Handbook of Computational Chemistry Research
Editat de Charles T. Collett, Christopher D. Robsonen Limba Engleză Hardback – 3 ian 2009
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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
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.