TY  - BOOK
AU  - Putz,Mihai V.
TI  - Advances in chemical modelingMihai V. Putz, editor
T2  - Chemistry research and applications
SN  - 9781634823111
AV  - QD480 .A383 2015
PY  - 2015///
CY  - New York
PB  - Nova Science Publishers, Incorporated
KW  - Chemical models
KW  - Atoms
KW  - Physical sciences
KW  - Electronic Books
N1  - 2; ADVANCES IN CHEMICAL MODELING. VOLUME 5; ADVANCES IN CHEMICAL MODELING. VOLUME 5; Library of Congress Cataloging-in-Publication Data; Contents; Preface: Modeling Nano-Chemistry; PART I: STRUCTURAL PHYSICAL CHEMISTRY; Chapter 1: Chemical Orthogonal Spaces (COSs): From Structure to Reactivity to Biological Activity; Abstract; 1. Introduction; 2. COS1: Chemical Reactivity; 2.1. Electronegativty and Chemical Hardness; 2.2. Golden Ratio Driving Chemical Reactivity 10.; 2.3. Chemical Power Index; 2.4. Structural Coloring with Chemical Reactivity; 3. COS2: Electronic Localization; 3.1. Electronic Localization Function3.2. Electronic Density Derivatives; 4. COS3: Bondonic Condensation of Chemical Bonding; 5. COS4: Enzyme-Substrate Interaction's Logistics; 6. COS5: Chemical Structure-Biological Activity Correlation; Conclusion; Acknowledgment; References; Chapter 2: Bonding in Orthogonal Space of a Chemical Structure: From in Cerebro to in Silico*; Abstract; 1. Introduction; 2. Theory of Orthogonal Chemical Bonding (OCB); 2.1. Extending the Heisenberg Uncertainty Principle; 2.2. The Principle of Chemical Action among the Reactivity Principles; 2.3. QSAR Employing the Reactivity DFT. Applications on Nano-Materials with Biological Response2.4. Orthogonal-Quantum Modeling of Chemical Bond by Bondons and Associate Nano-Systemic Properties; 3. Special-Orthogonal Theories of Chemical Structure-Biological Activity Relationships (SO-SAR); 3.1. Double-QSAR Algorithm in Chemical Reactivity; 3.2. Variational-Orthogonal Modeling of Chemical Bonding of the Ligand-Receptor Interaction by QSAR; 4. Towards a Unified Theory of Special Orthogonal Chemical Bonding with Biological Activity (SO-OCB-SAR); 4.1. Orthogonal Algorithms of Residual-QSAR and of Alert-QSAR (as doubled-QSAR algorithms) in Modeling of Carcinogenicity and Mutagenicity4.2. Orthogonal Multidimensional Models for Chemical Reactivity Correlated with Bio-Eco-Pharmacological Activity on Quantum, Nano- and Spectral- Information; 4.3. Modeling the Topo-Dynamics of Chemical Bonding within the Multidimensional Orthogonal Space of Chemical Reactivity; Conclusion; Note and Acknowledgments; References; Chapter 3: Thermolysis Reaction in Diperoxide and the Effect of Functional Groups; Abstract; Introduction; Materials and Methods; Equipment and Working ConditionsCalculation Methods; Results and Discussion; Conclusion; References; Chapter 4: Do the Fukui Function and Local Softness Specify the Softest and Hardest Regions of Porphyrin?; Abstract; 1. Introduction; 2. The Global Reactivity Parameters; 3. The Local Reactivity Parameters; 4. The Atomic Charge; 5. Method of Computation; Conclusion; References; Chapter 5: Theoretical Investigation on β-Cyclodextrin Inclusion Compounds with Protonated Sulconazole by Semi-Empirical AM1 and PM3 Calculations; Abstract; Introduction; Method of Calculation; 2; b
N2  - In the 1970s, when something like chemical graph theory and molecular topology arose, the quantum chemical community began to criticize it, mainly with the argument that it reduced chemistry to mathematics, to empty meaningless numbers, to non-physical interpretable indices, to a combinatory without synthesis counterpart, to an algebra (matrices and polynomials) exercise; moreover, since the kenographs were mainly the objects of the chemical graph theory study, id est the chemical structures' skeleton (mostly of carbon-based contents) excluded the hydrogen structural influence (the most abundant
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