Department of Chemistry, Carnegie Mellon University
Ph.D. Chemistry, Northwestern University, Illinois, 2003

Our research focuses on fundamental science and engineering questions motivated by the creation of materials on the nanometer scale (1 nm=10-9 m). Our research themes include the synthesis, characterization, and applications of nanoparticles (typically 1-100 nm in size). We are developing chemical methods for synthesizing well defined nanoparticles, including atomically precise nanoclusters, shape- and size-controlled nanocrystals, hybrid nano-architectures, and inorganic/polymer nanocomposites. In-depth characterizations of the physical and chemical properties of nanoparticles and self-assembled nanomaterials are carried out with microscopy and spectroscopy techniques, such as electron microscopy, atomic force microscopy, X-ray crystallography, steady-state and ultrafast spectroscopies, etc. We also develop applications of nanoparticles in areas of catalysis, optics, chemo- and bio-sensing, and photovoltaics, etc.

Selected Publications: 
  1. “Correlating second harmonic optical responses of single Ag nanoparticles with morphology”, Jin, R.; Jureller, J.E.; Kim, H.Y.; Scherer, N.F. J. Am. Chem. Soc.127, 12482 (2005).
  2. “Synthesis of open-ended, cylindrical Au-Ag alloy nanostructures on a Si/SiOx surface”, Zhang, H.; Jin, R.; Mirkin, C.A. Nano Lett., 4, 1493 (2004).
  3. “Thermally-induced formation of atomic Au clusters and conversion into nanocubes”, Jin, R.; Egusa, S.; Scherer, N.F. J. Am. Chem. Soc.126, 9900 (2004).
  4. “Controlling anisotropic nanoparticle growth through plasmon excitation”, Jin, R.; Cao, Y.W.;  Hao, E.; Metraux, G.S.; Schatz, G.C.; Mirkin, C.A.; Nature425, 487 (2003).
  5. “Raman dye-labeled nanoparticle probes for proteins”, Cao, Y.C.; Jin, R.; Nam, J.M.; Thaxton, C.S.; Mirkin, C.A. J. Am. Chem. Soc.125, 14676 (2003).
Most Cited Publications
  1. "Photoinduced conversion of silver nanospheres to nanoprisms", R Jin, YW Cao, CA Mirkin, KL Kelly, GC Schatz, JG Zheng, science, 294, 1901 (2001).
  2. "Nanoparticles with Raman spectroscopic fingerprints for DNA and RNA detection", YWC Cao, R Jin, CA Mirkin, Science 297, 1536 (2002).
  3. "Controlling anisotropic nanoparticle growth through plasmon excitation", R Jin, YC Cao, E Hao, GS Métraux, GC Schatz, CA Mirkin, Nature 425, 487 (2003).
  4. "Correlating the crystal structure of a thiol-protected Au25 cluster and optical properties", M Zhu, CM Aikens, FJ Hollander, GC Schatz, R Jin, Journal of the American Chemical Society 130 , 5883 (2008).
  5. "What controls the melting properties of DNA-linked gold nanoparticle assemblies?", R Jin, G Wu, Z Li, CA Mirkin, GC Schatz, Journal of the American Chemical Society 125, 1643 (2003).
Recent Publications
  1. "Influence of Atomic-Level Morphology on Catalysis: The Case of Sphere and Rod-Like Gold Nanoclusters for CO2 Electroreduction", Shuo Zhao, Natalie Austin, Mo Li, Yongbo Song, Stephen D. House, Stefan Bernhard, Judith C. Yang, Giannis Mpourmpakis, and Rongchao Jin, ACS Catal., 8, 4996 (2018).
  2. "Sharp Transition from Nonmetallic Au246 to Metallic Au279 with Nascent Surface Plasmon Resonance", T Higaki, M Zhou, K Lambright, K Kirschbaum, MY Sfeir, R Jin, Journal of the American Chemical Society (2018).
  3. "Kernel Tuning and the Resulting Influence on Optical/Electrochemical Gaps of Bimetal Nanoclusters", R JIN, Acta Physico-Chimica Sinca (2018).
  4. "Toward Atomically Precise Nanoclusters and Nanoparticles", R JIN, Acta Physico-Chimica Sinca 34, 737 (2018).
  5. "Excited-State Behaviors of M1Au24 (SR) 18 Nanoclusters: The Number of Valence Electrons Matters", M Zhou, C Yao, MY Sfeir, T Higaki, Z Wu, R Jin, The Journal of Physical Chemistry C (2018).
  6. "Chiral Ag 23 nanocluster with open shell electronic structure and helical face-centered cubic framework", C Liu, T Li, H Abroshan, Z Li, C Zhang, HJ Kim, G Li, R Jin, Nature communications 9, 744 (2018).


