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What's New in Chemistry - 2013

of Bits and Bonds: Hi-Tech Methods Predict the Newest Molecules

Speaker: Anne-Frances Miller
Date: Monday, February 11, 2013 at 6:30 p.m.   Seating is limited. Reservations required.
Location: Davis Marksbury Building


You will never meet an individual molecule on the street, but you can get to know one using new techniques and extraordinary visualization software available even for phones. We can design molecules with desired properties, simulate their interactions with other molecules, and identify the ones worth pursuing before actually making them in the lab. Now we can catch a glimpse of the symphony of reactions among the millions of molecules that underlie life. Bring your imagination and meet an exciting addition to the research chemist’s toolkit.

What's New in Science - From Electrons to Materials: How Small is Small?

Part 1 of 4: We discuss the scale of atoms and their constituents, and explore some things that we know about interactions and forces within the atom.

What's New in Science - Quantization

Part 2 of 4: A quick tour through the development of Bohr’s model of the atom concludes with calculation of the allowable (quantized) energies of an electron orbiting in a Hydrogen atom. Electron states, and transitions between states are presented, as are their related spectra.

What's New in Science - Computing a Small Molecule: Water

Part 3 of 4: Understanding molecules requires more sophisticated models. Modeling software is introduced, which we use to build a model of water, and simulate its vibrations and stretching.

What's New in Science - Computing molecular properties

Part 4 of 4: The modeling software gives us a look at CO2, polarity and means of understanding real-world properties such as ability to solvate salts or trap heat. We learn there is important interplay between real measurements in the lab and the software calculations. Measurements let us test the validity of calculations on known materials, suggesting how well the calculations can do in predicting new, but similar, molecules. This technique allows us to identify the most promising new molecular designs for actual creation in the lab.