Dr. Nicholas Valley










Ph.D in Physical Chemistry (2012)

Northwestern University 

Advisor: Dr. George Schatz


B.S. in Chemistry (2007)

University of Notre Dame



    I investigate the behavior of atmospherically relevant organic molecules at the air/water interface using computational methods. This involves modeling of the organic molecules at water surfaces using classical molecular dynamics and performing conformational and orientational analyses. Density functional theory response calculations allow generation of VSFS spectra that can be compared with experimental results directly.


1. Kleinman, S. L.; Sharma, B.; Blaber, M. G.; Henry, A. I.; Valley, N.; Freeman, R. G.; Natan, M. J.; Schatz, G. C.; Van Duyne, R. P. Structure Enhancement Factor Relationships in Single Gold Nanoantennas by Surface-Enhanced Raman Excitation Spectroscopy. J. Am. Chem. Soc. 2013, 1, 301-308.

2. Greeneltch, N. G.; Davis, A. S.; Valley, N. A.; Casadio, F.; Schatz, G. C.; Van Duyne, R. P.; Shah, N. C. Near-Infrared Surface-Enhance Raman Spectroscopy (NIR-SERS) for the Identification of Eosin Y: Theoretical Calculations and Evaluation of Two Different Nanoplasmonic Substrates. J. Phys. Chem. A 2012, 48, 11863-11869.

3. Fahrenbach, A. C.; Sampath, S.; Late, D. J.; Barnes, J. C.; Kleinman, S. L.; Valley, N.; Hartlieb, K. J.; Liu, Z. C.; Dravid, V. P.; Schatz, G. C.; Van Duyne, R. P.; Stoddart, J. F. A Semiconducting Organic Radical Cationic Host-Guest Complex. ACS Nano 2012, 11, 9964-9971.

4. Jiang, N.; Foley, E. T.; Klingsporn, J. M.; Sonntag, M. D.; Valley, N. A.; Dieringer, J. A.; Seideman, T.; Schatz, G. C.; Hersam, M. C.; Van Duyne, R. P. Observation of Multiple Vibrational Modes in Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy Combined with Molecular-Resolution Scanning Tunneling Microscopy. Nano Lett. 2012, 12, 5061-5067. (Cover: October 10, 2012)

5. Mullin, J.; Valley, N.; Blaber, M.; Schatz, G. C. Combined Quantum Mechanics (TDDFT) and Classical Electrodynamics (Mie Theory) Methods for Calculating Surface Enhanced Raman and Hyper-Raman Spectra. J. Phys. Chem. A 2012, 38, 9574-9581.

6. Valley, N.; Jensen, L.; Autschbach, J.; Schatz, G. C. Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles. In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology; Reimers, J. R., Ed. John Wiley & Sons: Hoboken, NJ, 2011; pp 493-514.

7. Kleinman, S. L.; Ringe, E.; Valley, N.; Wustholz, K. L.; Phillips, E.; Scheidt, K. A.; Schatz, G. C.; Van Duyne, R. P. Single-Molecule Surface-Enhanced Raman Spectroscopy of Crystal Violet Isotopologues: Theory and Experiment. J. Am. Chem. Soc. 2011, 133, 4115-4122.

8. Wustholz, K. L.; Henry, A. I.; McMahon, J. M.; Freeman, R. G.; Valley, N.; Piotti, M. E.; Natan, M. J.; Schatz, G. C.; Van Duyne, R. P. Structure-Activity Relationships in Gold Nanoparticle Dimers and Trimers for Surface-Enhanced Raman Spectroscopy. J. Am. Chem. Soc. 2010, 132, 10903-10910.

9. Valley, N.; Jensen, L.; Autschbach, J.; Schatz, G. C. Theoretical Studies of Surface Enhanced Hyper-Raman Spectroscopy: The Chemical Enhancement Mechanism. J. Chem. Phys. 2010, 133, 054103.

10. Scott, A.; Risko, C.; Valley, N.; Ratner, M. A.; Janes, D. B. Molecular Modulation of Schottky Barrier Height in Metal-Molecule-Silicon Diodes: Capacitance and Simulation Results. J. Appl. Phys. 2010, 107, 024505.

11. Valley, N. A.; Wiest, O. Methyl Substituent Effects in Radical Cation Diels-Alder Reactions. J. Org. Chem. 2007, 72, 559-566.

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