## Publications

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 H_{2}CO_{3} 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 H_{2}CO_{3} 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).