Toby Zeng - University of Waterloo

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Curriculum Vitae of Tao Zeng Dissertations: 2. M.Sc. Thesis: A Quantum Chemistry Study on CO Adsorption and Activation on Edges of Molybdenum Sulfide, 124 pages, published by Chinese Academy of Sciences, 2005. 1. Ph.D. Thesis: Development and applications of model core potentials for the studies of spin-orbit effects in chemistry, 340 pages, submitted on November 26, 2010. Note: this thesis won the Governor General’s Gold Medal of Canada. Oral Presentations: 10. T. Zeng, H. Li, and P.-N. Roy “Asymmetric top rotations in superfluid para-hydrogen nano-clusters: the molecules with three buckets.” 25 th Canadian Symposium on Theoretical and Computational Chemistry July 22-27, 2012, Guelph, Ontario, Canada 9. T. Zeng, H. Li, and P.-N. Roy “Asymmetric top rotations in superfluid para-hydrogen nano-clusters.” 67 th International Symposium on Molecular Spectroscopy June 18-22, 2012, Columbus, OH, USA 8. T. Zeng “Spin-orbit coupling, model core potential, natural spinor, and some recent advances in microscopic superfluidity.” Invited seminar at State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, November 30, 2011, Changchun, Jilin, China 7. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.” Applied Mathematics, Modeling and Computational Science Conference July 25-29, 2011, Waterloo, ON, Canada 6. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.” MATRIX2011 July 10-15, 2011, Vancouver, BC, Canada 5. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.” 66 th International Symposium on Molecular Spectroscopy June 20-24, 2011, Columbus, OH, USA 4. T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski “Natural spinor: a new insight into spin-orbit coupling in chemistry.” Invited seminar at Department of Chemistry, University of Alberta, June 10, 2011, Edmonton, AB, Canada 3. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.” Invited seminar at Department of Chemistry, University of Alberta, June 10, 2011, Edmonton, AB, Canada 2. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.” 94 th Canadian Chemistry Conference and Exhibition June 5-9, 2011, Montreal, QC, Canada 1. T. Zeng, H. Li, R. J. Le Roy, and P.-N. Roy “Adiabatic-hindered-rotor treatment of parahydrogen-water complex.” 11 th Centre for Research in Molecular Modeling Symposium June 4-5, 2011, Montreal, QC, Canada Poster Presentations: 9. T. Zeng, H. Li, and P.-N. Roy “Superfluidity in pH 2 cluster with a water dopant.” Gordon Research Conference, Molecular & Ionic Clusters January 29- February 3, 2012, Ventura, CA, USA 8. T. Zeng, H. Li, and P.-N. Roy “Superfluidity in pH 2 cluster with a water dopant.” 27 th Symposium on Chemical Physics at the University of Waterloo November 4-6, 2011, Waterloo, ON, Canada 7. T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski “Probing the L-S coupled wave function with the two-component natural spinors: algorithm, test, and examples.” 51 st Sanibel Symposium February 25 – March 1, 2011, St. Simons Island, GA, USA Note: this poster won the IBM-Löwdin Award. 6. T. Zeng, D. G. Fedorov, and M. Klobukowski “Model core potentials of p-block elements generated considering the Douglas-Kroll relativistic effects, suitable for accurate spin-orbit coupling calculations.” 17 th Canadian Symposium on Theoretical Chemistry July 25-30, 2010, Edmonton, AB, Canada Note: this poster won the award of Outstanding Poster Presenter. 4/6
Curriculum Vitae of Tao Zeng 5. T. Zeng, D. G. Fedorov, and M. Klobukowski “Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas–Kroll level. I. Theory and applications to Pb and Bi.” 7 th Canadian Computational Chemistry Conference July 20-24, 2009, Halifax, NS, Canada 4. T. Zeng, H. Mori, E. Miyoshi, and M. Klobukowski “Calibration of new model core potentials for main group elements.” 91 st Canadian Chemistry Conference and Exhibition May 24-28, 2008, Edmonton, AB, Canada 3. T. Zeng and M. Klobukowski “New families of model core potentials for gold.” 91 st Canadian Chemistry Conference and Exhibition May 24-28, 2008, Edmonton, AB, Canada 2. T. Zeng and M. Klobukowski “Relativistic model core potential study of the Au + Xe system.” 16 th Canadian Symposium on Theoretical Chemistry August 3-7, 2007, Memorial University of Newfoundland, St. John’s, NL, Canada 1. T. Zeng, Z. Jamshidi, H. Mori, E. Miyoshi, and M. Klobukowski “Studies of APX 3 systems (A=O, S and X=Br and I).” 6 th Canadian Computational Chemistry Conference July 26-30, 2006, University of British Columbia, Vancouver, BC, Canada Most Significant Contributions to Research and Development 1. Probing microscopic superfluid using asymmetric top molecules The property of superfluidity has been observed and theoretically studied for systems as small as nano-droplets and nano-clusters of 4 He and para-H 2 (pH 2 ). This microscopic superfluidity was an explosive discovery in mid-1990s and has led to many publications on high profile journals like Science and Nature. However, only linear and spherical top molecules have ever been used to probe this property, due to the technical difficulties involved in using asymmetric top molecules. I am the first one to study the rotation of asymmetric top molecules when they are doped in superfluid pH 2 nano-clusters. H 2 O and SO 2 have been used as the dopants in our simulations and we are excited to find that asymmetric top dopant, more specifically SO 2 , delivers much richer superfluid information than the traditional linear and spherical top rotors. We predicted the smallest size of superfluid cluster is only with four pH 2 , and also found that asymmetric top molecules can be used as impurities in the synthesis of supersolid. These new discoveries are highly interesting to experimentalist and will launch a new wave of research on microscopic superfluidity. One paper (peer-reviewed paper 22) of this contribution has been submitted and another manuscript is under preparation. 2. Proposing the concept of natural spinors and developing the relevant module in GAMESS-US GAMESS-US is one of the most popular computational quantum chemistry program packages in the world. This fact is demonstrated by that the introductory paper of this program package has been cited more than eight thousand times. My involvement in the development of GAMESS-US is unambiguous. Except for the contribution of the MCP-DK-SOC (vide infra), I solely conceived the idea and developed the module of natural orbital analysis for the spin-orbit configuration interaction wave functions in GAMESS-US. To my knowledge, this is the first work in the world to extract two-component orbital information from the electronic structure based on one-component orbitals, and the two-component orbital picture is salient for the heavy element. This work undoubtedly deepens our understanding of the chemical interactions involving heavy elements. Specifically, the natural spinor provides very clear picture for the interplay between covalent bonding and spin-orbit coupling and the interplay between the Jahn- Teller effect and spin-orbit coupling. For more details of natural spinor, please refer to the peer-reviewed papers 16, 17 and 19 above. Because of my contributions (including the contribution of MCP-DK-SOC), I am considered to be one of the contributors of GAMESS-US, with my name being listed at the beginning of each output file of the program package since April 2010. 3. Proposing and developing model core potentials (MCP) with spin-orbit coupling (SOC) effect The first half of my Ph.D. research was to develop an algorithm to perform high-level relativistic quantum chemistry 5/6
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