Publications

Khodadad, Z*; Hanna, G. (2026). "Enhancing exciton transfer efficiency in an open quantum battery via architecture engineering". Journal of Chemical Physics. 164: 064305.

Mena, H.*; Khodadad, Z.*; Zeng, T.; Hanna, G. (2025). "Molecular Models of Symmetry-Protected Quantum Batteries: Electronic Structure and Exciton Dynamics". J. Chem. Theory Comput. 21: 12443-12452.

Khodadad, Z*; Samimi, S*; Hanna, G. (2025). "Impact of network architecture on the exciton dynamics in an open quantum battery". Journal of Chemical Physics. 163: 084305.

Oestreich, R; Fetzer, M; Zhang, Y*; Schreiber, A; Knebel, A; Suta, M; Janiak, C; Hanna, G; Yücesan, G. (2025). "Stable Ultramicroporous Metal-Organic Framework with Hydrophilic and Hydrophobic Domains for Selective Gas Adsorption". Angewandte Chemie. 64: e202513788.

Khodadad, Z*; Mahdian, M; Hanna, G. (2025). "Dark excitonic state preparation in a symmetry-protected open quantum battery". Advanced Quantum Technologies. 8: e00211.

Khodadad, Z*; Tarabishi, J*; Hanna, G. (2025). "Impact of disorder on the exciton dynamics of an open quantum battery". Journal of Chemical Physics. 162: 074309-1 - 074309-10.

Liu, Z*; Hanna, G. (2024). "Population and Energy Transfer Dynamics in an Open Excitonic Quantum Battery". Molecules. 29: 889.

Li, F; Erkal, T.S.; Li, H; Zhang, M; Sicard, F; Yücesan, G; Hanna, G; Yazaydin, O. (2023). "Selective Water Transport in an Alanine-Functionalized Metal–Organic Framework: A Computational Study". Journal of Physical Chemistry C. 127: 17109-17118.

Li, F.; Hanna, G.; Yücesan, G.; Yazaydin, O. (2023). "Functionalization of Metal-Organic Framework Nanochannels for Water Transport and Purification". ACS Applied Nano Materials. 6: 3003-3011.

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

Tholen, P.; Peeples, C.A.; Ayhan. M.M.; Wagner, L.; Thomas, H.; Imbrasas, P.; Zorlu, Y.; Baretzky, C.; Reineke, S.; Hanna, G.; Yücesan, G. (2022) "Tuning structural and optical properties of porphyrin-based hydrogen-bonded organic frameworks by metal insertion" Small. 18: 2204578.

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

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

Carpio-Martinez, P.; Hanna, G. (2022) "Vibrational Exciton Transfer in a Dimer Chain Coupled to Thermal Reservoirs" AIP Conference Proceedings. 2611: 020017.

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

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

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

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

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

Peeples, C. A.; Kober, D.; Schmitt, F-J; Tholen, P; Siemensmeyer, K.; Halldorson, Q.; Cosut, B.; Gurlo, A.; Yazaydin, O.; Hanna, G.; Yücesan, G. (2021) "A three-dimensional Cu-naphthalene-phosphonate metal-organic framework with ultra-high electrical conductivity" Advanced Functional Materials. 31: 2007294.

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

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. (2020) "Semiconductive microporous hydrogen-bonded organophosphonic acid frameworks" Nature Communications. 3180: 1-7.

Siemensmeyer, K.; Peeples, C. A.; Tholen, P.; Cosut, B.; Schmitt, F. J.; Hanna, G.; Yucesan, G. (2020) "Phosphonate metal-organic frameworks: A novel family of semiconductors" Advanced Materials. 32: 2000474.

Hanna, G.; Sergi, A. (2020) "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).

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

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

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

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

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

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

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

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

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

Dell'Angelo, D.; Hanna, G. (2018) "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. 137: 15.

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

Li, M.; Freedman, H.; Dell'Angelo, D.; Hanna, G. (2017) "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. 1906: 030007(1)-030007(4).

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

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

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

Martinez, F.; Hanna, G. (2016) "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. 120: 3196-3205. (Invited article for the Ronnie Kosloff Festschrift special issue)

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

Shakib, F.; Hanna, G. (2016) "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. 144: 024110(1)-024110(11).

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

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

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

Galib, M.; Hanna, G. (2014) "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. 118: 5983-5993.

Tomkins, J.; Hanna, G. (2013) "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. 117: 13619-13630.

Sow, C. S.; Tomkins, J.; Hanna, G. (2013) "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. 14: 3309-3318.

Hanna, G.; Kapral R. (2013) "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), 233-259.

Martinez, F; Rekik, N.; Hanna, G. (2013) "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. 573: 77-83.

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

Rekik, N.; Ghalla, H.; Hanna, G. (2012) "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. 116: 4495-4509.

Galib, M.; Hanna, G. (2011) “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. 115: 15024-15035.

Hanna, G.; Geva, E. (2011) “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. 115: 5191–5200. (Invited article to the Shaul Mukamel Festschrift special issue of Journal of Physical Chemistry B)

Hanna, G.; Geva, E. (2010) “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. 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”)

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

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

Hanna, G.; Geva, E. (2008) “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. 112: 15793-15800.

Hanna, G.; Geva, E. (2008) “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. 112: 12991-13004.

Hanna, G.; Geva, E. (2008) “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. 112: 4048-4058.

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

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

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

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

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