Mike's Research
Michael Sullivan Online
Updated: 9 June 2013
Mike at his Desk
Michael Sullivan at his desk at IHPC
Mike's Research
We use computers to determine chemical properties, including structures and energies. With an increase in computer technology and more robust algorithms, computational chemistry is a more viable option for molecular study. Oftentimes, use of these methods requires specialized skills to understand the results.


We are studying CO oxidation on Pd-based alloys. By understanding how addition of an alloy metal changes the barriers, we can develop new catalysts that are cheaper and more efficient. In addition, we are interested in studying interfaces between two materials. We need to understand if they adhere and what the properties of the interface are. In many cases especially for electronics applications, we need to know if the interface between a polymer and metal are compatible for the particular use.

We have been examining the alkali metal oxides and hydroxides as a preliminary to investigating their interesting acid and base properties. Reliable experimental data are very sparse for these molecules. Their theoretical description is not entirely straightforward either and has necessitated incorporation of several new features and the development of new basis sets. This work was done in conjunction with Leo Radom and the rest of the Radom Group.

The majority of my research efforts in graduate school were directed toward the study of open-shell organic molecules, particularly arylnitrenium ions. Nitrenium ions are isoelectronic with carbenes and are thought to be carcinogenic in the singlet state; nitrenium ions are formed in vivo from aromatic amines, a common pharmaceutical moiety. Full Story



• Zheng Zhang, Yanguang Nie, Lu Shen, Jianwei Chai, Jisheng Pan, Lai Mun Wong, Michael Brian Sullivan, Hong Mei Jin, Shijie Wang Charge Distribution in the Single Crystalline Ti2AlN Thin Films Grown on MgO (111) Substrates J. Phys. Chem. C 2013, 117, 11656-11662 Abstract. DOI: 10.1021/jp402373k

• H. Glowatzki, P. Sonar, S. P. Singh, A. M. Mak, M. B. Sullivan, W. Chen, A. T. S. Wee, and A. Dodabalapur Band Gap Tunable N-Type Molecules for Organic Field Effect Transistors J. Phys. Chem. C 2013, 117, 11530-11539. Abstract. DOI: 10.1021/jp311092s

• Jiong Lu, Pei Shan Emmeline Yeo, Yi Zheng, Hai Xu, Chee Kwan Gan, Michael B. Sullivan, A.H. Castro Neto, and Kian Ping Loh Step Flow Versus Mosaic Film Growth in Hexagonal Boron Nitride J. Am. Chem. Soc., 2013, 135, 2368-2373. Abstract. DOI: 10.1021/ja3117735

• Qiang Wang, Li Wei, Michael Sullivan, Shuo-Wang Yang, Yuan Chen Graphene layers on Cu and Ni (111) surfaces in layer controlled graphene growth RSC Advances, 2013, 3, 3046-3053. Abstract. DOI: 10.1039/C2RA23105K

• F.C.H. Lim, J. Zhang, H.M. Jin, M.B. Sullivan, P. Wu A Density Functional Theory study of CO oxidation on Pd-Ni alloy with sandwich structure Appl. Cat. A 2013, 451, 79-85. Abstract. DOI: 10.1016/j.apcata.2012.11.015

• Xin Luo, Michael B. Sullivan, and Su Ying Quek Atomic and electronic structures of strained bulk and thin film Bi2Se3 and Bi2Te3 from density functional theory with van der Waals interactions Phys. Rev. B 2012, 86, 184111. Abstract.

