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| Author | : Kenny B. Lipkowitz |
| Publisher | : John Wiley & Sons |
| Total Pages | : 482 |
| Release | : 2009-09-22 |
| Genre | : Science |
| ISBN | : 0470126094 |
Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt
| Author | : Abby L. Parrill |
| Publisher | : John Wiley & Sons |
| Total Pages | : 368 |
| Release | : 2018-11-06 |
| Genre | : Science |
| ISBN | : 1119518024 |
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics
| Author | : Joseph J W McDouall |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 252 |
| Release | : 2015-11-09 |
| Genre | : Science |
| ISBN | : 1782625860 |
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
| Author | : Frank Jensen |
| Publisher | : John Wiley & Sons |
| Total Pages | : 1056 |
| Release | : 2016-12-14 |
| Genre | : Science |
| ISBN | : 1118825950 |
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
| Author | : Kenny B. Lipkowitz |
| Publisher | : Wiley-VCH Verlag GmbH |
| Total Pages | : 414 |
| Release | : 1995 |
| Genre | : Chemistry |
| ISBN | : 9781560819158 |
This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.
| Author | : Abby L. Parrill |
| Publisher | : John Wiley & Sons |
| Total Pages | : 486 |
| Release | : 2016-04-11 |
| Genre | : Science |
| ISBN | : 1119103932 |
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding
| Author | : David B. Cook |
| Publisher | : Courier Corporation |
| Total Pages | : 852 |
| Release | : 2005-08-02 |
| Genre | : Science |
| ISBN | : 0486443078 |
This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
| Author | : Christopher J. Cramer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 624 |
| Release | : 2013-04-29 |
| Genre | : Science |
| ISBN | : 1118712277 |
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.
| Author | : K. I. Ramachandran |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 405 |
| Release | : 2008-05-20 |
| Genre | : Science |
| ISBN | : 3540773045 |
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.
| Author | : Zaheer Ul-Haq |
| Publisher | : Bentham Science Publishers |
| Total Pages | : 372 |
| Release | : 2017-02-22 |
| Genre | : Science |
| ISBN | : 1681081679 |
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.
