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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: 164309-1-164309-9. doi:10.1063/1.4705426 35   3 Cited 3 times in Scopus3 0
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 65   11 Cited 10 times in Scopus10 0
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 77   29 Cited 30 times in Scopus30 9
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: 214303-1-214303-9. doi:10.1063/1.2735624 95   18 Cited 16 times in Scopus16 0
Hankel, M. (2011) Coriolis coupling effects in the dynamics of deep well reactions: Application to the H+ + D2 reaction. Physical Chemistry Chemical Physics, 13 17: 7948-7960. doi:10.1039/c1cp20144a 54   14 Cited 10 times in Scopus10 0
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.2008.05.004 147   23 Cited 24 times in Scopus24 0
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 82   14 Cited 14 times in Scopus14 0
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 46   8 Cited 7 times in Scopus7 0
Yang, HA, Han, KL, Schatz, GC, Smith, SC 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 59   15 Cited 13 times in Scopus13 0
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 89   51 Cited 52 times in Scopus52 3
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 53   23 Cited 21 times in Scopus21 0
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 49   9 Cited 8 times in Scopus8 0
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 42   2 Cited 2 times in Scopus2 0
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 58   19 Cited 17 times in Scopus17 0
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 76   10 Cited 9 times in Scopus9 0
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 52   19 Cited 19 times in Scopus19 0
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: 144301.1-144301.9. doi:10.1063/1.3089724 64   18 Cited 10 times in Scopus10 0
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 63 1 8 Cited 9 times in Scopus9 0
Jiao, Yan, Hankel, Marlies, Du, Aijun and Smith, Sean C. (2013). Porous graphene and nanomeshes. In De-En Jiang and Zhongfang Chen (Ed.), Graphene Chemistry: Theoretical Perspectives (pp. 129-151) Chichester, West Sussex, United Kingdom: John Wiley & Sons. doi:10.1002/9781118691281 20 4 1 0
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 60   4 Cited 13 times in Scopus13 0
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. In: MOLEC 2010 XVIII European Conference on Dynamics of Molecular Systems, Anadia, Portugal, (). 5-10 September 2010. 35  
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 48   4 Cited 3 times in Scopus3 0
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: 014308.1-014308.5. doi:10.1063/1.2813414 94   20 Cited 20 times in Scopus20 0
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 31   0 Cited 0 times in Scopus0 0
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 91   14 Cited 15 times in Scopus15 0
Hankel, M, Balint-Kurti, GG and Gray, SK (2000) Quantum mechanical calculation of product state distributions for the O(D-1)+H-2 -> OH+H reaction on the ground electronic state surface. Journal of Chemical Physics, 113 21: 9658-9667. doi:10.1063/1.1319996 21   41 0
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 28   45 0
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. In: Evan Bieske, Stephen Buckman and Jim F Williams, Journal of Physics: Conference Series. The 8th Asian International Seminar on Atomic and Molecular Physics, Perth, Australia, (012056.1-012056.4). 24-28 November 2008. doi:10.1088/1742-6596/185/1/012056 48   Cited 4 times in Scopus4 0
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: 024306-1-024306-6. doi:10.1063/1.3599477 47   2 Cited 2 times in Scopus2 0
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 42   32 Cited 31 times in Scopus31 0
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: 064316.1-064316.10. doi:10.1063/1.2762220 67   21 Cited 18 times in Scopus18 0
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: 164303.1-164303.12. doi:10.1063/1.2358350 114   45 Cited 39 times in Scopus39 0
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: Article Number: 244308. doi:10.1063/1.2944246 168   20 Cited 16 times in Scopus16 0
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 72   25 Cited 24 times in Scopus24 0