Publications of Agostino Migliore

Preprints

  1. Lin, J; Migliore, A; Skourtis, SS; Virshup, A; Zhang, P; Beratan, DN, "Addressing solar energy design and optimization challenges with theory", Abstracts of Papers of the American Chemical SocietyAugust,, 2014, 248, 1 pages, AMER CHEMICAL SOC.

  2. Shafei, S; Migliore, A; Beratan, DN, "Protein electron transfer in extremeophiles", Abstracts of Papers of the American Chemical SocietyAugust,, 2014, 248, 1 pages, AMER CHEMICAL SOC.

  3. Migliore, A; Beratan, DN, "Cu-To-Cu Electron Tunneling in Copper Monooxygenases", Biophysical JournalJanuary,, 2014, 106(2), 588a-588a, Elsevier BV [doi].

Journal Articles

  1. Teo, RD; Migliore, A; Beratan, DN, "Mutation effects on charge transport through the p58c iron-sulfur protein", Chem. Sci.July,, 2020, 11(27), 7076-7085 [doi] [abs].

  2. Teo, RD; Smithwick, ER; Migliore, A, "2'-Deoxy-2'-fluoro-arabinonucleic acid: a valid alternative to DNA for biotechnological applications using charge transport.", Physical Chemistry Chemical Physics : PccpOctober,, 2019, 21(41), 22869-22878 [doi] [abs].

  3. Migliore, A, "How To Extract Quantitative Information on Electronic Transitions from the Density Functional Theory "Black Box".", Journal of Chemical Theory and ComputationSeptember,, 2019, 15(9), 4915-4923 [doi] [abs].

  4. Teo, RD; Wang, R; Smithwick, ER; Migliore, A; Therien, MJ; Beratan, DN, "Mapping hole hopping escape routes in proteins.", Proceedings of the National Academy of Sciences of the United States of AmericaAugust,, 2019, 116(32), 15811-15816 [doi] [abs].

  5. Teo, RD; Rousseau, BJG; Smithwick, ER; Felice, RD; Beratan, DN; Migliore, A, "Correction: Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling.", ChemJune,, 2019, 5(6), 1682-1684 [doi] [abs].

  6. Teo, RD; Rousseau, BJG; Smithwick, ER; Di Felice, R; Beratan, DN; Migliore, A, "Charge Transfer between [4Fe4S] Proteins and DNA Is Unidirectional: Implications for Biomolecular Signaling.", ChemJanuary,, 2019, 5(1), 122-137 [doi] [abs].

  7. Teo, RD; Smithwick, ER; Migliore, A; Beratan, DN, "A single AT-GC exchange can modulate charge transfer-induced p53-DNA dissociation.", Chemical CommunicationsDecember,, 2018, 55(2), 206-209 [doi] [abs].

  8. Teo, RD; Terai, K; Migliore, A; Beratan, DN, "Electron transfer characteristics of 2'-deoxy-2'-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability.", Physical Chemistry Chemical Physics : PccpNovember,, 2018, 20(41), 26063-26067 [doi] [abs].

  9. Rousseau, BJG; Shafei, S; Migliore, A; Stanley, RJ; Beratan, DN, "Determinants of Photolyase's DNA Repair Mechanism in Mesophiles and Extremophiles.", Journal of the American Chemical SocietyFebruary,, 2018, 140(8), 2853-2861 [doi] [abs].

  10. Jia, C; Migliore, A; Xin, N; Huang, S; Wang, J; Yang, Q; Wang, S; Chen, H; Wang, D; Feng, B; Liu, Z; Zhang, G; Qu, D-H; Tian, H; Ratner, MA; Xu, HQ; Nitzan, A; Guo, X, "Covalently bonded single-molecule junctions with stable and reversible photoswitched conductivity.", Science (New York, N.Y.)June,, 2016, 352(6292), 1443-1445 [doi] [abs].

  11. Zheng, L; Polizzi, NF; Dave, AR; Migliore, A; Beratan, DN, "Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra.", The Journal of Physical Chemistry AMarch,, 2016, 120(11), 1933-1943 [doi] [abs].

  12. Polizzi, NF; Migliore, A; Therien, MJ; Beratan, DN, "Defusing redox bombs?", Proceedings of the National Academy of Sciences of the United States of AmericaSeptember,, 2015, 112(35), 10821-10822 [doi].

  13. "Correction for Migliore et al., Sensing of molecules using quantum dynamics.", Proceedings of the National Academy of Sciences of the United States of AmericaJune,, 2015, 112(25), E3310 [doi].

  14. Migliore, A; Naaman, R; Beratan, DN, "Sensing of molecules using quantum dynamics.", Proceedings of the National Academy of Sciences of the United States of AmericaMay,, 2015, 112(19), E2419-E2428 [doi] [abs].

  15. Migliore, A; Nitzan, A, "Irreversibility in redox molecular conduction: Single versus double metal-molecule interfaces", Electrochimica ActaApril,, 2015, 160, 363-375, Elsevier BV [doi] [abs].

