Advances in Chemical Modeling. Volume 3


Mihai V. Putz (Editor)
Laboratory of Computational and Structural Physical-Chemistry for Nanosciences and QSAR, Department of Biology-Chemistry,West University of Timişoara, Timișoara, Romania

Series: Chemistry Research and Applications
BISAC: SCI013000

This book presents and discusses current research in the study of chemical modeling. Topics discussed include the periodic law and the Scerri’s periodic table; the family resemblance view of quantum mechanics; the relationship between electronic sharing in bonding and electronegtivity equalization of atoms in molecules; Gordy’ atomic electronegatiity ansatz; amphoteric, amphihydric and ambisaline; from cyclic silylenes to allenic strutures; and modeling and simulation of isothermal fixed-bed adsorption column. (Imprint: Nova)



Table of Contents

Preface: Modeling Chemistry, In Cerebro and In Silico
(Mihai V. Putz)

1. Big Chemical Ideas in The Context: The Periodic Law and the Scerri’s Periodic Table
(Mihai V. Putz)

2. The Family Resemblance View of Quantum Mechanics
(Constantin Antonopoulos)

3. On Relationship between Electronic Sharing in Bonding and Electronegativity Equalization of Atoms in Molecules
(Mihai V. Putz)

4. Gordy’s Atomic Electronegativity Ansatz – Revisited
(Nazmul Islam, Arindam Jana, Minakshi Das, Bulbul Bhaumik)

5. Amphoteric, Amphihydric And Ambisaline: Are These Descriptive Concepts Manifestations of Convenience, Anthropocentrism, or Folksonomy?
(Kathleen F. (Kay) Edwards and Joel F. Liebman)

6. From cyclic silylenes to allenic structures
(Klára Tarcsay Petrov, Tamás Veszprémi)

7. Modeling and simulation of isothermal fixed-bed adsorption column: comparison of pore and solid diffusion mass transfer
(Dipaloy Datta and Suresh Gupta)

8. Elastic Sphere Model Of Some Inorganic Molecules
(Gavril Niac)

9. Electron-Poor Polyhedra in Metallaborane Structures: Metal Atoms at Degree 7 Vertices of Capped isocloso Deltahedra
(R. Bruce King)

10. The Highly Unsaturated Binuclear Fluoroborylene Iron Carbonyls Fe2(BF)2(CO)n (n = 5, 4): Evidence for a Novel Bridging Difluorodiborene Ligand
(Liancai Xu, Qian-shu Li, Yaoming Xie, R. Bruce King, and Henry F. Schaefer III)

11. Golden graphs
(Tomaz Pisanski, Patrick W. Fowler)

12. The Z Index and Number Theory. Continued fraction, Euler’s continuant, and caterpillar graph.
(Haruo Hosoya)

13. Graphs with given number of cut-edges and minimal value of Wiener number
(Petra Sparl and Janez Zerovnik)

14. The E and S Thermodynamic Directed Graphs
(Lionello Pogliani)

15. A Graph Model Related To Chemistry
(Edgar G. DuCasse, Louis V. Quintas)

16. On Altered Wiener Indices of Trees and Molecular Trees
(Bo Zhou, Nenad Trinajstić)

17. The Eccentric Connectivity Index of Nanostar Dendrimers
(M. Saheli and A. R. Ashrafi)

18. Omega polynomial in crystal-like single type face/ring networks
(Mircea Diudea and Aleksandar Ilić)

19. Multi-tori by a pentagon/hexagon-triple unit
(Mircea Diudea)

20. Graphene Topological Modifications
(Franco Cataldo, Ottorino Ori, Ante Graovac)
21. The Bipartite Edge Frustration of Some Infinite Families of Fullerenes
(Zahra Yarahmadi, Ali Reza Ashrafi, Modjtaba Ghorbani)

22. Computing Schultz and modified Schultz polynomials of C80 Fullerene by GAP program
(Ali Iranmanesh and Samaneh Mirzaie)

23. The area generating function for simple-2-column polyominoes with hexagonal cells
(Svjetlan Feretic, Nenad Trinajstic)

24. Upper Bound for Total Domination Number on Linear and Double Hexagonal Chains
(Snjezana Majstorovic, Antoaneta Klobucar)

25. The Integer-Valued Characters of Tert-Butyl Alcohol
(Ali Moghani, Alireza Gilani, Soroor Naghdi)

26. On the Models of Cross-linking Efficiency of Cotton Cellulose obtained by Genetic Programming
(Maja Rotovnik, Miran Brezocnik, Olivera Sauperl and Janez Zerovnik)

27. Molecular Classification of Thiocarbamates with Cytoprotection Activity against Human Immunodeficiency Virus
(Francisco Torrens and Gloria Castellano)

28. Molecular evolution-directed approach for designing of β-methylaspartate mutase from the sequences of Haloarchaea
(P. Chellapandi and J. Balachandramohan)
29. Characterization of Polycyclic Aromatic Hydrocarbon Profiles by Multivariate Statistical Analysis
(D.J. Marino, E.A. Castro, L.Massolo, A. Mueller, O. Herbarth, and A.E. Ronco)

30. Models for Prediction of Braf Inhibitory Activity of 2,6-Disubstituted Pyrazines
(R. Dutt, H. Dureja, A.K. Madan)

31. Semi-Random Descriptors in QSAR/QSPR Studies
(Lionello Pogliani)

32. Spectral-SAR Realization of OECD-QSAR Principles
(Mihai V. Putz, Ana-Maria Putz, Ramona Barou)

33. Testing Elemental Periodicity by QSPR
(Mihai V. Putz, Cosmin Ionașcu, Adrian Chiriac)


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