Computational. Density functional theory (DFT) calculations have been per- formed with the Gaussian09 software package34 employing the B3LYP functional.35,36 Reaction coordinates have been scanned at the 6-31+G* level of theory to locate transition states and intermediates. The identified structures have been re-optimized with the 6-311++G(2d,p) basis set to obtain more accurate energies. Vibrational frequencies of the possible reaction product structures have also been computed at the B3LYP/6-311++G(2d,p) level of theory. The frequencies of the computed spectra are scaled uniformly with a factor of 0.96 to correct for anharmonicities and are subsequently convoluted with a Gaussian line shape with a full width at half maximum (FWHM) of 30 cm—1 to facilitate compar- xxxx between the experimental and computational spectra.
Computational. In order to attain this competency, students should be able to understand the value of, and the limitations associated with, computational methods.
Computational. Research that has a need for computational infrastructure.
Computational. Solid and Structural Mechanics, Fluid Dynamics, Acoustics, Electromagnetics, Physics, Chemistry, Applied Mathematics, and Computer Sciences) hereinafter called “fields of ECCOMAS” with the objective of • exchanging scientific and technical information concerning basic and applied research; • supporting the development of mathematical models, numerical and computer methods, simulations and numerical data bases; • promoting advanced research for industrial applications; • promoting European achievements in the fields of ECCOMAS on a worldwide scale; • supporting the cooperation on a European level of universities, research institutes, and industries engaged in the fields of ECCOMAS; • stimulating and promoting education in the fields of ECCOMAS; • acting as an advisor to the European Commission for identifying, coordinating and disseminating innovative research directions in the fields of ECCOMAS; • establishing advisory committees in strategic areas in the fields of ECCOMAS; • providing forums and meetings for the dissemination of knowledge.
