Publications


55. Tholen, P.; Peeples, C.A.; Ayhan. M.M.; Wagner, L.; Thomas, H.; Imbrasas, P.; Zorlu, Y.; Baretzky, C.; Reineke, S.; Hanna, G.; Yücesan, G. "Tuning structural and optical properties of porphyrin-based hydrogen-bonded organic frameworks by metal insertion" Small, 2022, doi.org/10.1002/smll.202204578.


54. Liu, Z.; Sergi, A.; Hanna, G. "DECIDE: A Deterministic Mixed Quantum-Classical Dynamics Approach" Applied Sciences, 2022, 12: 7022.


53. Zorlu, Y.; Wagner, L.; Tholen, P.; Ayhan, M.; Bayraktar, C.; Hanna, G.; Yazaydin, O.; Yavuzçetin, O.; Yücesan, G. "Electrically conductive photoluminescent porphyrin phosphonate metal-organic frameworks" Advanced Optical Materials, 2022, 10: 2200213.


52. Carpio-Martinez, P.; Hanna, G. "Vibrational Exciton Transfer in a Dimer Chain Coupled to Thermal Reservoirs" AIP Conference Proceedings, 2021, accepted.


51. Peeples, C. A.; Çetinkaya, A.; Tholen, P.; Schmitt, F-J.; Zorlu, Y.; Yu, K. B.; Yazaydin, O.; Beckmann, J.; Hanna, G.; Yücesan, G. "Coordination-induced band gap reduction in a metal-organic framework" Chemistry - A European Journal, 2022, 28: e202104041.


50. Razavilar, N.; Hanna, G. "Molecular-level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation" Macromolecular Theory and Simulations, 2022, 31: 2100060.


49. Perez Pineiro, R.; Peeples, C.; Hendry, J.; Hoshowski, J.; Hanna, G.; Jenkins, A. "Raman and DFT Study of the H2S Scavenger Reaction of HET-TRZ Under Simulated Contactor Tower Conditions" Industrial & Engineering Chemistry Research, 2021, 60: 5394.


48. Liu, J.; Segal, D.; Hanna, G. "Reply to the Comment on: Loss-free excitonic quantum battery" Journal of Physical Chemistry C, 2021, 125: 7521.


47. Carpio-Martinez, P.; Hanna, G. "Quantum bath effects on nonequilibrium heat transport in model molecular junctions" Journal of Chemical Physics, 2021, 154: 094108.


46. Peeples, C. A.; Kober, D.; Schmitt, F-J; Tholen, P; Siemensmeyer, K.; Halldorson, Q.; Cosut, B.; Gurlo, A.; Yazaydin, O.; Hanna, G.; Yücesan, G. "A three-dimensional Cu-naphthalene-phosphonate metal-organic framework with ultra-high electrical conductivity" Advanced Functional Materials , 2020, 10.1002/adfm.202007294.


45. Ayhan, M.; Bayraktar, C.; Yu, K. B.; Hanna, G.; Yazaydin, O.; Zorlu, Y.; Yücesan, G. "A nanotubular metal-organic framework with a narrow band gap from extended conjugation" Chemistry - A European Journal , 2020, 26: 14813-14816.


44. Tholen, P.; Peeples, C. A.; Schaper, R.; Bayraktar, C.; Erkal, T. S.; Ayhan, M.; Çoşut, B.; Beckmann, J.; Yazaydin, O.; Wark, M.; Hanna, G.; Zorlu, Y.; Yücesan, G. "Semiconductive microporous hydrogen-bonded organophosphonic acid frameworks" Nature Communications , 2020, 3180: 1-7.


43. Siemensmeyer, K.; Peeples, C. A.; Tholen, P.; Cosut, B.; Schmitt, F. J.; Hanna, G.; Yucesan, G. "Phosphonate metal-organic frameworks: A novel family of semiconductors" Advanced Materials , 2020, DOI: 10.1002/adma.202000474.


42. Hanna, G.; Sergi, A. "Simulating quantum dynamics in classical nanoscale environments" in Theoretical Chemistry for Advanced Nanomaterials - Functional Analysis by Computation and Experiment, edited by T. Onishi (Springer Nature), 2020.


41. Sergi, A.; Grimaudo, R.; Hanna, G.; Messina, A. "Proposal of a computational approach for simulating thermal bosonic fields in phase space" Physics, 2019, 1: 402-411. (Invited article for a special issue entitled "The Quantum Vacuum")


40. Carpio-Martinez, P.; Hanna, G. "Nonequilibrium heat transport in a molecular junction: A mixed quantum-classical approach" Journal of Chemical Physics, 2019, 151: 074112.


39. Liu, J.; Segal, D.; Hanna, G. "Loss-free excitonic quantum battery" Journal of Physical Chemistry C, 2019, 123: 18303-18314.