• Tsz Sian Chwee and Michael B. Sullivan Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory J. Chem. Phys. 2012, 137, 134703. Abstract. DOI: 10.1063/1.4755993

• 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 2012, 86, 115419. Abstract. DOI: 10.1103/PhysRevB.86.115419

• Dr. Feng Gao, Dr. Michael B. Sullivan, Prof. Gulnara M. Kuramshina, Dr. Liangfeng Guo, Dr. 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 2012, 13, 3139-3145. Abstract. DOI: 10.1002/cphc.201200206

• Eric Assen B. Kantchev, Tyler B. Norsten and Michael B. Sullivan Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening Org. Biomol. Chem. 2012, 10, 6682-6692. Abstract. DOI: 10.1039/C2OB25806D

• Eric Assen B. Kantchev, Tyler B. Norsten, Marilyn L. Y. Tan, Joey J. Y. Ng, Michael B. Sullivan Thiophene-Containing Pechmann Dyes and Related Compounds: Synthesis, and Experimental and DFT Characterisation Chem. Eur. J. 2012, 18, 695-708. Abstract. DOI: 10.1002/chem.201101903

• 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. Abstract. 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., 2011, 11, 4794-4799. Abstract. DOI: 10.1021/nl2026212

• Eric Assen B. Kantchev, Tyler B. Norsten, Michael B. Sullivan Chemically accurate and computationally-efficient time-dependent density functional theory (TDDFT) modeling of the UV/Vis spectra of Pechmann dyes and related compounds Procedia Computer Science, 2011, 4, 1157-1166. Abstract. DOI: 10.1016/j.procs.2011.04.124

• 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., 2011, 13, 5432-5435. Abstract. 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, 2011, 115 4289-4296. Abstract. 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. Abstract. 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. Abstract. 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, 2010, 26, 3286-3291. Abstract. DOI: 10.1021/la9030359

• Lei Shen, Hongmei Jin, Valeri Ligatchev, Shuo-Wang Yang, Michael B. Sullivan and Yuanping Feng Oxidization states of metal atoms in linear bimetallic multi-sandwich molecules Vn(FeCp2)(n+1) and magnetic moment enhancement mechanism of its 1D wire Phys. Chem. Chem. Phys., 2010, 12, 4555-4559. Abstract. DOI: 10.1039/b927272k

• Benjamin Mintz, Bun Chan, Michael B. Sullivan, Thomas Buesgen, Anthony P. Scott, Steven R. Kass, Leo Radom and Angela K. Wilson Structures and Thermochemistry of the Alkali Metal Monoxide Anions, Monoxide Radicals, and Hydroxides J. Phys. Chem. A, 2009, 113, 9501-9510. Abstract. DOI: 10.1021/jp9034826

• Ping Wu, Valeri Ligatchev, Zhi Gen Yu, Jianwei Zheng, Michael B. Sullivan, and Yingzhi Zeng Defects in codoped NiO with gigantic dielectric response Phys. Rev. B, 2009, 79, 235122. Abstract. DOI: 10.1103/PhysRevB.79.235122

Study of Pd-Au bimetallic catalysts for CO oxidation reaction by DFT calculations Jia Zhang, Hongmei Jin, Michael B. Sullivan, Freda Chiang Huay Lim, and Ping Wu Phys. Chem. Chem. Phys., 2009, 11, 1441 - 1446. Abstract. DOI: 10.1039/b814647k

Towards tuning of surface properties by atomic and molecular adsorption on boron-terminated cubic boron nitride (111) surface: A first-principles study Man-Fai Ng, Mui Kheng Teo, Kok Hwa Lim, Liping Zhou, Michael B. Sullivan and Shuo-Wang Yang Diamond Relat. Mater., 2008, 17, 2048-2053. Abstract. DOI: 10.1016/j.diamond.2008.07.003

Multiscale kinetic model for polarization switching in ferroelectric polymer thin films Rajeev Ahluwalia, Michael B. Sullivan, David J. Srolovitz, Jian Wei Zheng, and Alfred C. H. Huan Phys. Rev. B, 2008, 78, 054110. Abstract. DOI: 10.1103/PhysRevB.78.054110

Chemisorption-Induced Polarization of Boron Nitride Nanotube Jia Zhang, Kian Ping Loh, Ping Wu, Michael B. Sullivan, and Jianwei Zheng J. Phys. Chem. C, 2008, 112, 10279-10286. Abstract. DOI: 10.1021/jp8015722