Computational Study of Ni-Catalyzed C−H Functionalization: Factors That Control the Competition of Oxidative Addition and Radical Pathways

  • By Aude Marjolin
  • 2 August 2017

To guide the development of a more diverse set of Ni-catalyzed C−H bond functionalizations, a thorough understanding of the mechanisms, reactivity, and selectivity of these reactions is required. Peng Liu and his student Humair Omer have undertaken a computational study of the functionalization of the C−H bonds in molecules that contain the N,N-bidentate directing group with Ni catalyst and various coupling  partners, e.g. phenyl iodide (Ph−I), which has been published in the July 26, 2017 issue of the Journal of the American Chemical Society.

Giannis Mpourmpakis Lands Cover of Catalysis Science & Technology

  • By Aude Marjolin
  • 31 May 2017

Research from Giannis Mpourmpakis' group was recently featured on the inside front cover of the Royal Society of Chemistry journal, Catalysis Science & Technology. The team’s investigations into a more energy-efficient catalytic process to produce olefins--the building blocks for polymer production--could impact potential applications in diverse technology areas from green energy and sustainable chemistry to materials engineering and catalysis. 

Structure-Activity Relations in Heterogeneous Catalysis – A View from Computational Chemistry

Phillipe Sautet
Friday, March 17, 2017 - 9:30am to 10:30am

The understanding of the catalytic properties of nanoparticle catalysts and the design of optimal composition and structures demands fast methods for the calculation of adsorption energies. By exploring the adsorption of O and OR (R=OH, OOH, OCH3) adsorbates on a large range of surface sites with 9 transition metals, we propose new structure sensitive scaling relations between the adsorption energy of two adsorbates that are valid for all metals and for all surface sites.1 This opens the way for a new class of activity volcano plots where the descriptor is not an energy...

In Silico Searches for Efficient Renewable Energy Catalysts Through Chemical Compound Space

John Keith
Friday, February 3, 2017 - 11:30am to 12:30pm

This talk will provide an overview of our group’s work using both standard and atypical high-performance computational chemistry modeling to elucidate atomic scale reaction mechanisms of catalytic reactions. I will introduce our toolkit of in silico methods for accurately modeling solvating environments and realistic nanoscale architectures. I will then present how these methods can be used for predictive insights into chemical and material design. The talk will then summarize our progress in unraveling reaction mechanisms for 1) electrochemical CO2 reduction with...

Department of Chemical and Petroleum Engineering, University of Pittsburgh
Ph.D., Theoretical and Computational Chemistry, University of Crete, 2006

My research expertise is interdisciplinary, blending concepts and techniques from Chemistry, Physics, Materials Science and Chemical Engineering. I use theory and computation to investigate the physicochemical properties of nanomaterials with potential applications in diverse nanotechnological areas, ranging from energy generation and storage, to materials design, nanoparticle growth, magnetism, and catalysis.

In the Computer-Aided Nano and Energy Lab (C.A.N.E.LA.), led by Prof. Mpourmpakis, we use theory and computation to investigate the physicochemical properties of nanomaterials with potential applications in diverse nanotechnological areas, ranging from green energy generation and storage to materials engineering and catalysis. Our laboratory core expertise lies on "ab-initio" electronic-structure theoretical calculations. We develop structure-activity relationships and apply multiscale tools to elucidate complex chemical processes that take place on nanomaterials. Ultimately, we design novel nanostructures with increased, molecular-level precision and tailored multifunctionality. 