38. Liu, J.; Segal, D.; Hanna, G. "Hybrid quantum-classical simulation of quantum speed limits in open quantum systems" Journal of Physics A: Mathematical and Theoretical, 2019, 52: 215301.


37. Liu, J.; Hsieh, C-Y; Segal, D.; Hanna, G. "Heat transfer statistics in mixed quantum-classical systems" Journal of Chemical Physics, 2018, 149: 224104(1)-224104(13).


36. Sergi, A; Hanna, G.; Grimaudo, R.; Messina, A. "Quasi-Lie Brackets and the Breaking of Time-Translation Symmetry for Quantum Systems Embedded in Classical Baths" Symmetry, 2018, 10: 518. (Invited article for a special issue entitled "New Trends in Quantum Electrodynamics")


35. Hsieh, C-Y; Carpio-Martinez, P.; Hanna, G. "Achieving ultrafast topologically-protected vibrational energy transfer in a dimer chain" Chemical Physics, 2018, 515: 315. (Invited article for special issue in honor of the 70th birthday of Prof. Wolfgang Domcke)


34. Liu, J.; Hanna, G. "Efficient and deterministic propagation of mixed quantum-classical Liouville dynamics" Journal of Physical Chemistry Letters, 2018, 9: 3928.


33. Liu, J.; Mora-Gomez, V. A.; Hanna, G. "Modeling heat transfer at the nanoscale: A mixed quantum-classical approach" AIP Conference Proceedings, 2018, 2040: 020012(1)-020012(4).


32. Dell'Angelo, D.; Hanna, G. "On the performance of multi-state transition filtering in mixed quantum-classical Liouville surface-hopping simulations: Beyond two- and three-state quantum Subsystems" Theoretical Chemistry Accounts, 2018, 137: 15.


31. Dell'Angelo, D.; Hanna, G. "Importance of eigenvector sign consistency in computations of expectation values via mixed quantum-classical surface-hopping dynamics" Theoretical Chemistry Accounts, 2017, 136: 75.


30. Li, M.; Freedman, H.; Dell'Angelo, D.; Hanna, G. "A model platform for rapid, robust, directed, and long-range vibrational energy transport: Insights from a mixed quantum-classical study of a 1D molecular chain" AIP Conference Proceedings, 2017, 1906: 030007(1)-030007(4).


29. Freedman, H.; Hanna, G. "Mixed quantum-classical Liouville simulation of vibrational energy transfer in a model alpha-helix at 300 K" Chemical Physics, 2016, 477: 74-87.


28. Shakib, F.; Hanna, G. "A mixed quantum-classical Liouville approach for calculating proton-coupled electron transfer rate constants" Journal of Chemical Theory and Computation, 2016, 12: 3020-3029.


27. Dell'Angelo, D.; Hanna, G. "Using multi-state transition filtering to improve the accuracy of expectation values via mixed quantum-classical Liouville dynamics" AIP Conference Proceedings, 2016, 1790: 020009(1)-020009(4).


26. Martinez, F.; Hanna, G. "Mixed quantum-classical simulations of transient absorption pump-probe signals for a photo-induced electron transfer reaction coupled to an inner-sphere vibrational mode" Journal of Physical Chemistry A, 2016, 120: 3196-3205. (Invited article for the Ronnie Kosloff Festschrift special issue)


25. Dell'Angelo, D.; Hanna, G. "Self-consistent filtering scheme for efficient calculations of observables via the mixed quantum-classical Liouville approach" Journal of Chemical Theory and Computation, 2016, 12: 477-485.


24. Shakib, F.; Hanna, G. "New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach" Journal of Chemical Physics, 2016, 144: 024110(1)-024110(11).


23. Galib, M.; Hanna, G. "Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air-water interface" Physical Chemistry Chemical Physics, 2014, 16: 25573-25582.


22. Shakib, F.; Hanna, G. "An analysis of model proton-coupled electron transfer reactions via the mixed quantum-classical Liouville approach" Journal of Chemical Physics, 2014, 141: 044122.


21. Martinez, F.; Hanna, G. "Assessment of approximate solutions of the quantum-classical Liouville equation for dynamics simulations of quantum subsystems embedded in classical environments" Molecular Simulation, 2014, 41: 107-122. (Invited article for a special issue entitled "Molecular Simulation of Chemical Reactions")


20. Galib, M.; Hanna, G. "The Role of Hydrogen Bonding in the Decomposition of H2CO3 in Water: Mechanistic Insights from Ab Initio Metadynamics Studies of Aqueous Clusters" Journal of Physical Chemistry B, 2014, 118: 5983-5993.


19. Tomkins, J.; Hanna, G. "Signatures of Nanoconfinement on the Linear and Nonlinear Vibrational Spectroscopy of a Model Hydrogen-Bonded Complex Dissolved in a Polar Solvent" Journal of Physical Chemistry B, 2013, 117: 13619-13630.


