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Handbook of Computational Chemistry Research
Retail Price: $285.00
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Editors: Charles T. Collett and Christopher D. Robson
Book Description:
This book presents ways in which computers can be used to solve chemical problems. One approach develops synoptic algebraic scaling laws to use in place of the case-by-case numerical integrations prescribed by traditional quantum chemistry. The ONIUM hybrid method combines a quantum mechanical method with the molecular mechanical method. One study includes placing functional constraints and testing the performance of the resulting constrained functionals for several chemical properties. A review of the known approximations for the temperature integral is included.

Some of the other areas of research discussed include protein coarse-grain models, a specific application of spherical harmonics, use of the FERMO concept to better explain reactions that are HOMO driven, wavelet based approaches and high resolution methods with successful application to a fixed-bed adsorption column model. There is a discussion of stability and thermodynamics, as well as kinetic properties of heterophosphetes and phosphole oxides. A model is proposed that applies methods and concepts in mathematical morphology paradigms to solve the problem of offset curves as well as a description of the solvent effects through the in silico procedures by the use of continuum and discrete models. A simulation method attempts to relate the microscopic details of a system to macroscopic properties of experimental interest. Techniques to retain the use of simple potential functions are also discussed, but with the possibility of allowing them to readjust their properties to fit the potential energy curves of the more complex functions. The Chapman-Cruzen mechanism is also studied using the ideas of the theory of dynamical systems.

Please click on a chapter below to purchase separately

Chapter 1 - RECENT PROGRESS IN ‘ALGEBRAIC CHEMISTRY’
Authors / Editors: Cynthia Kolb Whitney

Chapter 2 - ONIOM AND ONIOM-MOLECULAR DYNAMICS METHODS: PRINCIPLES AND APPLICATIONS
Authors / Editors: Toshiaki Matsubara

Chapter 3 - CONSTRAINING OPTIMIZED EXCHANGE
Authors / Editors: Marcel Swart, Miquel Solŕb and F. Matthias Bickelhaupta
***Open Access Chapter. Free Download Available***

Chapter 4 - TEMPERATURE INTEGRAL AND ITS APPROXIMATIONS
Authors / Editors: Junmeng Cai

Chapter 5 - DETERMINATION OF PROTEIN COARSE-GRAIN CHARGES FROM SMOOTHED ELECTRON DENSITY DISTRIBUTION FUNCTIONS AND MOLECULAR ELECTROSTATIC POTENTIALS
Authors / Editors: Laurence Leherte and Daniel P. Vercauteren

Chapter 6 - THE EFFECT OF MOLECULAR STRUCTURE ON CONFINEMENT INSIDE THE β-CYCLODEXTRIN CAVITY
Authors / Editors: E. Alvira

Chapter 7 - USE OF ERROR THEORY IN THE COMPUTATIONAL METHODS DEVISED FOR KINEMATIC VISCOSITY - TEMPERATURE CORRELATIONS IN UNDEFINED PETROLEUM FRACTIONS
Authors / Editors: José Alberto Maroto Centeno and Manuel Quesada-Pérez

Chapter 8 - IMPROVEMENT TO CONVENTIONAL POTENTIAL FUNCTIONS BY MEANS OF ADJUSTABLE INTERATOMIC PARAMETERS
Authors / Editors: Teik-Cheng Lim

Chapter 9 - ORBITAL SIGNATURES AS A DESCRIPTOR OF CHEMICAL REACTIVITY: A NEW LOOK AT THE ORIGIN OF THE HIGHEST-OCCUPIED MOLECULAR ORBITAL DRIVEN REACTIONS
Authors / Editors: Teodorico C. Ramalho, Douglas H. Pereira, Rodrigo R. da Silva and Elaine F.F. da Cunha

Chapter 10 - WAVELET BASED APPROACHES AND HIGH RESOLUTION METHODS FOR COMPLEX PROCESS MODELS
Authors / Editors: Hongmei Yao, Tonghua Zhang, Moses O. Tade and Yu-Chu Tian

Chapter 11 - THE STABILITY AND ANTIAROMATICITY OF HETEROPHOSPHETES AND PHOSPHOLE OXIDES
Authors / Editors: Zoltán Mucsi and György Keglevich

Chapter 12 - A MODERN TOOL TO EVALUATE THE SOLVENT EFFECT ON ORGANIC SYSTEMS
Authors / Editors: Boaz Galdino de Oliveira

Chapter 13 - A MORPHOLOGICAL APPROACH TO THE OFFSET CURVE PROBLEM
Authors / Editors: Antomio Jimenno

Chapter 14 - A NEW COMPUTATIONAL CHEMISTRY AND COMPLEX NETWORKS APPROACH TO STRUCTURE-FUNCTION AND SIMILARITY RELATIONSHIPS IN PROTEIN ENZYMES
Authors / Editors: Riccardo Concu, Gianni Podda, Eugenio Uriarte, Francisco J. Prado-Prado, Miguel A. del Río Vazquez and Humberto González-Díaz

Chapter 15 - A NEW DENSITY FUNCTIONAL METHOD FOR ELECTRONIC STRUCTURE CALCULATION OF ATOMS AND MOLECULES
Authors / Editors: Amlan K. Roy

Chapter 16 - ADDITION THEOREMS FOR MULTI-CENTER INTEGRALS OVER EXPONENTIAL TYPE FUNCTIONS
Authors / Editors: Rachid Ghomari, Abdelati Rebabti, Ahmed Bouferguene and Hassan Safouhi

Chapter 17 - ON THE ZERO POINT ENERGY DIFFICULTY OF QUASICLASSICAL TRAJECTORY SIMULATIONS
Authors / Editors: Song Ling and Robert Q. Topper

Chapter 18 - DYNAMICAL SYSTEMS APPROACH FOR THE CHAPMAN-CRUTZEN MECHANISM
Authors / Editors: F.J. Uribe and R.M. Velasco

   Binding: Hardcover
   Pub. Date: 2010
   Pages: 7 x 10 507pp.
   ISBN: 978-1-60741-047-8
   Status: AV
  
Status Code Description
AN Announcing
FM Formatting
PP Page Proofs
FP Final Production
EP Editorial Production
PR At Prepress
AP At Press
AV Available
  
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Handbook of Computational Chemistry Research