Dr Marlies Hankel
Policy and Liaison Manager
Research Computing Centre
+61 7 336 54138
Book Chapter
Jiao, Yan, Hankel, Marlies, Du, Aijun and Smith, Sean C. (2013). Porous graphene and nanomeshes. Graphene Chemistry: Theoretical Perspectives. (pp. 129-151) edited by De-En Jiang and Zhongfang Chen. Chichester, West Sussex, United Kingdom: John Wiley & Sons. doi: 10.1002/9781118691281
Journal Articles
Debnath, Shaikat, Horscheck-Diaz, Marcos, Searles, Debra J. and Hankel, Marlies (2021). Carbon nitrides as cathode materials for aluminium ion batteries. Carbon, 183, 546-559. doi: 10.1016/j.carbon.2021.07.041
Adekoya, David, Zhang, Shanqing and Hankel, Marlies (2021). Boosting reversible lithium storage in two-dimensional C3N4 by achieving suitable adsorption energy via Si doping. Carbon, 176, 480-487. doi: 10.1016/j.carbon.2021.02.050
Melisande Fischer, Julia, Hunter, Michelle, Hankel, Marlies, Searles, Debra J., Parker, Amanda J. and Barnard, Amanda S. (2020). Accurate prediction of binding energies for two-dimensional catalytic materials using machine learning. ChemCatChem, 12 (20), 5109-5120. doi: 10.1002/cctc.202000536
Debnath, Shaikat, Phan, Calvin, Searles, Debra J. and Hankel, Marlies (2020). Graphdiyne and hydrogen-substituted graphdiyne as potential cathode materials for high-capacity aluminum-ion batteries. ACS Applied Energy Materials, 3 (8) acsaem.0c00805, 7404-7415. doi: 10.1021/acsaem.0c00805
Adekoya, David, Zhang, Shanqing and Hankel, Marlies (2020). 1D/2D C3N4/graphene composite as a preferred anode material for lithium ion batteries: importance of heterostructure design via DFT computation. ACS Applied Materials and Interfaces, 12 (23) acsami.0c04900, 25875-25883. doi: 10.1021/acsami.0c04900
Kim, Sungho, Hankel, Marlies, Cha, Wangsoo, Singh, Gurwinder, Lee, Jang Mee, Kim, In Young and Vinu, Ajayan (2020). Theoretical and experimental investigations of mesoporous C3N5/MoS2 hybrid for lithium and sodium ion batteries. Nano Energy, 72 104702, 1-11. doi: 10.1016/j.nanoen.2020.104702
Hussain, Tanveer, Searles, Debra J. and Hankel, Marlies (2020). Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries. Carbon, 160, 125-132. doi: 10.1016/j.carbon.2019.12.063
Adekoya, David, Li, Meng, Hankel, Marlies, Lai, Chao, Balogun, Muhammad-Sadeeq, Tong, Yexiang and Zhang, Shanqing (2019). Design of a 1D/2D C3N4/rGO composite as an anode material for stable and effective potassium storage. Energy Storage Materials, 25, 495-501. doi: 10.1016/j.ensm.2019.09.033
Hussain, Tanveer, Farokh Niaei, Amir H., Searles, Debra J. and Hankel, Marlies (2019). Three-dimensional silicon carbide from siligraphene as a high capacity lithium ion battery anode material. The Journal of Physical Chemistry Part C, 123 (45) acs.jpcc.9b06151, 27295-27304. doi: 10.1021/acs.jpcc.9b06151
Hunter, Michelle A., Fischer, Julia M. T. A., Yuan, Qinghong, Hankel, Marlies and Searles, Debra J. (2019). Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction. ACS Catalysis, 9 (9), 7660-7667. doi: 10.1021/acscatal.9b02178
Hu, Yuxiang, Debnath, Shaikat, Hu, Han, Luo, Bin, Zhu, Xiaobo, Wang, Songcan, Hankel, Marlies, Searles, Debra J. and Wang, Lianzhou (2019). Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries. Journal of Materials Chemistry A, 7 (25), 15123-15130. doi: 10.1039/c9ta04085d
Hunter, Michelle A., Fischer, Julia M. T. A., Hankel, Marlies, Yuan, Qinghong and Searles, Debra J. (2019). Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction. Journal of Chemical Information and Modeling, 59 (5) acs.jcim.9b00179, 2242-2247. doi: 10.1021/acs.jcim.9b00179