Most Cited Publications
  1. "SiC Nanotubes:  A Novel Material for Hydrogen Storage," Giannis Mpourmpakis and George E. Froudakis, George P. Lithoxoos and Jannis Samios, Nano Lett. 6, 1581 (2006)
  2. "Carbon Nanoscrolls:  A Promising Material for Hydrogen Storage," Giannis Mpourmpakis, Emmanuel Tylianakis, and George E. Froudakis, Nano Lett. 7, 1893 (2007)
  3. "Correlating Particle Size and Shape of Supported Ru/γ-Al2O3 Catalysts with NH3 Decomposition Activity," Ayman M. Karim, Vinay Prasad, Giannis Mpourmpakis, William W. Lonergan, Anatoly I. Frenkel, Jingguang G. Chen and Dionisios G. Vlachos, J. Am. Chem. Soc.131, 12230 (2009)
  4. "Why boron nitride nanotubes are preferable to carbon nanotubes for hydrogen storage?: An ab initio theoretical study," Giannis Mpourmpakis, George E. Froudakis, Catalysis Today 120, 341 (2007)
  5. "Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms," Antonis N Andriotis, Giannis Mpourmpakis, George E Froudakis2 and Madhu Menon, New J. Phys. 4, 78 (2002)
Recent Publications
  1. "Influence of Atomic-Level Morphology on Catalysis: The Case of Sphere and Rod-Like Gold Nanoclusters for CO2 Electroreduction", Shuo Zhao, Natalie Austin, Mo Li, Yongbo Song, Stephen D. House, Stefan Bernhard, Judith C. Yang, Giannis Mpourmpakis, and Rongchao Jin, ACS Catal., 8, 4996 (2018).
  2. "Size‑, Shape‑, and Composition-Dependent Model for Metal Nanoparticle Stability Prediction," Zihao Yan, Michael G. Taylor, Ashley Mascareno, and Giannis Mpourmpakis, Nano Lett. (2018)
  3. "Mechanistic Studies on the Michael Addition of Amines and Hydrazines To Nitrostyrenes: Nitroalkane Elimination via a Retro-aza-Henry-Type Process, Michael G. Kallitsakis, Peter D. Tancini, Mudit Dixit, Giannis Mpourmpakis and Ioannis N. Lykakis, J. Org. Chem., 83, 1176 (2018)
  4. "Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations", Jonathan William Estes, Mudit Dixit, and Giannis Mpourmpakis, J. Chem. Eng. Data, 2018
  5. "Designing Cu-based Bimetallic Nanoparticles for CO2Adsorption and Activation," James Dean, Yahui Yang, Natalie Austin, Götz Veser and Giannis Mpourmpakis, ChemSusChem 10.1002/cssc.201702342
  6. "Design of highly selective ethanol dehydration nanocatalysts for ethylene production," Natalie Austin,  Pavlo Kostetskyy  and  Giannis Mpourmpakis, Nanoscale (2018)

Oxide-metal Interfaces as Active Sites for Acid-base Catalysis: Oxidation State of Nanocatalyst Change with Decreasing Size, Conversion of Heterogeneous to Homogeneous Catalysis, Hybrid Systems

Gábor A. Somorjai
Friday, May 6, 2016 - 9:30am to 10:30am

When metal nanoparticles are placed on different mezoporous or microporous oxide supports the catalytic turnover rates and selectivities markedly change.  The charge flow between the metal and the oxide ionizes the adsorbed molecules at the oxide-metal interfaces and alters the catalytic chemistry (acid-base catalysis). 

The oxidation state of metal nanoparticles becomes less metallic and assume higher oxidation states with decreasing size.  The...

Metal Nanocatalysts, Their Synthesis and Size Dependent Covalent Bond Catalysis: Instrumentation for Characterization under Reaction Conditions

Gábor A. Somorjai
Thursday, May 5, 2016 - 5:00pm to 7:00pm

Colloidal chemistry is used to control the size, shape and composition of metal nanoparticles usually in the 1-10 nm range.  In-situ methods are used to characterize the size, structure (electronic and atomic), bonding, composition and oxidation states under reaction conditions.  These methods include sum frequency generation nonlinear optical spectroscopy (SFG), ambient pressure X-ray photoelectron spectroscopy (APXPS) and high pressure scanning tunneling...

Department of Chemistry, University of Pittsburgh
Ph.D., Computational Organic Chemistry, University of California, 2010

Reactivity and Selectivity Rules in Organic and Organometallic Reactions
We are developing computational models to quantitatively describe the origins of reactivity and selectivity in organocatalytic and transition metal-catalyzed reactions. We perform quantum mechanical calculations to explore the reaction mechanism, followed by thorough analysis on various stereoelectronic effects to predict how changes of the catalyst structure, substituents, and solvent affect rate and selectivity. We use quantitative energy decomposition methods to dissect the key interactions in the transition state and provide chemically meaningful interpretation to the computed reactivity and selectivity. We apply these computational studies to a broad range of organic and organometallic reactions, such as C–H and C–C bond activations, coupling reactions, olefin metathesis, and polymerization reactions. 

Catalyst Screening and Prediction
We are developing a multi-scale computational screening protocol which could efficiently rank the catalysts based on ligand-substrate interaction energies in the transition state. 