Lithium monoxide anion: A ground-state triplet with the strongest base to date Zhixin Tian, Bun Chan, Michael B. Sullivan, Leo Radom, and Steven R. Kass Proc. Natl. Acad. Sci. USA, 2008, 105(22), 7647–7651. Abstract. DOI: 10.1073/pnas.0801393105

Aggregation Dependent S1 and S2 Dual Emissions of Thiophene-Acrylonitrile-Carbazole Oligomer Xuanjun Zhang, Kian Ping Loh, Michael B. Sullivan, Zhi-Kuan Chen, and Minghui Liu Cryst. Growth Des., 2008, 8, 2543-2546. Abstract. DOI: 10.1021/cg800190w

Spatial Effect of C-H Dipoles on the Electron Affinity of Diamond (100)-2×1 Adsorbed with Organic Molecules Hui Ying Hoh, Kian Ping Loh, Michael B. Sullivan, and Ping Wu ChemPhysChem, 2008, 9, 1338-1344. Abstract. DOI: 10.1002/cphc.200800105

One-Dimensional Iron-Cyclopentadienyl Sandwich Molecular Wire with Half Metallic, Negative Differential Resistance and High-Spin Filter Efficiency Properties Liping Zhou, Shuo-Wang Yang, Man-Fai Ng, Michael B. Sullivan, Vincent B.C. Tan, and Lei Shen J. Am. Chem. Soc., 2008, 130(12), 4023-4027. Abstract. DOI: 10.1021/ja7100246

Magnetic Molybdenum Disulfide Nanosheet Films Jia Zhang, Jia Mei Soon, Kian Ping Loh, Jianhua Yin, Jun Ding, Michael B. Sullivan and Ping Wu Nano Lett., 2007, 7, 2370-2376. Abstract. DOI: 10.1021/nl071016r

Adsorption of molecular oxygen on the walls of pristine and carbon-doped (5,5) boron nitride nanotubes: Spin-polarized density functional study Jia Zhang, Kian Ping Loh, Jianwei Zheng, Michael B. Sullivan and Ping Wu Phys. Rev. B 2007, 75, 245301.

Theoretical Study on Polyimide-Cu(100)/Ni(100) Adhesion Jia Zhang, Michael B. Sullivan, Jianwei Zheng, Kian Ping Loh and Ping Wu. Chem. Mater., 2006, 18, 5312-5316. Abstract. DOI: 10.1021/cm052865n

Work function of (8,0) single-walled boron nitride nanotube at the open tube end Jia Zhang, Kian Ping Loh, Mu Deng, Michael B. Sullivan, Jianwei Zheng and Ping Wu J. Appl. Phys., 2006, 99, 104309. Abstract. DOI: 10.1063/1.2195888

Structures and Thermochemistry of Calcium-Containing Molecules Naomi L. Haworth, Michael B. Sullivan, Angela K. Wilson, Jan M. L. Martin and Leo Radom. J. Phys. Chem. A, 2005 109, 9156-9168 Abstract. DOI: 10.1021/jp052889h

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level ab Initio Procedures Michael B. Sullivan, Mark A. Iron, Paul C. Redfern, Jan M. L. Martin, Larry A. Curtiss, and Leo Radom. J. Phys. Chem. A, 2003, 107, 5617 - 5630. Abstract. DOI: 10.1021/jp034851f

G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) Procedures for Radical Thermochemistry David J. Henry, Michael B. Sullivan, and Leo Radom J. Phys. Chem., 2003, 118, 4849-4860. Abstract. DOI: 10.1063/1.1544731

meta and para Substitution Effects on the Electronic State Energies and Ring-Expansion Reactivities of Phenylnitrenes William T. G. Johnson, Michael B. Sullivan, and Christopher J. Cramer. Int. J. Quantum Chem., 2001, 85, 492-508. Abstract. DOI: 10.1002/qua.1518

