In the Frontiers of Computational Science: Lectures Presented in the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2005)George Maroulis, Theodore Simos Taylor & Francis, 28 Οκτ 2005 - 398 σελίδες This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2005), held in Corinth, Greece, October 2005. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume. |
Περιεχόμενα
Y Moreau and X Assfeld | 1 |
K Balasubramanian 1017 | 10 |
Patric CassamChenaï 1826 | 18 |
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2300 PA Leiden ab initio acetone algorithm applied approach approximation atoms B. M. Rode B3LYP basis sets binding energies Bloch wall calculations charge Chem Chemical Physics Chemistry chromophores complex Computational Sciences Volume configuration convergence correlation corresponding density functional theory derivatives diffusion coefficients dimer dipole dipole moment diradical diradical character effects electric field electron density equation error function estimated evaluation experimental Figure finite fuzzy geometry glycolic acid grid Hamiltonian helicenes hydrogen bonds hyperpolarizability initial interaction iterative kcal/mol learning rate Lett linear matrix method molecular dynamics molecular polarisability mutant nanocrystals Netherlands and Computational nonlinear obtained optical optimized orbital P.O. Box parameters Phys polarizability polarization polymer polymer solution potential procedure properties protein proton QM/MM quantum mechanical relativistic simulations SMP-EE solvation solvent spectra stability structure Table techniques temperature theoretical transfer transition values variable vector vibrational water molecules weight