Adekoya, David, Gu, Xingxing, Rudge, Michael, Wen, William, Lai, Chao, Hankel, Marlies and Zhang, Shanqing (2018). Carbon nitride nanofibres with exceptional lithium storage capacity: from theoretical prediction to experimental implementation. Advanced Functional Materials, 28 (50) 1803972, 1803972. doi: 10.1002/adfm.201803972
Farokh Niaei, Amir H., Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2018). Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: a density functional theory study. Carbon, 136, 73-84. doi: 10.1016/j.carbon.2018.04.034
Zhang, Longzhou, Fischer, Julia Melisande Theresa Agatha, Jia, Yi, Yan, Xuecheng, Xu, Wei, Wang, Xiyang, Chen, Jun, Yang, Dongjiang, Liu, Hongwei, Zhuang, Linzhou, Hankel, Marlies, Searles, Debra J., Huang, Keke, Feng, Shouhua, Brown, Christopher L. and Yao, Xiangdong (2018). Coordination of atomic Co–Pt coupling species at carbon defects as active sites for oxygen reduction reaction. Journal of the American Chemical Society, 140 (34), 10757-10763. doi: 10.1021/jacs.8b04647
Rohmann, Christoph, Yamakov, Vesselin I., Park, Cheol, Fay, Catharine, Hankel, Marlies and Searles, Debra J. (2018). Interaction of boron nitride nanotubes with aluminum: a computational study. The Journal of Physical Chemistry C, 122 (27), 15226-15240. doi: 10.1021/acs.jpcc.8b00774
Panigrahi, P., Naqvi, S. R., Hankel, M., Ahuja, R. and Hussain, T. (2018). Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules. Applied Surface Science, 444, 467-473. doi: 10.1016/j.apsusc.2018.02.040
Gaddam, Rohit Ranganathan, Niaei, Amir H. Farokh, Hankel, Marlies, Searles, Debra J., Kumar, Nanjundan Ashok and Zhao, X. S. (2017). Capacitance-enhanced sodium-ion storage in nitrogen-rich hard carbon. Journal of Materials Chemistry A, 5 (42), 22186-22192. doi: 10.1039/C7TA06754B
Sun, Zhuxing, Fischer, Julia Melisande Theresa Agatha, Li, Qian, Hu, Jing, Tang, Qijun, Wang, Haiqiang, Wu, Zhongbiao, Hankel, Marlies, Searles, Debra J. and Wang, Lianzhou (2017). Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride. Applied Catalysis B-Environmental, 216, 146-155. doi: 10.1016/j.apcatb.2017.05.064
Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Improving sensing of sulfur-containing gas molecules with ZnO monolayers by implanting dopants and defects. Journal of Physical Chemistry C, 121 (44), 24365-24375. doi: 10.1021/acs.jpcc.7b04923
Hussain, T., Kaewmaraya, T., Hankel, M. and Amornkitbamrung, V. (2017). Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: a density functional theory study. Applied Surface Science, 419, 708-712. doi: 10.1016/j.apsusc.2017.05.119
Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Graphenylene monolayers doped with alkali or alkaline earth metals: promising materials for clean energy storage. Journal of Physical Chemistry C, 121 (27), 14393-14400. doi: 10.1021/acs.jpcc.7b02191
Ferguson, David, Searles, Debra J. and Hankel, Marlies (2017). Biphenylene and phagraphene as lithium ion battery anode materials. ACS Applied Materials & Interfaces, 9 (24), 20577-20584. doi: 10.1021/acsami.7b04170
Farokh Niaei, Amir H., Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries. Journal of Power Sources, 343, 354-363. doi: 10.1016/j.jpowsour.2017.01.027
Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2016). Computational evaluation of lithium-functionalized carbon nitride (g-C6N8) monolayer as an efficient hydrogen storage material. Journal of Physical Chemistry C, 120 (44), 25180-25188. doi: 10.1021/acs.jpcc.6b06182
