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Qisheng Ma, Quantum Simulation
Qisheng

Email: qim2@peeri.org

Education:

-Ph.D., Condensed Matter Theory, Lehigh University
-M.S., Computational Physics, California State University at Long Beach
-B.S., Engineering Physics, Tsinghua University, Beijing, China.

Research Interests:

My principle research interest lies in the fields of computational quantum chemistry and molecular modeling to apply state-of-the-art computer simulation techniques to obtain a fundamental understanding of mechanism and kinetics of chemical reactions of important homogeneously /heterogeneously catalytic processes and novel material designs. My special interests on the catalytic processing focus on developing fundamental views of chemical reactions on the reaction pathway study; transition state location; thermodynamic and kinetic relations; and by-product analyses. I am also interest in using molecular modeling to study various physical and chemical properties of novel materials such as ionic liquids and diamondoids.

Selected Publications:

Qisheng Ma, Carl W. Aften, Patrick J. Shuler, Yongchun Tang (2015) Effects of BETX on the Abnormal Geopressures, OTC-25879-MS, Offshore Technology Conference, Houston, TX 4-7 May, 2015.

Carl W. Aften, Qisheng Ma (2015) Computational Modeling of Temporary Clay Stabilizers Supported by Performance Testing. SPE-173753-MS, SPE International Symposium on Oilfield Chemistry, Woodlands, TX 13-15 April 2015.

Guanyi Chen, Shujuan Kang, Qisheng Ma, Weiqun Chen, Yongchun (2014) Chemical and Thermal Stability of N-heterocyclic Ionic Liquids in Catalytic C-H Activation Reactions. Magn. Reson. Chem. 52, 673-679.

Xinyu Xia, Geoffrey S. Ellis, Qisheng Ma, Yongchun Tang (2014) Compositional and Stable Carbon Isotopic Fractionation During Non-Autocatalytic Thermochemical Sulfate Reduction by Gaseous Hydrocarbons. Geochimica et Cosmochimica Acta, 139, 472-486.

Tongwei Zhang, Geoffrey S. Ellis, Qisheng Ma, Alon Amrani, Yongchun Tang (2012) Kinetics of Uncatalyzed Thermochemical Sulfate Reduction by Sulfur-free Paraffin. Geochimica et Cosmochimica Acta 96, 1-17.

Yunyan Ni, Qisheng Ma, Geoffrey S. Ellis, Jinxing Dai, Barry Katz, Shuichang Zhang, Yongchun Tang (2011) Fundamental Studies on Kinetic Isotopic Effect (KIE) of Hydrogen Isotope Fractionation in Natural Gas Systems. Geochimica et Cosmochimica Acta, 75, 2696-2707.

Qisheng Ma, Sheng Wu, Yongchun Tang (2008) Formation and Abundance of Doubly-Substituted Methane Isotopologues (13CH3D) in Natural Gas Systems. Geochimica et Cosmochimica Acta, 72, 5446-5456.

Qisheng Ma, Geoffrey S. Ellis, Alon, Amrani, Tongwei Zhang, Yongchun Tang (2008) Theoretical Study on the Reactivity of Sulfate Species with Hydrocarbons. Geoehimica et Cosmochimica Acta, 72, 4565-4576.

Tongwei Zhang, Alon Amrani, Geoffrey S. Ellis, Qisheng Ma, Yongchun Tang (2008) Experimental Investigation on Thermochemical Sulfate Reduction by H2S Initiation. Geochimica et Cosmochimica Acta, 72, 3518-3530.

Alon Amrani, Tongwei Zhang, Qisheng Ma, Geoffrey S. Ellis, Yongchun Tang (2008) The Role of Labile Sulfur Compounds in Thermochemical Sulfate Reduction. Geochimica et Cosmochimica Acta, 72, 2960-2972.

Alon Amrani, Jeffrey W. Turner, Qisheng Ma, Yongchun Tang, Patrick G. Hatcher (2008) Formation of Sulfur and Nitrogen Cross-linked Macromolecules under Aqueous Conditions. Geochimica et Cosmochimica Acta, 71, 4141-4160.

Alon Amrani, Qisheng Ma, Ward Said Ahmad, Zeev Aizenshtat Yongchun Tang (2008) Sulfur Isotope Fractionation during Incorporation of Sulfur Nucleophiles into Organic Compounds. Chem. Comm. 1356-1358.

Qisheng Ma, Deb Chakraborty, Francesco Faglioni, Pick P. Muller, William A. Goddard, III, Thomas Harris, Curt Campbell, Yongchun Tang (2006) Alkylation of Phenol: A Mechanistic View. Journal of Physical Chemistry A. 110, 2246-2252.

Aihua Zhang, Qisheng Ma, Kangshi Wang, Xicai Liu, Patrick Shuler, Yongchun Tang (2006) Naphthenic Acid Removal from Crude Oil through Catalytic Decarboxylation on Magnesium Oxide. Applied Catalysis A: General, 303, 103-109.

Yongchun Tang, Yongsong Huang, Geoffrey S. Ellis, Yi Wang, Paul G. Kralert, Bruno Gillaizeau, Qisheng Ma, Rong Hwang (2005) A Kinetic Model for Thermally Induced Hydrocarbon and Carbon Isotope Fractionation of Individual n-alkanes in Crude Oil. Geochimica et Cosmochimica Acta, 69, 4505-4520.

James G. C. Shen, Qisheng Ma (2004) Y-faujasite encapsulated Co Clusters: Synthesis, Characterization and Theoretical Model as Probe of the Methane Homologation. Catalysis Latters, 93, 19-27.

Qisheng Ma, Kamil Klier, Hansong Cheng, John W. Mitchell (2002) Interaction between Catalyst and Support. 4. Periodic Trends and Patterns in Interactions of First-Row Transition Metals with the Silica Surface. J. Phys. Chem. 106, 10121-10127

Qisheng Ma, Kamil Klier, Hansong Cheng, John W. Mitchell, Kathryn S. Hayes. (2001a) Interaction between Catalyst and Support. 3. Metal Agglomeration on the Silica Surface. J. Phys. Chem. B. 105, 9230-9238.

Qisheng Ma, Kamil Klier, Hansong Cheng, John W. Mitchell, Kathryn S. Hayes. (2001b) Interaction between Catalyst and Support. 2. Low Coverage of Co and Ni at the Alumina Surface. J. Phys. Chem. B. 105, 2212-2221.

Qisheng Ma, Kamil Kiler, Hansong Cheng, John W. Mitchell, Kathryn S. Hayes. (2000) Interaction between Catalyst and Support. 1. Low Coverage of Co and Ni at the Silica Surface, J. Phys. Chem. B. 104, 10618-10626.