18. Sow, C. S.; Tomkins, J.; Hanna, G. "Computational study of the one- and two-dimensional infrared spectra of a proton transfer mode in a hydrogen-bonded complex dissolved in a polar nanocluster" ChemPhysChem, 2013, 14: 3309-3318.


17. Hanna, G.; Kapral R. "Quantum-classical Liouville dynamics of condensed phase quantum processes" in Reaction Rate Constant Computations: Theories and Applications, edited by K. Han and T. Chu (The Royal Society of Chemistry Theoretical and Computational Chemistry Series Computational No. 6), 2013, 233-259.


16. Martinez, F; Rekik, N.; Hanna, G. "Simulation of nonlinear optical signals via approximate solutions of the quantum-classical Liouville equation: Application to the pump-probe spectroscopy of a condensed phase electron transfer reaction" Chemical Physics Letters, 2013, 573: 77-83.


15. Rekik, N.; Hsieh C-Y; Freedman, H.; Hanna, G. "A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction" Journal of Chemical Physics, 2013, 138: 144106(1)-144106(12).


14. Rekik, N.; Ghalla, H.; Hanna, G. "Explaining the Structure of the OH Stretching Band in the IR Spectra of Strongly Hydrogen-Bonded Dimers of Phosphinic Acid and their Deuterated Analogs in the Gas Phase: A Computational Study" Journal of Physical Chemistry A, 2012, 116: 4495-4509.


13. Galib, M.; Hanna, G. “Mechanistic Insights into the Dissociation and Decomposition of Carbonic Acid in Water via the Hydroxide Route: An ab-initio Metadynamics Study ” Journal of Physical Chemistry B, 2011, 115: 15024-15035.


12. Hanna, G.; Geva, E. “Signature of Nonadiabatic Transitions on the Pump-Probe Infrared Spectra of a Hydrogen-Bonded Complex Dissolved in a Polar Solvent: A Computational Study” Journal of Physical Chemistry B, 2011, 115: 5191–5200. (Invited article to the Shaul Mukamel Festschrift special issue of Journal of Physical Chemistry B)


11. Hanna, G.; Geva, E. “Computational study of the signature of hydrogen-bond strength on the infrared spectra of a hydrogen-bonded complex dissolved in a polar liquid” Chemical Physics, 2010, 370: 201-207. (Invited article to a special issue of Chemical Physics in honour of Eli Pollak entitled “Dynamics of molecular systems: From quantum to classical”)


10. Hanna, G.; Geva, E. “Multi-dimensional spectra via the mixed quantum-classical Liouville method: Signatures of nonequilibrium dynamics” Journal of Physical Chemistry B, 2009, 113: 9278–9288.


9. McRobbie, P.; Hanna, G.; Shi Q.; Geva, E. “Signatures of nonequilibrium solvation dynamics on multi-dimensional spectra” Accounts of Chemical Research, 2009, 42: 1299-1309.


8. Hanna, G.; Geva, E. “Isotope effects on the vibrational relaxation and multidimensional infrared spectra of the hydrogen-stretch in a hydrogen-bonded complex dissolved in a polar liquid” Journal of Physical Chemistry B, 2008, 112: 15793-15800.


7. Hanna, G.; Geva, E. “Computational study of the one and two dimensional infrared spectra of a vibrational mode strongly coupled to its environment: Beyond the cumulant and Condon approximations” Journal of Physical Chemistry B, 2008, 112: 12991-13004.


6. Hanna, G.; Geva, E. “Vibrational energy relaxation of a hydrogen-bonded complex dissolved in a polar liquid via the mixed quantum-classical Liouville method” Journal of Physical Chemistry B, 2008, 112: 4048-4058.


5. Hanna, G.; Kapral, R. “Quantum-classical Liouville dynamics of proton and deuteron transfer rates in a solvated hydrogen-bonded complex” Journal of Chemical Physics, 2008, 128: 164520(1)-164520(9).


4. Hanna, G.; Kim, H.; Kapral, R. “Quantum-classical reaction rate theory” In Quantum Dynamics of Complex Molecular Systems, ed. by D. Micha and I. Burghardt (Springer-Verlag, Paris), 2006, 281-305.


3. Kim H.; Hanna, G.; Kapral, R. “Analysis of kinetic isotope effects for nonadiabatic reactions” Journal of Chemical Physics, 2006, 125: 084509(1)-084509(8).


2. Hanna, G.; Kapral, R. “Nonadiabatic dynamics of condensed phase rate processes” Accounts of Chemical Research, 2006, 39: 21-27.


1. Hanna, G.; Kapral, R. “Quantum-classical Liouville dynamics of nonadiabatic proton transfer” Journal of Chemical Physics, 2005, 122: 244505(1)-244505(11).