Hankel, Marlies and Searles, Debra J. (2016). Lithium storage on carbon nitride, graphenylene and inorganic graphenylene. Physical Chemistry Chemical Physics, 18 (21), 14205-14215. doi: 10.1039/c5cp07356a
Fischer, Julia M.T.A., Hankel, Marlies and Searles, Debra J. (2015). Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide. Journal of Physical Chemistry C, 119 (52), 29044-29051. doi: 10.1021/acs.jpcc.5b10692
Ye, Delai, Zeng, Guang, Nogita, Kazuhiro, Ozawa, Kiyoshi, Hankel, Marlies, Searles, Debra J and Wang, Lianzhou (2015). Understanding the Origin of Li2MnO3 Activation in Li-Rich Cathode Materials for Lithium-Ion Batteries. Advanced Functional Materials, 25 (48), 7488-7496. doi: 10.1002/adfm.201503276
Hankel, Marlies, Ye, Delai, Wang, Lianzhou and Searles, Debra J. (2015). Lithium and sodium storage on graphitic carbon nitride. Journal of Physical Chemistry C, 119 (38), 21921-21927. doi: 10.1021/acs.jpcc.5b07572
Hankel, Marlies and Connor, J.N.L (2015). Nearside-farside, local angular momentum and resummation theories: Useful tools for understanding the dynamics of complex-mode reactions. AIP Advances, 5 (7) 077160, 077160. doi: 10.1063/1.4927506
Jiao, Yan, Du, Aijun, Hankel, Marlies and Smith, Sean C. (2013). Modelling carbon membranes for gas and isotope separation. Physical Chemistry Chemical Physics, 15 (14), 4832-4843. doi: 10.1039/c3cp44414g
Hankel, M. and Yue, X.-F. (2012). Quantum dynamics study of the N(D-2) + H-2 reaction and the effects of the potential energy surface on the propagation time. Computational and Theoretical Chemistry, 990, 23-29. doi: 10.1016/j.comptc.2011.11.005
Zanchet, A., Gonzalez-Lezana, T., Roncero, O., Jorfi, M., Honvault, P. and Hankel, M. (2012). An accurate study of the dynamics of the C plus OH reaction on the second excited 1(4)A '' potential energy surface. Journal of Chemical Physics, 136 (16) 164309, 164309-1-164309-9. doi: 10.1063/1.4705426
Hankel, Marlies, Jiao, Yan, Du, Aijun, Gray, Stephen K. and Smith, Sean C. (2012). Asymmetrically decorated, doped porous graphene as an effective membrane for hydrogen isotope separation. Journal of Physical Chemistry C, 116 (11), 6672-6676. doi: 10.1021/jp211930a
Jambrina, P. G., Alvarino, J. M., Gerlich, D., Hankel, M., Herrero, V. J., Saez-Rabanos, V. and Aoiz, F. J. (2012). Dynamics of the D++H-2 and H++D-2 reactions: A detailed comparison between theory and experiment. Physical Chemistry Chemical Physics, 14 (10), 3346-3359. doi: 10.1039/c2cp23479c
Jiao, Yan, Du, Aijun, Hankel, Marlies, Zhu, Zhonghua, Rudolph, Victor and Smith, Sean C. (2011). Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification. Chemical Communications, 47 (43), 11843-11845. doi: 10.1039/c1cc15129k
Hankel, M., Smith, S. C. and Varandas, A. J. C. (2011). Quantum calculations for the S(1D) + H2 reaction employing the ground adiabatic electronic state. Physica Scripta, 84 (2), 028102-1-028102-7. doi: 10.1088/0031-8949/84/02/028102
Yang, Huan, Hankel, Marlies, Zheng, Yujun and Varandas, Antonio J. C. (2011). Significant nonadiabatic effects in the C + CH reaction dynamics. Journal of Chemical Physics, 135 (2) 024306, 024306-1-024306-6. doi: 10.1063/1.3599477
Hankel, Marlies, Zhang, Hong, Nguyen, Thanh X., Bhatia, Suresh K., Gray, Stephen K. and Smith, Sean C. (2011). Kinetic modelling of molecular hydrogen transport in microporous carbon materials. Physical Chemistry Chemical Physics, 13 (17), 7834-7844. doi: 10.1039/c0cp02235g
Bargueno, P., Jambrina, P. G., Alvarino, J. M., Hernandez, M. L., Aoiz, F. J., Menendez, v, Verdasco, E., Hankel, M., Smith, S. C. and Gonzalez-Lezana, T. (2011). Energy dependent dynamics of the O(1D) + HCl reaction: a quantum, quasiclassical and statistical study. Physical Chemistry Chemical Physics, 13 (18), 8502-8514. doi: 10.1039/c0cp02619k
