Mathematical models and numerical algorithms are explored for several technological challenges in physics, chemistry, aerothermodynamics, and evolution of dynamic systems in economics and weather forecast. Various mathematical concepts are examined to evaluate multifold integrals, dynamics of strange attractors, and solutions of differential equations with small parameters at the highest deriva...

This paper concerns the application of reformulation techniques in mathematical programming to a specific problem arising in quantum chemistry, namely the solution of Hartree-Fock systems of equations, which describe atomic and molecular electronic wave functions based on the minimization of a functional of the energy. Their traditional solution method does not provide a guarantee of global opt...

a Department of Physical Chemistry, Eötvös University, H-1117 Budapest, Pázmány P. sétány 1/A, Hungary. E-mail: [email protected] b Department of Operations Research, Eötvös University, H-1117 Budapest, Pázmány P. sétány 1/C, Hungary. E-mail: [email protected] c Department of Physical Chemistry, Eötvös University, H-1117 Budapest, Pázmány P. sétány 1/A, Hungary. E-mail: riede...

1 Centre for Quantum and Molecular Structures, College of Science, Shanghai University, Shanghai, 200444, China 2 School of Mathematical and Physical Sciences, The University of Technology, Sydney, NSW 2007, Australia 3 School of Chemistry, The University of Sydney, NSW 2006, Australia 4 School of Chemistry, The University of Melbourne, VIC, Australia 5 Radboud University Nijmegen, Institute fo...

Abstract The purpose of this work is to demonstrate how the first order ordinary differential equation may be use as a mathematical model explain chemical processes and mixture situations. application degree was analyze in modeling some phenomena, such clarifying problems mixing solutions both single multiple tank systems. These were develope with presentation form include n-tank.

Labile metal complexes have a useful coordination bond; which is weaker than a covalent C–C bond and is reversibly and dynamically formed and dissociated. Such labile metal complexes also can be used to construct chiral shapes and offer dynamic conversion of chiral molecular shapes in response to external stimuli. This review provides recent examples of chirality induction and describes the dyn...

This paper evaluates the concentration estimates from a comprehensive model, The Air Pollution Model (TAPM), developed by Australia’s CSIRO (Commonwealth Scientific and Industrial Research Organization) with observations from a field study conducted in 2005 at Wilmington, a coastal urban area located south of Los Angeles. The performance of TAPM in describing the results from the field study wa...

We describe a new construction algorithm for the recursive generation of all non-isomorphic IPR fullerenes. Unlike previous algorithms, the new algorithm stays entirely within the class of IPR fullerenes, that is: every IPR fullerene is constructed by expanding a smaller IPR fullerene unless it belongs to a limited class of irreducible IPR fullerenes that can easily be made separately. The clas...