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Advances in Chemical Modeling


en Limba Engleză Hardback – 31 mai 2015
In todays modern economy, and in strategic management more precisely, which is often driven by scientific and technological research-development and innovations, the best position in a market is held by the so called advantage - competitive, sustainable, or perennial! Competitive associates are in the so called red oceans where firms, products, and organisations offer and compete for the same customer segment. Perennial advantage associates, in contrast, create blue oceans by which new products and markets couple and create peaceful waves and a no-competition landscape! But what about sustainability? Sustainability may be regarded as a sub-class of perenniality and might eventually end the disruptive innovation that potentially attracts and converts non-customers to actual customers in a blue ocean enterprise! However, sustainability is not necessarily related to durability that is a measure of time after all; it instead address a strategic development by which a product or service, once created, can be returned to its original components without affecting the environment, whenever it is necessary, by present of future generations! It is therefore a two sided attribute of products, services and processes, with a high degree of cybernetics inside, in the sense of inverse-connections, feed-back, and integrated-parts-in-whole construct. In modern chemistry, the so called nano-chemistry, sustainability means: controlling design, controlling synthesis, atomic-and-molecular memory, intelligent materials that are able to reverse their entropy at certain stimulus and triggering points, etc. This is what we may call sustainable nano-chemistry! It is still a large idealisation of most chemical processes, yet it is fulfilled by certain parts of chemical research, especially those involved in nano-science and technology with sustainable degrees! Aiming to document this desirable and sustainable future of nano-chemistry, the present volume, while continuing the precedent in the series, contains world class chapters in the allied fields of Structural Physical Chemistry, Structural Modeling Chemistry, Nano-chemistry by Graph Theory, Nano-chemistry by Molecular Topology, QSAR (Quantitative-Structure-Activity Relationships), and Frontier Theories in Physical-Chemistry.
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Specificații

ISBN-13: 9781634823104
ISBN-10: 1634823109
Pagini: 425
Dimensiuni: 180 x 260 x 32 mm
Greutate: 1.09 kg
Editura: Nova Science Publishers Inc

Cuprins

Preface; From Kohn-Sham to Gross-Pitaevsky Equation within Bose-Einstein Condensation psi-Theory; Generalizing the McClelland & Koolen-Moulton Inequalities for Total pi-Electron Energy; Internuclear Separations Using Least Squares & Neural Networks for 46 New Main-group Diatomics; Normalization of Atomic Space Based on the Six Dimensional Cuboctahedron; The Algebraic Chemistry of Electronegativity; The Correlation of the Variation of the Chemical Reactivity & Site Selectivity of Benzene, Naphthalene & Azulene in Terms of Density Functional Descriptors; Theoretical Study on Ground & Excited States of 3,5-diacetyl-1,4- dihydrolutidine; Computational Study of Excited-State Intramolecular-Proton-Transfer of o-Hydroxybenzaldehyde, o-Formyl-Substituted Phenols, & 5-Substituted Salicylaldehydes; Heptahapticity in Binuclear Cycloheptatrienyltungsten Carbonyl Derivatives: Comparison with the Chromium & Molybdenum Analogues; Moment of Inertia of Chiral Molecules as a Parameter for Calculating Specific Rotation: Conformational Effects in 2-Substituted Butanes; Theoretical Study of Nucleophilic Behaviour of 3,4-Dioxa-7-thia-cyclopenta[a]pentalene & 3,7-Dioxa-4-thia-cyclopenta[a]pentalene using ab intio & DFT-based Reactivity Descriptors; Theoretical Study of 1, 3-Dipolar Cycloadditions of Phenyl Azide with Different Olefins Using DFT-based Reactivity Indexes; Spin Transition under Influence of Pressure; Detection & Structure of [(LiClO4)2Li]+ in Gas Phase. Smallest Triple Stranded Helix; An Elliptic Model for Detonation Velocity; Detonation Velocity A Molecular Aspect; Kinetics & Mechanism of the Thermal Decomposition Reaction of 3,6-diphenyl-1,2,3,5-tetroxane in Solution; Modeling of Ethylene Polymerization with Zirconocene Catalyst & Estimation of Kinetic Parameters using Differential Evolution Algorithm; Topological Study of Schwarzitic Junctions in 1D Lattices; All-Pentagonal Face Nano-Dendrimer & Related Structures; Graphs with Minimal Value of Wiener & Szeged Number; Overlap Topologies Determining the Predominant Routes of Electrophilic & Nucleophilic Reactions; Topological Property of Fullerenes with Exactly 50 + 10n Carbon Atoms; New Version of Atom-Bond Connectivity Index of TurC4C8(S) Nanotube; Modeling & Simulation of a Urea-Spray for Automotive Urea-SCR Applications; Insight into Protein-Backbone H-bonds Contribution to Energetic of Protein-Peptide Binding; Amino Acid Distribution in Transmembrane Regions: A Statistical Analysis & Comparison with Globular Proteins; New Approach in Drug Delivery Systems; Correlation of the Drug Activities & Identification of the Reactive Sites in the Structure of Some Anti-Tubuculour Juglone Derivatives in Terms of the Molecular Orbital & the Density Functional Descriptors; Modeling Chlorinated Polycyclic Aromatic Hydrocarbons (Cl-PAH) Eco- & Toxicology by QSAR-OECD ToolBox Facility; Should We Worry about the Earths Calculated Warming at 0.7 degrees C over the Last 100 Years when the Observed Daily Variations over the Last 161 Years Can Be as High as 24 degrees C; Modeling Eastern Adriatic Photochemical Pollution; Modeling Sulfuric Acid Molecule with Elastic Spheres; Combinatorial Models of Polymers Subject to a Force; Zeolites: Geometry & Combinatorics; An Algorithm for Computing Atomic Size Incorporating the Relativistic Effect; Comments on a Graph Model Related to Chemistry; Organizing Principles & Gaps in the Periodic Table: Do We Find Manifestations of Convenience, Anthropocentrism, or Folksonomy; Batalin-Fradkin-Tyutin Approach of U(1) Massive Boson in Non−Commutative Space; Index.