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Principles and Applications of Quantum Chemistry

Principles and Applications of Quantum Chemistry
  • Author : V.P. Gupta
  • Publsiher : Academic Press
  • Release : 15 October 2015
  • ISBN : 0128035013
  • Pages : 478 pages
  • Rating : 4/5 from 21 ratings
GET THIS BOOKPrinciples and Applications of Quantum Chemistry

Summary:
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 BOOKPrinciples 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


Principles of Quantum Chemistry

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


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 BOOKComputational 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 (


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 BOOKQUANTUM 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




Quantum Mechanics

Quantum Mechanics
  • Author : Louis Marchildon
  • Publisher : Springer Science & Business Media
  • Release : 09 March 2013
GET THIS BOOKQuantum Mechanics

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 functional integral and its applications in approximation; the discussion of distant correlations and experimental measurements. Numerous exercises with hints and solutions, examples and applications, and a guide to key references help the student to work with the text.


Computational Chemistry

Computational Chemistry
  • Author : Errol G. Lewars
  • Publisher : Springer Science & Business Media
  • Release : 08 May 2007
GET THIS BOOKComputational Chemistry

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons


Quantum Physics for Scientists and Technologists

Quantum Physics for Scientists and Technologists
  • Author : Paul Sanghera
  • Publisher : John Wiley & Sons
  • Release : 08 March 2011
GET THIS BOOKQuantum 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


Molecular Modelling

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


Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Principles and Applications of Density Functional Theory in Inorganic Chemistry II
  • Author : Nikolas Kaltsoyannis,John E. McGrady
  • Publisher : Springer Science & Business Media
  • Release : 26 February 2021
GET THIS BOOKPrinciples 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


Ideas of Quantum Chemistry

Ideas of Quantum Chemistry
  • Author : Lucjan Piela
  • Publisher : Elsevier
  • Release : 28 November 2006
GET THIS BOOKIdeas of Quantum Chemistry

Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook


Quantum Medicinal Chemistry

Quantum Medicinal Chemistry
  • Author : Paolo Carloni,Frank Alber
  • Publisher : John Wiley & Sons
  • Release : 06 March 2006
GET THIS BOOKQuantum Medicinal Chemistry

Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of


Quantum Chemistry and Dynamics of Excited States

Quantum Chemistry and Dynamics of Excited States
  • Author : Leticia González,Roland Lindh
  • Publisher : John Wiley & Sons
  • Release : 10 November 2020
GET THIS BOOKQuantum Chemistry and Dynamics of Excited States

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative