was released on 15 October 2015 with total page 478 pages. We cannot guarantee that Principles and Applications of Quantum Chemistry book is available in the library, click Get Book button and read full online book in your kindle, tablet, IPAD, PC or mobile whenever and wherever You Like. 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

Principles and Applications of Quantum Chemistry

Principles and Applications of Quantum Chemistry
  • Author : V.P. Gupta
  • Publisher : Academic Press
  • Release : 15 October 2015
GET THIS BOOK Principles and Applications of Quantum Chemistry

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

QUANTUM MECHANICS IN PHYSICS AND CHEMISTRY WITH APPLICATIONS TO BIOLOGY

QUANTUM MECHANICS IN PHYSICS AND CHEMISTRY WITH APPLICATIONS TO BIOLOGY
  • Author : RABI MAJUMDAR
  • Publisher : PHI Learning Pvt. Ltd.
  • Release : 03 December 2014
GET THIS BOOK QUANTUM MECHANICS IN PHYSICS AND CHEMISTRY WITH APPLICATIONS TO BIOLOGY

This book provides a comprehensive treatment of the principles and applications of quantum mechanics with equal emphasis on concept building and problem solving. The book follows an integrated approach to expose the students to applications of quantum mechanics in both physics and chemistry streams. A chapter is devoted to biological applications as well, to evince the interest of the students pursuing courses in Biotechnology and Bioinformatics. Such unique organization of the book makes it suitable for both Quantum Mechanics and

Computational Chemistry and Molecular Modeling

Computational Chemistry and Molecular Modeling
  • Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
  • Publisher : Springer Science & Business Media
  • Release : 13 June 2008
GET THIS BOOK Computational Chemistry and Molecular Modeling

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (

Principles of Quantum Chemistry

Principles of Quantum Chemistry
  • Author : David V. George
  • Publisher : Elsevier
  • Release : 22 October 2013
GET THIS BOOK Principles of Quantum Chemistry

Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation

Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Principles and Applications of Density Functional Theory in Inorganic Chemistry II
  • Author : N. Kaltsoyannis,J.E. McGrady
  • Publisher : Springer
  • Release : 19 August 2004
GET THIS BOOK Principles and Applications of Density Functional Theory in Inorganic Chemistry II

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements

Quantum Mechanics

Quantum Mechanics
  • Author : Louis Marchildon
  • Publisher : Springer Science & Business Media
  • Release : 13 May 2002
GET THIS BOOK Quantum Mechanics

This advanced text develops first the underlying concepts of quantum mechanics, thus starting with state spaces of finite dimension followed by the representation of coordinates with their principal formal elements, and their applications such as the harmonic oscillator, magnetic momentum, the hydrogen atom, stationary perturbations etc. This fresh and original text on quantum mechanics focuses on: the development of numerical methods for obtaining specific results; the presentation of group theory and the systematic use of operators; the introduction of the

Quantum Physics for Scientists and Technologists

Quantum Physics for Scientists and Technologists
  • Author : Paul Sanghera
  • Publisher : John Wiley & Sons
  • Release : 12 April 2011
GET THIS BOOK Quantum Physics for Scientists and Technologists

Quantum Physics for Scientists and Technologists is a self-contained, comprehensive review of this complex branch of science. The book demystifies difficult concepts and views the subject through non-physics fields such as computer science, biology, chemistry, and nanotechnology. It explains key concepts and phenomena in the language of non-physics majors and with simple math, assuming no prior knowledge of the topic. This cohesive book begins with the wavefunction to develop the basic principles of quantum mechanics such as the uncertainty principle

From First Principles

From First Principles
  • Author : Mark Alan Freitag
  • Publisher : Unknown
  • Release : 26 October 2021
GET THIS BOOK From First Principles

For many problems, especially large ones such as discrete solute/solvent interactions, traditional quantum chemical methods become unsuitable because of the computational time required. In order to study such systems, hybrid quantum mechanics /molecular mechanics techniques have been developed, such as the Effective Fragment Potential, which is described in detail. One of the interactions that must be accounted for using this method is charge penetration between distributed multipolar expansions, and this is derived and tested in Chapter 2. A powerful experimental

Molecular Modelling

Molecular Modelling
  • Author : Andrew R. Leach
  • Publisher : Prentice Hall
  • Release : 26 October 1996
GET THIS BOOK Molecular Modelling

This book provides a broad, practical introduction to the major techniques employed in molecular modelling and computational chemistry. It leads the reader through the relevant chemical and physical principles to an in-depth understanding of the methods.

Molecular Modelling

Molecular Modelling
  • Author : Andrew R. Leach,Leach AR.
  • Publisher : Pearson Education
  • Release : 26 October 2021
GET THIS BOOK Molecular Modelling

This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular dynamics, Monte Carlo simulations and conformational analysis. The author also discusses the use of more advanced modeling techniques such as the calculation of free

Quantum Chemistry of Solids

Quantum Chemistry of Solids
  • Author : Robert A. Evarestov
  • Publisher : Springer Science & Business Media
  • Release : 16 August 2007
GET THIS BOOK Quantum Chemistry of Solids

This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.

Principles of Quantum Mechanics

Principles of Quantum Mechanics
  • Author : R. Shankar
  • Publisher : Springer Science & Business Media
  • Release : 06 December 2012
GET THIS BOOK Principles of Quantum Mechanics

R. Shankar has introduced major additions and updated key presentations in this second edition of Principles of Quantum Mechanics. New features of this innovative text include an entirely rewritten mathematical introduction, a discussion of Time-reversal invariance, and extensive coverage of a variety of path integrals and their applications. Additional highlights include: - Clear, accessible treatment of underlying mathematics - A review of Newtonian, Lagrangian, and Hamiltonian mechanics - Student understanding of quantum theory is enhanced by separate treatment of mathematical

Strategies and Applications in Quantum Chemistry

Strategies and Applications in Quantum Chemistry
  • Author : Y. Ellinger,M. Defranceschi
  • Publisher : Springer Science & Business Media
  • Release : 11 April 2006
GET THIS BOOK Strategies and Applications in Quantum Chemistry

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic