Faculty Profiles

Agostino Migliore
Assistant Research Professor of Chemistry
5301 French Family Science Center, 124 Science Drive, Durham, NC 27708
(919) 660-1633
(919) 660-1605



Postdoctoral Fellow, School Of Chemistry, Tel Aviv University (Israel) 2009 - 2012

Postdoctoral Researcher, Center For Molecular Modeling, University of Pennsylvania 2007 - 2009

Ph.D., Università Degli Studi di Modena e Reggio Emilia (Italy) 2007

Research Areas:
Theoretical, Physical, Biological, Nanoscience and Materials

Migliore, A., et al. “On the relationship between molecular state and single electron pictures in simple electrochemical junctions.” Physical Chemistry Chemical Physics, vol. 14, no. 40, Oct. 2012, pp. 13746–53. Scopus, doi:10.1039/c2cp41442b. Full Text

Migliore, A., and A. Nitzan. “On the evaluation of the Marcus-Hush-Chidsey integral.” Journal of Electroanalytical Chemistry, vol. 671, Apr. 2012, pp. 99–101. Scopus, doi:10.1016/j.jelechem.2012.02.026. Full Text

Migliore, A., and A. Nitzan. “Nonlinear charge transport in redox molecular junctions: A marcus perspective.” Acs Nano, vol. 5, no. 8, Aug. 2011, pp. 6669–85. Scopus, doi:10.1021/nn202206e. Full Text

Migliore, A. “Nonorthogonality problem and effective electronic coupling calculation: Application to charge transfer in π-stacks relevant to biochemistry and molecular electronics.” Journal of Chemical Theory and Computation, vol. 7, no. 6, June 2011, pp. 1712–25. Scopus, doi:10.1021/ct200192d. Full Text

Sit, P. H. L., et al. Quantitative Description of Electron Transfer Reactions. Oct. 2010, pp. 457–87. Scopus, doi:10.1002/9780470630693.ch15. Full Text

Sit, P. H. L., et al. “Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase.” Journal of Chemical Theory and Computation, vol. 6, no. 9, Sept. 2010, pp. 2896–909. Scopus, doi:10.1021/ct900599q. Full Text

Vázquez-Mayagoitia, A., et al. “Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine.” Journal of Physical Chemistry B, vol. 113, no. 43, Oct. 2009, pp. 14465–72. Scopus, doi:10.1021/jp9057077. Full Text

Migliore, Agostino. “Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA pi-stacks.The Journal of Chemical Physics, vol. 131, no. 11, Sept. 2009, p. 114113. Epmc, doi:10.1063/1.3232007. Full Text

Migliore, A., et al. “First principles effective electronic couplings for hole transfer in natural and size-expanded DNA.” Journal of Physical Chemistry B, vol. 113, no. 28, July 2009, pp. 9402–15. Scopus, doi:10.1021/jp904295q. Full Text

Migliore, A., et al. “Evaluation of electronic coupling in transition-metal systems using DFT: Application to the hexa-aquo ferric-ferrous redox couple.” Journal of Chemical Theory and Computation, vol. 5, no. 2, Feb. 2009, pp. 307–23. Scopus, doi:10.1021/ct800340v. Full Text