Faculty Profiles

Agostino Migliore
Assistant Research Professor of Chemistry
Fax: 
(919) 660-1605

Overview

Education:

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. “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. 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

Migliore, A., et al. “Water effects on electron transfer in azurin dimers.” Journal of Physical Chemistry B, vol. 110, no. 47, Nov. 2006, pp. 23796–800. Scopus, doi:10.1021/jp064690q. Full Text

Migliore, A., et al. “First-principles density-functional theory calculations of electron-transfer rates in azurin dimers..” The Journal of Chemical Physics, vol. 124, no. 6, Feb. 2006. Epmc, doi:10.1063/1.2166233. Full Text

Migliore, A., et al. “First-principles density-functional theory calculations of electron-transfer rates in azurin dimers.” Journal of Chemical Physics, vol. 124, no. 6, Jan. 2006. Scopus, doi:10.1063/1.2166233. Full Text

Pages