000			04896cam a2200445Ii 4500
001			ocn911266396
003			OCoLC
005			20240726104728.0
008			150622s2015 nyu ob 001 0 eng d
040			_aNT _beng _erda _epn _cNT _dNT _dOCLCF _dEBLCP _dYDXCP
020			_a9781634823111 _q((electronic)l(electronic)ctronic)
050	0	4	_aQD480 _b.A383 2015
049			_aMAIN
245	1	0	_aAdvances in chemical modelingMihai V. Putz, editor.
260			_aNew York : _bNova Science Publishers, Incorporated, _c(c)2015.
300			_a1 online resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_adata file _2rda
490	1		_aChemistry research and applications
504			_a2
505	0	0	_aADVANCES 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
505	0	0	_a3.1. 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
505	0	0	_a2.3. 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)
505	0	0	_a4.1. 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
505	0	0	_aEquipment 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
520	0		_aIn 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.
530			_a2 _ub
650		0	_aChemical models.
650		4	_aAtoms.
650		4	_aChemical models.
650		4	_aPhysical sciences.
655		1	_aElectronic Books.
700	1		_aPutz, Mihai V., _e5
856	4	0	_zClick to access digital title | log in using your CIU ID number and my.ciu.edu password. _uhttpss://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=1014847&site=eds-live&custid=s3260518
942			_cOB _D _eEB _hQD _m2015 _QOL _R _x _8NFIC _2LOC
994			_a92 _bNT
999			_c76297 _d76297
902			_a1 _bCynthia Snell _c1 _dCynthia Snell