Hankel, M., Smith, S. C. and Varandas, A. J. C. (2011). Anatomy of the S(1D) + H2 reaction: The dynamics on two new potential energy surfaces from quantum dynamics calculations. Physical Chemistry Chemical Physics, 13 (30), 13645-13655. doi: 10.1039/C1CP20127A
Yang, H. A., Han, K. L., Schatz, G. C., Smith, S. C. and Hankel, M. (2010). Exact and truncated Coriolis coupling calculations for the S(1D)+HD reaction employing the ground adiabatic electronic state. Physical Chemistry Chemical Physics, 12 (39), 12711-12718. doi: 10.1039/c0cp00850h
Yang, Huan, Hankel, M., Varandas, Antonio and Han, Keli (2010). Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction. Physical Chemistry Chemical Physics, 12 (33), 9619-9623. doi: 10.1039/c003930f
Jambrina, P. G., Aoiz, F. J., Bulut, N., Smith, S. C., Balint-Kurti, G. G. and Hankel, M. (2010). The dynamics of the H+ + D-2 reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results. Physical Chemistry Chemical Physics, 12 (5), 1102-1115. doi: 10.1039/b919914d
Chu, Tian-Shu, Han, Ke-Li, Hankel, Marlies, Balint-Kurti, Gabriel G., Kuppermann, Aron and Abrol, Ravinder (2009). Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level. Journal of Chemical Physics, 130 (14) 144301, 144301.1-144301.9. doi: 10.1063/1.3089724
Yang, Huan, Han, Ke-Li, Nanbu, Shinkoh, Balint-Kurti, Gabriel G., Zhang, Hong, Smith, Sean C. and Hankel, Marlies (2009). Initial rotational quantum state excitation and isotopic effects for the O(D-1) plus HCl -> OH plus Cl (OCl plus H) reaction. Journal of Theoretical and Computational Chemistry, 8 (supp01), 1003-1024. doi: 10.1142/S0219633609005209
Yang, H., Han, K. -L., Schatz, G. C., Lee, S. -H., Liu, K., Smith, S. C. and Hankel, M. (2009). Integral and differential cross sections for the S(1D)plus HD reaction employing the ground adiabatic electronic state. Physical Chemistry Chemical Physics, 11 (48), 11587-11595. doi: 10.1039/b917972k
Hankel, M., Smith, Sean C., Gray, S. K. and Balint-Kurti, G. G. (2008). DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions. Computer Physics Communications, 179 (8), 569-578. doi: 10.1016/j.cpc.2008.05.004
Yang, Huan, Han, Ke-Li, Nanbu, Shinkoh, Nakamura, Hiroki, Balint-Kurti, Gabriel G., Zhang, Hong, Smith, Sean C. and Hankel, Marlies (2008). Quantum mechanical calculation of energy dependence of OCl/OH product branching ratio and product quantum state distributions for the O(D-1) plus HCl reaction on all three contributing electronic state potential energy surfaces. Journal of Physical Chemistry A, 112 (34), 7947-7960. doi: 10.1021/jp803673y
Bargueno, Pedro, González-Lezana, Tomás, Larregaray, Pascal, Bonnet, Laurent, Rayez, Jean-Claude, Hankel, Marlies, Smith, Sean C. and Meijer, Anthony J. H. M. (2008). Study of the H+O2 reaction by means of quantum mechanical and statistical approaches: The dynamics on two different potential energy surfaces. Journal of Chemical Physics, 128 (24) 244308, Article Number: 244308. doi: 10.1063/1.2944246
Zhang, Hong, Hankel, Marlies, Smith, Sean C., Nanbu, Shinkoh and Nakamura, Hiroki (2008). Quantum calculation of ro-vibrational states: Methodology and DOCl application results. Journal of Physical Chemistry A, 112 (17), 4141-4147. doi: 10.1021/jp8000114
Yang, Huan, Han, Ke-Li, Nanbu, Shinko, Nakamura, Hiroki, Balint-Kurti, Gabriel G., Zhang, Hong, Smith, Sean C. and Hankel, Marlies (2008). Quantum dynamical study of the O(1D)+HCl reaction employing three electronic state potential energy surfaces. Journal of Chemical Physics, 128 (1) 014308, 014308.1-014308.5. doi: 10.1063/1.2813414
