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DREAMS Report Summary

Project ID: 320951
Funded under: FP7-IDEAS-ERC
Country: Italy

Final Report Summary - DREAMS (Development of a Research Environment for Advanced Modelling of Soft matter)

On going developments of hardware and software are changing computational molecular sciences from a strongly specialized research area to a general tool in the inventory of most researchers.
Increased interactions between experimentally-oriented users and theoretically-oriented developers of new methods and models would result in more robust, flexible and reliable tools and studies for the systems of increasing complexity, which are of current scientific and technological interest. This is the philosophy behind the DREAMS project, which has led, together with several scientific achievements, to the development of an integrated cyber-infrastructure offering an invaluable aid in pre-organizing and presenting in a more direct way the information produced by measurements and/or computations focusing attention on the underlying physical-chemical features without being concerned with technical details.
New models have been developed for the simulation of linear and nonlinear optical properties of molecular systems of increasing size and complexity including stereoelectronic, dynamic, as well as heterogeneous and anisotropic environmental effects, within a multi-level approach.
For the post-treatment of spectroscopic simulations (which are the heart of the DREAMS project) to the best of our knowledge, none of the available all-in-one packages is flexible enough to process the rich information produced by electronic structure codes excited electronic states. For this reason a new graphical user interface (the VMS-Draw) has been designed to include several other post-processing tools, including, for instance, the plot the contributions of different electronic transitions to the different bands of absorption of emission spectra.
For quantitative reproduction of vibrational spectra, anharmonic contributions are mandatory, and can be effectively taken into account by the second order vibrational perturbation theory, which has been extended during the DREAMS project to linear and symmetric tops, to the intensities of different spectroscopies (IR, Raman, VCD, ROA) and to all kinds of resonances. Several tools have been made available to analyze in detail the outcome of such computations.
Time independent and time dependent models for taking into account vibronic contributions in electronic spectra have been developed and implemented within the DREAMS project. All kinds of one-photon spectra (absorption, fluorescence, ECD, CPL) together with resonance Raman and ROA can be treated by the same general computational tool. Several tools have been set up in order to visualize changes accompanying electronic excitations. Furthermore we have developed an integrated environment for direct comparison between different types of theoretical and experimental spectra. It provides a highly customizable plotting functionality via user-modifiable settings in order to produce publication quality graphs and to communicate complex ideas with clarity, precision, and efficiency.
For more advanced and interactive graphical representations (both 2D and 3D) we have developed and integrated in the general platform the CAFFEINE tool, which allows different representations of very complex systems and their management in different interactive environments (from PC’s to the CAVE-3D) in real time.
All these computational tools have been applied in pilot applications aimed at the development of new ‘smart’ soft-nano-materials with tailored functionalities, e.g. photoresponsive hybrid dye-polymer films.

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