Former Members

Current Positon
Research Interests
Wei AnPh.D. student

Wei An

Professor, Shanghai University of Technology

Ab initio studies of B, C, Ge, and Au clusters.
Jaeil BaiPH.D. Student

Jaeil Bai

Research Assistant Professor, Dept. of Chemistry, University of Nebraska-Lincoln

My research focuses on phase behavior of confined fluids, water in particular.
staya_bulusuPh.D. Student

Satya Bulusu
Associate Professor, Indian Institute of Technology, Indore

Ab Initio studies of gold and boron clusters.
bykovPh.D. Student
Statistical Mechanics of Solid-Liquid Interfaces and Wetting.
yang hongPh.D. Student

Yang Hong
Research Faculty, Georgia institute of technology

 Molecular Dynamics studies of material’s thermal and elastic properties.
navneet_khetrapalPh.D. Student

Navneet Khetrapal
Postdoc, University of Minnesota

Ab initio studies of gold and gold alloy clusters and nanocatalysis.
Chad KillblanePh.D. Student

Chad Killblane
Chemistry Instructor, Cowley College (Kansas)

Ab initio studies of fullerenes and Au clusters.
lei_liPh.D. Student

Lei Li
Postdoc, The University of Texas at Austin

My research focuses on computational nanocatalysis and properties of carbon nanoribbons.
Ph.D. Student

Kwangjin Oh

Division Director & Senior Research Scientist, Korea Institute of Science and Technology Information, Daejeon Korea

Statistical Theory and Computer Simulation of Vapor Nucleation.
Rhitankar Pal
Ph.D. Student

Rhitankar Pal

Postdoctoral fellow at Yale University, then now research scientist, Intel (Oregon).

My research is primarily focused on the determining structural and electronic properties of pure and various doped gold nano-clusters.
Seema PandePh.D. Student

Seema Pande
Instructor, University of Nebraska- Omaha

 Ab initio study of gold,doped gold clusters and their structural evolution.
Ph.D. Student

Ruben Parra
Professor, Dept. of Chemistry, DePaul University, Chicago, IL

Ab inito Studies of Hydrogen Bonding Complexes.
Nan Shao
Ph.D. Student

Nan Shao
Lecturer & Postdoc at University of Nebraska-Omaha

 My research is focused on the computer simulations of clusters, such as carbon, gold and zintl clusters. Semi-empirical density-functional based tight-binding method (DFTB) and empirical potentials are combined with basin-hopping (BH) global search programs to search for the low-lying energetic structures. Subsequent geometric optimizations and property analysis are performed by ab initio and density-functional theory (DFT) calculations to determine the relative stability of various candidate clusters. For Au catalysis, the catalytical ability of gold-cage clusters for CO oxidation reaction are studied theoretically.
Jun Wang
Ph.D. Student

Jun Wang
IT Specialist and High Performance Supercomputing Specialist, Department of Chemistry and Holland Computing Center, UNL

My research mainly focuses on the study of basic thermodynamic properties (i.e. melting point and surface tension) of model materials such as LJ fluids, Stockmayer fluids, water and silicon based on classical molecular dynamics (MD) simulations.
Ph.D. Student

Soohaeng Yoo Willow
Associate Professor, Shanghai Jiaotong University, Shanghai, China

Computer Simulation of Vapor Nucleation, and Global Search of Silicon Clusters.
Ph.D. Student

Menghao Wu
Postdoctoral fellow at MIT, then now professor, Huazhong University of Science and Technology, Wuhan, China

First-principles studies of graphene nanoribbsons, half metals, and low-dimensional nanomaterials.
yu_zhaoPh.D. Student

Yu Zhao
Postdoc, University of Michigan

My research focuses on boron-nitride nanostructures and gold clusters on surfaces.
Jie-ZhongPh.D. Student

Jie Zhong
Postdoc, University of Pennsylvania

 Research interest: Water Cluster, Wettability.
dylan_drake-wilhelmM.S. Student

Dylan Drake-Wilhelm
Chemistry Instructor at Metropolitan Community College, Omaha, NE

Ab Initio studies of silicon and germanium clusters.
mark-gibsonM.S. Student

Mark Gibson
Senior Software Engineer, Forte Research, Madison, WI

Computer Simulation of Langmuir Films.
M.S. Student

Alexander J. Kim
Attorney at Law & Patent Attorney at Hamre, Schumann, Mueller & Larson, P.C., Minneapolis, MN

Computational Studies of Hydrogen Bonding Complexes.
M.S. Student

Joy Woller
Product Solutions Architect, Wolters Kluwer Law & Business

Computer Simulation of Polar Fluids.
M.S. Student

Zhanping Xu

Ph.D. Student
Dept. of Mechanical and Materials Engineering, UNL

M.S. Student

Hong Yuan
Application Development Manager,

Bank of New York-Melon, Princeton, NJ

Computer Simulation of Rare-Gas Fluids.