Hankel, Marlies, Smith, Sean C. and Meijer, Anthony J. H. M. (2007). State-to-state reaction probabilities for the H+O(2)(v,j) -> O+OH(v',j') reaction on three potential energy surfaces. Journal of Chemical Physics, 127 (6) 064316, 064316.1-064316.10. doi: 10.1063/1.2762220
Chu, Tian-Shu, Han, Ke-Li, Hankel, Marlies and Balint-Kurti, Gabriel G. (2007). Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D-2 reaction. Journal of Chemical Physics, 126 (21) 214303, 214303-1-214303-9. doi: 10.1063/1.2735624
Hankel, Marlies, Smith, Sean C., Allan, Robert J., Gray, Stephen K. and Balint-Kurti, Gabriel G. (2006). State-to-state reactive differential cross sections for the H+H(2) -> H(2)+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE. Journal of Chemical Physics, 125 (16) 164303, 164303.1-164303.12. doi: 10.1063/1.2358350
Hankel, Marlies, Connor, J. N. L. and Schatz, George C. (2005). Influence of van der Waals wells on the quantum scattering dynamics of the Cl(2P) + HCl!ClH + Cl(2P) reaction. Chemical Physics, 308 (3), 225-236. doi: 10.1016/j.chemphys.2004.03.026
Schatz, G. C., Hankel, M., Whiteley, T. W. J. and Connor, J. N. L. (2003). Influence of spin−orbit effects on chemical reactions: Quantum scattering studies for the Cl(2P) + HCl → ClH + Cl(2P) reaction using coupled ab initio potential energy surfaces. The Journal of Physical Chemistry Part A : Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107 (37), 7278-7289. doi: 10.1021/jp034680e
Hankel, Marlies, Balint-Kurti, Gabriel G. and Gray, Stephen K. (2003). Sinc wave packets: New form of wave packet for time-dependent quantum mechanical reactive scattering calculations. International Journal of Quantum Chemistry, 92 (2), 205-211. doi: 10.1002/qua.10507
Hankel, M, Balint-Kurti, GG and Gray, SK (2001). Quantum mechanical calculation of reaction probabilities and branching ratios for the O(D-1)+HD -> OH(OD)+D(H) reaction on the (X)over-tilde(1)A ' and 1(1)A '' adiabatic potential energy surfaces. Journal of Physical Chemistry a, 105 (11), 2330-2339. doi: 10.1021/jp003772q
Hankel, Marlies, Balint-Kurti, Gabriel G. and Gray, Stephen K. (2000). Quantum mechanical calculation of product state distributions for the O(1D)+H2→OH+H reaction on the ground electronic state surface. Journal of Chemical Physics, 113 (21), 9658-9667. doi: 10.1063/1.1319996
Hankel, M., Karasözen, B., Rentrop, P. and Schmitt, U. (1997). A molecular dynamics model for symplectic integrators. Mathematical Modelling of Systems (Netherlands), 3 (4), 282-296. doi: 10.1080/13873959708837062
Conference Papers
Hankel, M. (2011). Coriolis coupling effects in the dynamics of deep well reactions: Application to the H+ + D2 reaction. Cambridge, United Kingdom: Royal Society of Chemistry. doi: 10.1039/c1cp20144a
Hankel, M., Smith, S. C. and Varandas, A. J. C. (2010). Quantum calculations for the S(1D) + H2 reaction employing the ground adiabatic electronic state. MOLEC 2010 XVIII European Conference on Dynamics of Molecular Systems, Anadia, Portugal, 5-10 September 2010. BRISTOL: IOP PUBLISHING LTD. doi: 10.1088/0031-8949/84/02/028102
Yang, H., Han, K.-L., Schatz, G. C., Smith, S. C. and Hankel, M. (2009). Quantum mechanical calculations of the S(1D)+HD reaction dynamics on the ground electronic state. The 8th Asian International Seminar on Atomic and Molecular Physics, Perth, Australia, 24-28 November 2008. London, UK: Institute of Physics Publishing. doi: 10.1088/1742-6596/185/1/012056