Handbook of Computational Chemistry Research


Charles T. Collett and Christopher D. Robson

This book presents ways in which computers can be used to solve chemical problems. One approach develops synoptic algebraic scaling laws to use in place of the case-by-case numerical integrations prescribed by traditional quantum chemistry. The ONIUM hybrid method combines a quantum mechanical method with the molecular mechanical method. One study includes placing functional constraints and testing the performance of the resulting constrained functionals for several chemical properties. A review of the known approximations for the temperature integral is included.

Some of the other areas of research discussed include protein coarse-grain models, a specific application of spherical harmonics, use of the FERMO concept to better explain reactions that are HOMO driven, wavelet based approaches and high resolution methods with successful application to a fixed-bed adsorption column model. There is a discussion of stability and thermodynamics, as well as kinetic properties of heterophosphetes and phosphole oxides. A model is proposed that applies methods and concepts in mathematical morphology paradigms to solve the problem of offset curves as well as a description of the solvent effects through the in silico procedures by the use of continuum and discrete models. A simulation method attempts to relate the microscopic details of a system to macroscopic properties of experimental interest. Techniques to retain the use of simple potential functions are also discussed, but with the possibility of allowing them to readjust their properties to fit the potential energy curves of the more complex functions. The Chapman-Cruzen mechanism is also studied using the ideas of the theory of dynamical systems.

Table of Contents


Recent Progress in ‘Algebraic Chemistry’; pp. 1-67
(Cynthia Kolb Whitney – Galilean Electrodynamics, Proceedings of the Natural Philosophy Alliance)

ONIOM and ONIOM-Molecular Dynamics Methods: Principles and Applications; pp. 69-95
(Toshiaki Matsubara – Center for Quantum Life Sciences and Graduate School of Science, Hiroshima University, Higashi-Hiroshima, Japan)

Constraining Optimized Exchange; pp. 97-125
(Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt – Dept. of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam, The Netherlands and others)

Temperature integral and its approximations; p. 127-152
(Junmeng Cai – Biomass Energy Engineering Research Center, School of Agriculture and Biology, Shanghai Jiao Tong Univ., Shanghai, P.R. China)

Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials pp. 153-191
(Laurence Leherte, Daniel P. Vercauteren – Laboratoire de Physico-Chimie Informatique, Univ. of Namur, Namur, Belgium)

The Effect of Molecular Structure on Confinement inside the B-Cyclodextrin Cavity; pp. 193-214
(E. Alvira – Departamento de Física Fundamental II, Universidad de La Laguna, Tenerife, Spain)

Use of Error Theory in the Computational Methods Devised for Kinematic Viscosity – Temperature Correlations in Undefined Petroleum Fractions; pp. 215-227
(José Alberto Maroto Centeno, Manuel Quesada-Pérez – Group of Physics and Chemistry of Linares, EPS of Linares, Jaén, Spain)

Improvement to Conventional Potential Functions by Means of Adjustable Interatomic Parameters; pp. 229-257
(Teik-Cheng Lim – School of Science and Technology, SIM University, Republic of Singapore)

Orbital Signatures as a Descriptor of Chemical Reactivity: A New Look at the Origin of the Highest-Occupied Molecular Orbital Driven Reactions; pp. 259-272
(Teodorico C. Ramalho, Douglas H. Pereira, Rodrigo R. da Silva, Elaine F.F. da Cunha – Department of Chemistry, Federal University of Lavras, Lavras, Brazil)

Wavelet Based Approaches and High Resolution Methods for Complex Process Models; pp. 273-302
(Hongmei Yao, Tonghua Zhang, Moses O. Tadé, Yu-Chu Tian – Department of Chemical Engineering, Curtin University of Technology, Perth, Australia and others)

The Stability and Antiaromaticity of Heterophosphetes and Phosphole Oxides; pp. 303-320
(Zoltán Mucsi, György Keglevich – Department of Organic Chemistry and Technology, Budapest University of Technology and Economics, Budapest, Hungary)

A Modern Tool to Evaluate the Solvent Effect on Organic Systems; pp. 321-335
(Boaz Galdino de Oliveira – Departamento de Pharmaceutical Sciences, Federal University of Pernambuco, Brazil)

A Morphological Approach to the Offset Curve Problem ;pp. 337-385
(Antomio Jimenno – Dept. of Computer Technology and Computation, Alicante Univ., Alicante, Spain)

A New Computational Chemistry and Complex Networks Approach to Structure-Function and Similarity Relationships in Protein Enzymes; pp. 387-408
(Riccardo Concu, Gianni Podda, Eugenio Uriarte, and Humberto González-Díaz – Unit of Bioinformatics and Connectivity Analysis (UBICA), Institute for Industrial Pharmacy, USC, Santiago de Compostela, Spain and others)

A New Density Functional Method for Electronic Structure Calculation of Atoms and Molecules; pp. 409-434
(Amlan K. Roy, Division of Chemical Sciences, Indian Institute of Science Education and Research (IISER), Salt Lake, Kolkata, India)

Addition Theorems for Multi-Center Integrals over Exponential Type Functions; pp. 435-465
Rachid Ghomari, Abdelati Rebabti, Ahmed Bouferguene, Hassan Safouhi –
Campus Saint Jean/Univ. Of Alberta, Edmonton, Canada and others)

On the Zero Point Energy Difficulty of Quasiclassical Trajectory Simulations; pp. 467-476
(Song Ling, Robert Q. Topper – Department of Chemistry, Medical Technology, and Physics, Monmouth University, Thomas A. Edison Hall of Science, West Long Branch, NJ)

Dynamical Systems Approach for the Chapman-Crutzen Mechanism; pp. 477-491
(F.J. Uribe, and R.M. Velasco – Department of Physics, Universidad Autonoma Metropotitana, Iztapalapa, Mexico}


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