Crystallography at SUNY Buffalo
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Relativistic Scattering Factors

Relativistic Scattering Factors for Ions

Analytical Fit to Relativistic Scattering Factors

Analytical Fit to Relativistic Scattering Factors for Ions

Analytical Wave Functions for Relativistic Atoms

 Our Time-Resolved Work as Described

in The Scientist read

Our Photocrystallography Work as Described

in Biophotonics  read

 

Questions:

  • Can we combine spectroscopy and diffraction in the study of excited states of molecules in crystals? 

  • Can we accurately map the electron density in a crystal using X-ray diffraction, and what does this density tell us about chemical bonding? 

  • Can we use charge densities to derive the electrostatic interactions between molecules? 

  • Can we improve time-resolved diffraction techniques to allow monitoring of chemical reactions on a picosecond timescale?

We are developing new methods to answer such questions, using the equipment in our Buffalo laboratory, as well as synchrotron facilities at the Advanced Light Source (APS Chicago, IL, USA) and at the Advanced Ring in Tsukuba, Japan. The following pages will give information on our recent publications, equipment in the laboratory and at the synchrotron sources, and on the members of our research group. For further information, please feel free to call or e-mail us at any time.
 

 


Metal Nitrosyl Work

 
 
 

Below: Bonding effects on the charge density in a protein molecule constructed from the University at Buffalo Databank (UBDB) of transferable atoms:  Left: the deformation density in the polypeptide bond between Gly210 and Phe211 in the syntenin PDZ2 domain. Right: the imidazole ring of His208 with ND1 nitrogen protonated. Contour levels at 0.05 e/3; positive contours, blue, negative contours, red, and zero contour, black.  From: Paulina Dominiak, Anatoliy Volkov, Xue Li, Marc Messerschmidt, and Philip Coppens,  Journal of Chemical Theory and Computation, 2006.