Pankaj Apte
Associate Professor, Dept. of Chemical Engineering, Indian Institute of Technology at Kanpur

Computer Simulation of Solid-Liquid Interfaces.

Shuang Chen
Associate Professor, Kuang Yaming Honors School, Nanjing University

Ab initio molecular dynamics simulation of thin films, water, and clusters.
Yi Gao

Yi Gao
CAS Bai-Ren (CAS 100-talent) Professor in Shanghai Institute of Applied Physics, Chinese Academy of Sciences

Ab initio studies of gold clusters, nanocatalysis, hydrogen storage materials, and carbon, boron clusters.

Guangtu Gao

Computer Simulation of Polar Fluids, Nanotribology.

Kenji Kiyohara
Research Scientist, National Institute of Advanced Industrial Science and Technology, Osaka Japan

Electric Field Effect on Properties of Polar Fluids.

Kenichiro Koga
Professor, Dept. of Chemistry, Okayama University, Okayama Japan

Computer Simulation of Confined Water, Nanoscale Ices, Density-Functional Theory of Nucleation, Tolman Length.

Hui Li
Institute-Bai-Ren (100-talent); Associate Professor (2013-2016),  Institute of Physics (Beijing), Chinese Academy of Sciences; Long-term Professor, Center for Soft Matter Science & Engineering, Beijing University of Chemical Technology

My research focuses on quantum molecular simulations of phase transition and interfacial water and ice.Dr. Hui Li received 2012 UNL Postdoc Award Honorable Mention
pengfei li

Pengfei Li

Research Assistant, Institute of Solid State Physics, Chinese Academy of Sciences,Hefei, China

The development of tight-binding potential for semiconductor element and their alloys.First principle theoretical study on the physical properties of low-dimensional condensed matter.

Ning Lu
Associate Professor, Anhui Normal University, Wuhu, China

First-principles studies of two-dimensional nanostructures and metal alloys.
 Liang Ma
Professor, School of Physics, Southeast University, Nanjing, Jiangsu
Multiple scales simulation study on growth/synthesis mechanisms and properties of graphene nanostructures.
Yong Pei

Yong Pei
Tepin Professor, Associate Dean, Xiangtan University

Ab inito studies of ligand-covered gold clusters, boron, silicon clusters, and polymers.

David Swanson
Director Holland Computing Center, UNL

Computer Simulation of Langmuir Films, Nanotribology.

(Elvis) Yuk Wai Tang
Accountant in Kinder Clinic in Hong Kong

Computer Simulation of Thermal Transport.

Vadim Warshavsky
Department of chemical engineering, University of Massachusetts at Amherst

Theoretical Studies of Polar Fluids and Ion Induced Nucleation.
Honghui WuPostdoc

Honghui Wu

Postdoc at City University of Hong Kong

Multiscale simulation of 2D materials.

Xiongjian Wu

Xiaojun Wu
CAS Bai-Ren (CAS 100-talent) Vice Chairman & Professor in Department of Materials Science and Engineering, USTC (Hefei, China)

The main purpose of my research is to theoretically study the chemical and physical properties of new materials at nano-scale, including nanotubes, nanocones, nanoscrolls, nanocages and nanoribbon. By using the well-established theoretical methods, the structural, electronic and mechanical properties of these materials, as well as their chemical reactivity are predicted. These studies are meaningful for their potential applications in electronic devices, biologic devices, and hydrogen storage.

Zuo-bin Wu
Professor in Institute of Mechanics, Chinese Academy of Sciences

Theoretical Studies of Nanotribology Problems.

Wenwu Xu

Tepin Professor in Physics, Ningbo University, Ningbo, Zhejiang Province, China

Computational Studies of Gold Nanoclusters and Nanocatalysis.
Chenhui Zhao

Wenhui Zhao
Associate Professor in Physics, Ningbo University, Ningbo, Zhejiang Province, China

 Molecular simulation of confined water

Rulong Zhou
Chairman, Professor, Department of Materials Physics, Hefei University of Technology, Hefei, China

First-principles studies of magnetic nanoclusters, cold compressed graphite, and carbon nanotube networks..
Chongqin ZhuPostdoc

Chongqin Zhu

Postdoc, University of Pennsylvania

Computational and theoretical studies of liquids at nanoscale.

