Dr. Michael Sullivan

Title: Department Director , Senior Scientist
Tel: 64191527

Research Interest

  • Computational Chemistry
  • New Materials Development
  • Modelling of Catalysts and Interfaces
  • van der Waals Corrections to DFT


  • PhD, University of Minnesota, USA, 2000
  • BA, St. John’s University, USA, 1995


  • Lei Shen, Minggang Zeng, Suchun Li, Michael B. Sullivan, and Yuan Ping Feng Electron transmission modes in electrically biased graphene nanoribbons and their effects on device performance Phys. Rev. B 201286, 115419. DOI: 10.1103/PhysRevB.86.115419
  • Feng Gao,* Michael B. Sullivan,* Gulnara M. Kuramshina, Liangfeng Guo, Marc Garland Electronic Excitation of [(μ42-alkyne)Rh4(CO)8(μ-CO)2]: An In Situ UV/Vis Spectroscopy, Spectral Reconstruction and DFT Study ChemPhysChem 201213, 3139-3145. DOI:10.1002/cphc.201200206
  • Eric Assen B. Kantchev, Tyler B. Norsten, Michael B. Sullivan Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: From accurate absorption maximum prediction to virtual dye screening Org. Bio. Chem. 201210, 6682-6692. DOI: 10.1039/C2OB25806D
  • D. Ding, K. Bai, W. D. Song, L. P. Shi, R. Zhao, R. Ji, M. Sullivan, and P. Wu Origin of ferromagnetism and the design principle in phase-change magnetic materials Phys. Rev. B, 2011,84, 214416. DOI: 10.1103/PhysRevB.84.214416
  • Man-Fai Ng, Michael B. Sullivan, Shi Wun Tong, and Ping Wu First-Principles Study of Silicon Nanowire Approaching the Bulk Limit Nano Lett., 201111 4794-4799. DOI: 10.1021/nl2026212
  • Eric Assen B. Kantchev, Huei Shuan Tan, Tyler B. Norsten, and Michael B. Sullivan O,O"-Disubstituted N,N"-Dihydroxynaphthalenediimides (DHNDI): First Principles Designed Organic Building Blocks for Materials Science Org. Lett., 201113 5432-5435. DOI: 10.1021/ol201906z
  • L. P. Zhang, P. Wu, and M. B. Sullivan Hydrogen Adsorption on Rh, Ni, and Pd Functionalized Single-Walled Boron Nitride Nanotubes J. Phys. Chem. C, 2011115 4289-4296. DOI:10.1021/jp1078554
  • Charlotte A. E. Hauser, Rensheng Deng, Archana Mishra, Yihua Loo, Ulung Khoe, Furen Zhuang, Daniel W. Cheong, Angelo Accardo, Michael B. Sullivan, Christian Riekel, Jackie Y. Ying, and Ulrich A. Hauser Natural tri- to hexapeptides self-assemble in water to amyloid β-type fiber aggregates by unexpected α-helical intermediate structures Proc. Natl. Acad. Sci. USA, 2011, 108, 1361-1366. DOI: 10.1073/pnas.1014796108
  • Tyler B. Norsten, Eric Assen B. Kantchev, and Michael B. Sullivan Thiophene-Containing Pechmann Dye Derivatives Org. Lett., 2010, 12, 4816–4819. DOI: 10.1021/ol1019772
  • Hui Ying Hoh, Ti Ouyang, Michael B. Sullivan, Ping Wu, Milos Nesladek and Kian Ping Loh A HREELS and DFT Study of the Adsorption of Aromatic Hydrocarbons on Diamond (111) Langmuir, 201026,3286-3291. DOI: 10.1021/la9030359
  • Ping Wu, Valeri Ligatchev, Zhi Gen Yu, Jianwei Zheng, Michael B. Sullivan, and Yingzhi ZengDefects in codoped NiO with gigantic dielectric response Phys. Rev. B, 200979, 235122. DOI:10.1103/PhysRevB.79.235122
  • Jia Zhang, Hongmei Jin, Michael B. Sullivan, Freda Chiang Huay Lim, and Ping Wu. Study of Pd-Au bimetallic catalysts for CO oxidation reaction by DFT calculations Phys. Chem. Chem. Phys., 2009,11, 1441-1446. DOI: 10.1039/b814647k
  • Rajeev Ahluwalia, Michael B. Sullivan, David J. Srolovitz, Jian Wei Zheng, and Alfred C. H. HuanMultiscale kinetic model for polarization switching in ferroelectric polymer thin films Phys. Rev. B,200878, 054110. DOI: 10.1103/PhysRevB.78.054110
  • Zhixin Tian, Bun Chan, Michael B. Sullivan, Leo Radom, and Steven R. Kass. Lithium monoxide anion: A ground-state triplet with the strongest base to date Proc. Natl. Acad. Sci. USA, 2008,105(22), 7647-7651. DOI: 10.1073/pnas.0801393105
  • Xuanjun Zhang, Kian Ping Loh, Michael B. Sullivan, Zhi-Kuan Chen, and Minghui Liu. Aggregation Dependent S1 and S2 Dual Emissions of Thiophene-Acrylonitrile-Carbazole Oligomer Cryst. Growth Des., 20088, 2543-2546. DOI: 10.1021/cg800190w
  • Liping Zhou, Shuo-Wang Yang, Man-Fai Ng, Michael B. Sullivan, Vincent B.C. Tan, and Lei Shen.One-Dimensional Iron-Cyclopentadienyl Sandwich Molecular Wire with Half Metallic, Negative Differential Resistance and High-Spin Filter Efficiency Properties J. Am. Chem. Soc., 2008,130(12), 4023-4027. DOI: 10.1021/ja7100246
  • Jia Zhang, Jia Mei Soon, Kian Ping Loh, Jianhua Yin, Jun Ding, Michael B. Sullivan and Ping Wu.Magnetic Molybdenum Disulfide Nanosheet Films Nano Lett., 20077, 2370-2376. DOI:10.1021/nl071016r
  • Jia Zhang, Michael B. Sullivan, Jianwei Zheng, Kian Ping Loh and Ping Wu. Theoretical Study on Polyimide-Cu(100)/Ni(100) Adhesion Chem. Mater., 200618, 5312-5316. DOI:10.1021/cm052865n
  • Michael B. Sullivan, Mark A. Iron, Paul C. Redfern, Jan M. L. Martin, Larry A. Curtiss, and Leo Radom. Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level ab Initio Procedures J. Phys. Chem. A, 2003, 107,5617 - 5630. DOI: 10.1021/jp034851f
  • David J. Henry, Michael B. Sullivan, and Leo Radom. G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) Procedures for Radical Thermochemistry J. Phys. Chem., 2003, 118,4849-4860. DOI: 10.1063/1.1544731
  • Michael B. Sullivan and Christopher J. Cramer. Quantum Chemical Analysis of Heteroarylnitrenium Ions and Mechanisms for Their Self-Destruction J. Am. Chem. Soc., 2000, 122, 5588 - 5596. DOI:10.1021/ja0005486