Cantitate/Preț
Produs

Handbook of Computational Chemistry Research

Editat de Charles T. Collett, Christopher D. Robson
en Limba Engleză Hardback – 3 ian 2009
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.
Citește tot Restrânge

Preț: 171498 lei

Preț vechi: 235452 lei
-27% Nou

Puncte Express: 2572

Preț estimativ în valută:
32826 34420$ 27123£

Carte disponibilă

Livrare economică 09-23 ianuarie 25

Preluare comenzi: 021 569.72.76

Specificații

ISBN-13: 9781607410478
ISBN-10: 1607410478
Pagini: 507
Ilustrații: tables, charts & illus
Dimensiuni: 186 x 263 x 33 mm
Greutate: 1.09 kg
Editura: Nova Science Publishers Inc

Cuprins

Preface; Recent Progress in 'Algebraic Chemistry'; ONIOM and ONIOM-Molecular Dynamics Methods: Principles and Applications; Constraining Optimized Exchange; Temperature integral and its approximations; A New Density Functional Method for Electronic Structure Calculation of Atoms and Molecules; Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials; The Effect of Molecular Structure on Confinement inside the B-Cyclodextrin Cavity; Use of Error Theory in the Computational Methods Devised for Kinematic Viscosity - Temperature Correlations in Undefined Petroleum Fractions; Addition Theorems for Multi-Center Integrals over Exponential Type Functions; Improvement to Conventional Potential Functions by Means of Adjustable Interatomic Parameters; On the Zero Point Energy Difficulty of Quasiclassical Trajectory Simulations; Orbital Signatures as a Descriptor of Chemical Reactivity: A New Look at the Origin of the Highest-Occupied Molecular Orbital Driven Reactions; Dynamical Systems Approach for the Chapman-Crutzen Mechanism; Wavelet Based Approaches and High Resolution Methods for Complex Process Models; The Stability and Antiaromaticity of Heterophosphetes and Phosphole Oxides; A Modern Tool to Evaluate the Solvent Effect on Organic Systems; A Morphological Approach to the Offset Curve Problem; A New Computational Chemistry and Complex Networks Approach to Structure-Function and Similarity Relationships in Protein Enzymes; Index.