Quantum-mechanical simulations, especially those based on density-functional theory, have become an extremely powerful tool to understand, predict, and design the properties of complex materials or devices. The challenges for simulations are to be quantitatively accurate in predicting the property of a well-defined system, and realistic in describing the complexity out of which a measurable observable arises. I'll describe a few examples from our own work in which we try to connect microscopic simulations with experimental data through the calculation from first-principles of spectroscopic information. Case studies include the thermomechanical properties and Raman signatures of carbon nanostructures; vibrational recognition of adsorption sites and Stark tuning for catalytic reactions at electrified interfaces; the discovery of a novel phase in the dehydrogenation of a complex hydride, and magnetic spectroscopies to identify the structure of solar-energy harvesting transition-metal complexes.
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