Essentials of Computational Chemistry Book
Score: 5
From 2 Ratings

Essentials of Computational Chemistry


  • Author : Christopher J. Cramer
  • Publisher : John Wiley & Sons
  • Release Date : 2013-04-29
  • Genre: Science
  • Pages : 624
  • ISBN 10 : 9781118712276

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Essentials of Computational Chemistry Excerpt :

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Introduction to Computational Chemistry Book

Introduction to Computational Chemistry


  • Author : Frank Jensen
  • Publisher : John Wiley & Sons
  • Release Date : 2016-12-14
  • Genre: Science
  • Pages : 664
  • ISBN 10 : 9781118825952

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Introduction to Computational Chemistry Excerpt :

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

Computational Chemistry Book

Computational Chemistry


  • Author : Errol G. Lewars
  • Publisher : Springer Science & Business Media
  • Release Date : 2007-05-08
  • Genre: Science
  • Pages : 471
  • ISBN 10 : 9780306483912

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Computational Chemistry Excerpt :

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 of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Computational Chemistry Book
Score: 4
From 3 Ratings

Computational Chemistry


  • Author : David Young
  • Publisher : John Wiley & Sons
  • Release Date : 2004-04-07
  • Genre: Science
  • Pages : 408
  • ISBN 10 : 9780471458432

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Computational Chemistry Excerpt :

A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.

Modern Quantum Chemistry Book

Modern Quantum Chemistry


  • Author : Attila Szabo
  • Publisher : Courier Corporation
  • Release Date : 2012-06-08
  • Genre: Science
  • Pages : 480
  • ISBN 10 : 9780486134598

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Modern Quantum Chemistry Excerpt :

This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.

Computational Quantum Chemistry Book

Computational Quantum Chemistry


  • Author : Ram Yatan Prasad
  • Publisher : CRC Press
  • Release Date : 2021-03-10
  • Genre: Science
  • Pages : 713
  • ISBN 10 : 9781000344691

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Computational Quantum Chemistry Excerpt :

Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.

Computational Chemistry Using the PC Book

Computational Chemistry Using the PC


  • Author : Donald Rogers
  • Publisher : VCH Publishers
  • Release Date : 1994
  • Genre: Chemistry
  • Pages : 247
  • ISBN 10 : UVA:X030283515

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Computational Chemistry Using the PC Excerpt :

An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study.

Quantum Chemistry Book

Quantum Chemistry


  • Author : Ajit J Thakkar
  • Publisher : Morgan & Claypool Publishers
  • Release Date : 2014-06-01
  • Genre: Science
  • Pages : 124
  • ISBN 10 : 9781627057011

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Quantum Chemistry Excerpt :

This book is designed to help the non-specialist user of spectroscopic measurements and electronic structure computations to achieve a basic understanding of the underlying concepts of quantum chemistry. The book can be used to teach introductory quantum c

Computational Organic Chemistry Book

Computational Organic Chemistry


  • Author : Steven M. Bachrach
  • Publisher : John Wiley & Sons
  • Release Date : 2014-03-03
  • Genre: Science
  • Pages : 632
  • ISBN 10 : 9781118671221

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Computational Organic Chemistry Excerpt :

The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the artic

Computational Approaches for Chemistry Under Extreme Conditions Book

Computational Approaches for Chemistry Under Extreme Conditions


  • Author : Nir Goldman
  • Publisher : Springer
  • Release Date : 2019-02-18
  • Genre: Science
  • Pages : 293
  • ISBN 10 : 9783030056001

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Computational Approaches for Chemistry Under Extreme Conditions Excerpt :

This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.

Computational Chemistry and Molecular Modeling Book

Computational Chemistry and Molecular Modeling


  • Author : K. I. Ramachandran
  • Publisher : Springer Science & Business Media
  • Release Date : 2008-05-20
  • Genre: Science
  • Pages : 398
  • ISBN 10 : 9783540773047

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Computational Chemistry and Molecular Modeling Excerpt :

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 (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Annual Reports in Computational Chemistry Book

Annual Reports in Computational Chemistry


  • Author : Anonim
  • Publisher : Elsevier
  • Release Date : 2015-11-29
  • Genre: Science
  • Pages : 436
  • ISBN 10 : 9780444636829

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Annual Reports in Computational Chemistry Excerpt :

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Quantum chemistry Molecular mechanics Force fields Chemical education and applications in academic and industrial settings

Optimization in Computational Chemistry and Molecular Biology Book

Optimization in Computational Chemistry and Molecular Biology


  • Author : Christodoulos A. Floudas
  • Publisher : Springer Science & Business Media
  • Release Date : 2000-02-29
  • Genre: Computers
  • Pages : 342
  • ISBN 10 : 0792361555

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Optimization in Computational Chemistry and Molecular Biology Excerpt :

Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that cuts across the fields of computational chemistry, biology, medicine, engineering and applied mathematics is how proteins fold. Global and local optimization provide a systematic framework of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking. Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology.

Molecular Electronic Structure Theory Book

Molecular Electronic Structure Theory


  • Author : Trygve Helgaker
  • Publisher : John Wiley & Sons
  • Release Date : 2014-08-11
  • Genre: Science
  • Pages : 944
  • ISBN 10 : 9781119019558

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Molecular Electronic Structure Theory Excerpt :

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.