Applications of Computational Chemistry in Understanding Organic Chemistry
We are collaborating with experimental groups at Pitt and many other institutions to solve problems in organic chemistry using computational methods and programs. Our goal is to establish the most effective strategy to use modern computational methods and hardware to help address the grand challenges in synthetic chemistry. 


Most Cited Publications
  1. ​​​​"Computational Explorations of Mechanisms and Ligand-Directed Selectivities of Copper-Catalyzed Ullmann-Type Reactions," Gavin O. Jones, Peng Liu, K. N. Houk and Stephen L. Buchwald, J. Am. Chem. Soc. 132, 6205 (2010)
  2. "Suzuki−Miyaura Cross-Coupling of Aryl Carbamates and Sulfamates: Experimental and Computational Studies," Kyle W. Quasdorf, Aurora Antoft-Finch, Peng Liu, Amanda L. Silberstein, Anna Komaromi, Tom Blackburn, Stephen D. Ramgren, K. N. Houk, Victor Snieckus, and Neil K. Garg, J. Am. Chem. Soc. 133, 6352 (2011)
  3. "Palladium-Catalyzed Meta-Selective C–H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity," Yun-Fang Yang, Gui-Juan Cheng, Peng Liu, Dasheng Leow, Tian-Yu Sun, Ping Chen, Xinhao Zhang, Jin-Quan Yu, Yun-Dong Wu, and K. N. Houk, J. Am. Chem. Soc. 136, 344 (2014)
  4. "Conversion of amides to esters by the nickel-catalysed activation of amide C–N bonds," Liana Hie, Noah F. Fine Nathel, Tejas K. Shah, Emma L. Baker, Xin Hong, Yun-Fang Yang, Peng Liu, K. N. Houk& Neil K. Garg, Nature, 524, 79 (2015)
  5. "Z-Selectivity in Olefin Metathesis with Chelated Ru Catalysts: Computational Studies of Mechanism and Selectivity," Peng Liu, Xiufang Xu, Xiaofei Dong, Benjamin K. Keitz, Myles B. Herbert, Robert H. Grubbs, and K. N. Houk, J. Am. Chem. Soc. 134, 1464 (2012)
Recent Publications
  1. "Methylene Blue-Catalyzed Oxidative Cleavage of N-Carbonylated Indoles," Kui Wu, Cheng Fang, Sarbjeet Kaur, Peng Liu, Ting Wang, Synthesis 2018, 50, A–K.
  2. "Traversing Steric Limitations via Cooperative Lewis Base/Pd Catalysis: An Enantioselective Synthesis of α‐Branched Esters using 2‐Substituted Electrophiles", Kevin Schwarz, Colin Pearson, Gabriel Cintron-Rosado, Peng Liu,Thomas Neil Snaddon, Angewandte Chemie International Edition (2018).
  3. "C(alkenyl)−H Activation via Six-Membered Palladacycles: Catalytic 1,3-Diene Synthesis," Mingyu Liu, Pusu Yang, Malkanthi K. Karunananda, Yanyan Wang, Peng Liu, and Keary M. Engle, J. Am. Chem. Soc. (2018).
  4. "An Initiation Kinetics Prediction Model Enables Rational Design of Ruthenium Olefin Metathesis Catalysts Bearing Modified Chelating Benzylidenes" Shao-Xiong Luo, Keary M. Engle, Xiaofei Dong, Andrew Hejl, Michael K. Takase, Lawrence M. Henling, Peng Liu, K. N. Houk, and Robert H. Grubbs, ACS Catalysis (2018).
  5. "Disentangling Ligand Effects on Metathesis Catalyst Activity: Experimental and Computational Studies of Ruthenium–Aminophosphine Complexes Crystal," K. Chu, Tzu-Pin Lin, Huiling Shao, Allegra L. Liberman-Martin, Peng Liu, and Robert H. Grubbs, Journal of the American Chemical Society (2018).
  6. "A general strategy for synthesis of cyclophanebraced peptide macrocycles via palladiumcatalysed intramolecular sp3 C−H arylation," Xuekai Zhang, Gang Lu, Meng Sun, Madhu Mahankali, Yanfei Ma, Mingming Zhang, Wangde Hua, Yuting Hu, Qingbing Wang, Jinghuo Chen, Gang He, Xiangbing Qi , Weijun Shen, Peng Liu   and Gong Chen, Nature Chemistry (2018).
  7. "Catalytic C-H Trifluoromethoxylation of Arenes and Heteroarenes," Weijia Zheng, Cristian A. Morales-Rivera, Johnny W. Lee, Peng Liu, and Ming-Yu Ngai, Angew. Chem.,130, 1 (2018).