  16. Beratan, DN; Liu, C; Migliore, A; Polizzi, NF; Skourtis, SS; Zhang, P; Zhang, Y, "Charge transfer in dynamical biosystems, or the treachery of (static) images.", Accounts of Chemical ResearchFebruary,, 2015, 48(2), 474-481 [doi] [abs].

  17. Livshits, GI; Stern, A; Rotem, D; Borovok, N; Eidelshtein, G; Migliore, A; Penzo, E; Wind, SJ; Di Felice, R; Skourtis, SS; Cuevas, JC; Gurevich, L; Kotlyar, AB; Porath, D, "Long-range charge transport in single G-quadruplex DNA molecules.", Nature NanotechnologyDecember,, 2014, 9(12), 1040-1046 [doi] [abs].

  18. Migliore, A; Polizzi, NF; Therien, MJ; Beratan, DN, "Biochemistry and theory of proton-coupled electron transfer.", Chemical ReviewsApril,, 2014, 114(7), 3381-3465 [doi].

  19. Brancolini, G; Migliore, A; Corni, S; Fuentes-Cabrera, M; Luque, FJ; Di Felice, R, "Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines.", Acs NanoOctober,, 2013, 7(10), 9396-9406 [doi] [abs].

  20. Migliore, A; Nitzan, A, "Irreversibility and hysteresis in redox molecular conduction junctions", Journal of the American Chemical SocietyJune,, 2013, 135(25), 9420-9432, American Chemical Society (ACS) [doi] [abs].

  21. White, AJ; Migliore, A; Galperin, M; Nitzan, A, "Quantum transport with two interacting conduction channels", The Journal of Chemical PhysicsMay,, 2013, 138(17), 174111-174111, AIP Publishing [doi] [abs].

  22. Migliore, A; Schiff, P; Nitzan, A, "On the relationship between molecular state and single electron pictures in simple electrochemical junctions", Physical Chemistry Chemical Physics : PccpOctober,, 2012, 14(40), 13746-13753, Royal Society of Chemistry (RSC) [doi] [abs].

  23. Migliore, A; Nitzan, A, "On the evaluation of the Marcus-Hush-Chidsey integral", Journal of Electroanalytical ChemistryApril,, 2012, 671, 99-101, Elsevier BV [doi] [abs].

  24. Migliore, A; Nitzan, A, "Nonlinear charge transport in redox molecular junctions: A marcus perspective", Acs NanoAugust,, 2011, 5(8), 6669-6685, American Chemical Society (ACS) [doi] [abs].

  25. 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 ComputationJune,, 2011, 7(6), 1712-1725, American Chemical Society (ACS) [doi] [abs].

  26. Sit, PHL; Migliore, A; Klein, ML; Marzari, N, "Quantitative Description of Electron Transfer Reactions"October,, 2010, 457-487, JOHN WILEY & SONS INC [doi].

  27. Sit, PHL; Migliore, A; Ho, MH; Klein, ML, "Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase", Journal of Chemical Theory and ComputationSeptember,, 2010, 6(9), 2896-2909, American Chemical Society (ACS) [doi] [abs].

  28. Vázquez-Mayagoitia, A; Huertas, O; Brancolini, G; Migliore, A; Sumpter, BG; Orozco, M; Javier Luque, F; Felice, RD; Fuentes-Cabrera, M, "Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine", Journal of Physical Chemistry BOctober,, 2009, 113(43), 14465-14472, American Chemical Society (ACS) [doi] [abs].

  29. Migliore, A, "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 PhysicsSeptember,, 2009, 131(11), 114113 [doi] [abs].

  30. Migliore, A; Corni, S; Varsano, D; Klein, ML; DiFelice, R, "First principles effective electronic couplings for hole transfer in natural and size-expanded DNA", Journal of Physical Chemistry BJuly,, 2009, 113(28), 9402-9415, American Chemical Society (ACS) [doi] [abs].

  31. Migliore, A; Sit, PHL; Klein, ML, "Evaluation of electronic coupling in transition-metal systems using DFT: Application to the hexa-aquo ferric-ferrous redox couple", Journal of Chemical Theory and ComputationFebruary,, 2009, 5(2), 307-323, American Chemical Society (ACS) [doi] [abs].

  32. Migliore, A; Corni, S; Di Felice, R; Molinari, E, "Water-mediated electron transfer between protein redox centers", Journal of Physical Chemistry BApril,, 2007, 111(14), 3774-3781, American Chemical Society (ACS) [doi] [abs].

  33. Migliore, A; Corni, S; Di Felice, R; Molinari, E, "Water effects on electron transfer in azurin dimers", Journal of Physical Chemistry BNovember,, 2006, 110(47), 23796-23800, American Chemical Society (ACS) [doi] [abs].

  34. Migliore, A; Corni, S; Di Felice, R; Molinari, E, "First-principles density-functional theory calculations of electron-transfer rates in azurin dimers.", The Journal of Chemical PhysicsFebruary,, 2006, 124(6), 64501 [doi] [abs].