Trends and perspectives in modern computational science: lectures presented in the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2006) ; recognised conference by the European Society of Computational Methods in Sciences and Engineering (ESCMSE)
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 2006), held in Chania, Greece, October 2006. 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.
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W Glaz T Bancewicz J L Godel G MaroulisandA Haskopoulos
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algorithm anion approximation atoms B3LYP barchan basis set C.J. Cramer calculations CCSD(T charge Chem chemical chiral clusters coefficients complex components configuration contributions corresponding D.G. Truhlar density functional theory density matrix derived dimer dipole diradical diradical character dunes dynamics effect electric field electron correlation electronic structure enzyme equations equilibrium excited experiment experimental Figure free energies frequency gas phase geometry guanine Hamiltonian Hartree-Fock hydrogen bonding hyperpolarizability initio interaction intermolecular ions Kohn-Sham Lett linear liquid methods molecular molecules monomer Netherlands and Computational obtained optical optimized orbitals OVOS parameters perturbation Phys Physics polarizability polarization potential predicted properties proton Quantum Chem quantum chemistry quantum mechanical radicals Raman relativistic resonance respectively scattering shown simulation solution solvation solvent spectra spectroscopy spectrum spin surface symmetry Table tautomers tensor theoretical transition V. H. Smith values vibrational wave function