Structures of Reactive Nitrenium Ions: Time-Resolved Infrared Laser Flash Photolysis and Computational Studies of Substituted N-Methyl-N-arylnitrenium Ions Sanjay Srivastava, Patrick H. Ruane, John P. Toscano, Michael B. Sullivan, Christopher J. Cramer, Dominic Chiapperino, Elizabeth C. Reed, and Daniel E. Falvey. J. Am. Chem. Soc., 2000, 122, 8271 - 8278. Abstract. DOI: 10.1021/ja001184k

Quantum Chemical Analysis of Heteroarylnitrenium Ions and Mechanisms for Their Self-Destruction Michael B. Sullivan and Christopher J. Cramer. J. Am. Chem. Soc., 2000, 122, 5588 - 5596. Abstract. DOI: 10.1021/ja0005486

Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution Michael B. Sullivan, Kenneth Brown, Christopher J. Cramer, and Donald G. Truhlar. J. Am. Chem. Soc., 1998, 120, 11778 - 11783. Abstract. DOI: 10.1021/ja982542a


Density Functional Theory Study of CO Oxidation on Pd Alloy Surfaces Michael B. Sullivan, Freda C. H. Lim, Jia Zhang, Hong-Mei Jin, and Ping Wu. WATOC 2008, Sydney, September 14-19 2008. Abstract

Density functional theory study of CO oxidation on Pd alloy surfaces Michael B. Sullivan, Jia Zhang, Freda C. H. Lim, Hong-Mei Jin, and Ping WuThe 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008 (2006). Abstract

Multi-Scale Modeling of Ferroelectric Polymers Rajeev Ahluwalia, Michael B Sullivan, Jianwei Zheng, David J Srolovitz, Alfred Huan, Ping Wu, Takehisa Ishida, Kanzo Okada and Sunil M Bhangale. 2006 MRS Fall Meeting, Boston, MA United States, 27 November-1 December 2006 (2006). Abstract

DFT Calculations on Nanometal-Polymer Composites: The Case of Polyimide-Cu(100) / Ni(100) Adhesion. Jia Zhang, Michael B. Sullivan, Jianwei Zheng, Kian Ping Loh and Ping Wu. Singapore International Symposium 2006, Singapore, 17-18 April 2006 (2006).

Theoretical Study of nano-Copper/Polyimide Composite Michael B. Sullivan, Zhang Jia, Wu Ping, Zheng Jianwei, Zhu Baoku and Xu Zhikang. 9th International Conference on Advanced Materials 2005 & 3rd International Conference on Materials for Advanced Technologies 2005, Singapore, 3-8 July 2005. (2005). Abstract

Dielectric Properties of Polyimide Composites containing Li and Ti Doped NiO Michael B. Sullivan, Zhu Baoku, Xu Zhikang, Zheng Jianwei, and Wu Ping. 9th International Conference on Advanced Materials 2005 & 3rd International Conference on Materials for Advanced Technologies 2005, Singapore, 3-8 July 2005. (2005).

Density Functional Theory Studies of Fluorapatite under Pressure Michael B. Sullivan and Ping Wu. 2005 Workshop on Fundamental Physics of Ferroelectrics, Williamsburg, VA, USA, February 6-9, 2005 (2005). Abstract

Thermochemistry of calcium-containing molecules: An examination of the performance of high-level theoretical procedures Leo Radom, Michael B. Sullivan, Naomi L. Haworth, Angela K. Wilson, Larry A. Curtiss, and Jan ML Martin. Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004 (2004). Abstract.

Importance of subvalence correlation in Group I and II compounds --- a benchmark study. Michael B. Sullivan, Leo Radom, Mark A. Iron, and Jan M. L. Martin Abstracts of Papers, 223rd ACS National Meeting, Orlando, FL, United States, April 7-11, 2002 (2002).

Quantum chemical analysis of para-substitution effects on the electronic structure of phenylnitrenium ions in the gas phase and aqueous solution. Michael B. Sullivan and Christopher J. Cramer. Abstracts of Papers, 217th ACS National Meeting, Anaheim, CA, United States, March 21-25, 1999 (1999).