Xiao-lei Zhu
Professor, Department of Chemistry, Nanjing University of Technology

Ab Initio Studies of Silicon Clusters.

visiting student

Noriyoshi Arai
Associate Professor, Keio University, Japan

Soft-matter simulations.
CaiVisiting graduate Student

Bo Cai

Postdoctoral fellow, Nanjing University of Science and Technology

Spintronic devices; electronic devices; excitonic solar cells; thermophotovoltaic cells; molecular adsorption.
hongyan guoVisiting graduate student

Hongyan Guo

Associate Professor, Anhui Normal University, Wuhu, China

First-principles studies of two-dimensional nanostructures.
Yu GuoVisiting graduate Student

Yu Guo

Postdoc, Dalian University of Technology

Computational studies on structural and electronic properties of 2D materials.

Visiting student

Masaki Hiratsuka

R&D in Toyota Inc.

Molecule simulations
yingying HuangVisiting graduate student

Yingying Huang

Lecturer, Shanghai Institute of Applied Physics

My research focuses on the unrevealed ice phases and new P-T phase diagram of water ice; and new methane hydrate phases and H-P phase diagram of methane hydrates.

Visiting student

Toshihiro Kaneko

postdoctoral fellow, Tokyo University

Water/ice phase transition in nanoscale,  molecule simulation methods.
Hao LiVisiting graduate Student

Hao Li

Postdoctoral Fellow,  Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences

Theoretical studies on the formation mechanism of aerosol new particle in the atmosphere.

LingliuVisiting graduate Student

Ling Liu

Ph.D. candidate, Beijing Institute of Technology

Theoretical studies on the new particle formation mechanism of atmospheric aerosol involving chemical reactions.

btyVisiting graduate student

Xiuling Li

Lecturer, School of Physics and Technology, Nanjing Normal University, Nanjing, China

First-principles studies of defects and one-dimensional nanowires.
Xiaoqing LiangVisiting graduate student

Xiaoqing Liang

Lecturer, Taizhou University, Zhejiang Province

First-principles studies of magnetic clusters.
VLUU L100, M100  / Samsung L100, M100Visiting graduate student

Peng Lu

 Engineer, Shanghai Aircraft Design and Research Institute

Civil aircraft design and research.

visiting student

Kentaro Nomura

 postdoctoral fellow, RIKEN, Japan

Molecular dynamics program development, water/ice transition.
dVisiting graduate student

Xiaorui Sun

Software Engineer, Beijing

First-principles studies of Ce-based alloys and phase transition of liquid metals.
Qisheng WuVisiting graduate Student
 Qisheng Wu

Research Scientist, Department of Chemistry and Chemical Biology, University of New Mexico

Computational design and first-principles calculations of new 2D materials.

Zhuhua ZhangVisiting graduate student

Zhuhua Zhang

Youth Qian-ren Professor, Institute of Nanoscience, Nanjing University of Aeronautics & Astronautics, Nanjing, China

Semi-empirical study on mechanical-electrical-magnetic coupling of the low-dimensional materials;First principle study on the physical and mechanical properties of the Low-dimensional materials and devices and related composite structures;Magnetism and spin transport of nano materials.
Yuan LiuVisiting Postdoc

Yuan Liu

Ph.D. Linköping University

Theoretical studies on porous ices, heterogeneous ice nucleation.
Visiting Graduate Student

Hao Yuan

Ph.D. Candidate, University of Science and Technology of China

Theoritical studies on low-dimensional catalysis.
Wei ZhangVisiting Postdoc

Wei Zhang

Ph.D. Beijing University of Chemical Technology

Computational Studies of Reaction Mechanism on Nanocluster catalysts.

Weiduo ZhuVisiting Postdoc

Weiduo Zhu

Postdoc, University of Science and Technology of China

My research focuses on molecular simulations of new structures and phase transitions of water.
Visiting Postdoc

Jinrong Yang

Ph.D. Shanghai Institute of Applied Physics, Chinese Academy of Sciences

Theoretical studies of water molecules interaction with nanoclusters.

 Minggang Ju
Ph.D. University of Science and Technology of China
Ab initio studies of energy materials and excited state of optical materials.