Caltech Members of the MSC
The [Boss]
[Directors]
[Grad Students]
[Undergrads]
[Postdocs]
[Research staff]
[Visitors]
[MSC staff]
[Former Group Members]
Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics
Director of the Materials and Process Simulation Center
Dr. Goddards CV
- e-mail: wag at wag.caltech.edu
- Phone: (626) 395-2731
- Mario Blanco, PhD Chemistry
- Focus
- thermodynamics
- polymer
- molecular mixtures
- solvation
- scale inhibitors
- Contact Info
- e-mail: mario at wag.caltech.edu
- Phone: (626) 395-2754
Director, Molecular Environmental Technology (MET)
- Mamadou Diallo, PhD Environmental Engineering
(Also, Adjunct Assistant Professor
Departments of Civil Engineering and Chemistry
Howard University, Washington DC, 20059)
- Focus
- Computational Environmental Chemistry
- Supramolecular Environmental Chemistry
- Computer Assisted Structure Elucidation
- Molecular Interfacial Phenomena
- Environmental Nanotechnology
- Contact Info
- e-mail: diallo at wag.caltech.edu
- Phone: (202) 806 4797
- Fax: (202) 806 5271
Director, Biomacromolecular Simulations
- Ravinder Abrol, PhD (Chemistry)
- Focus
- Ab initio structure prediction of G-protein coupled receptors
- GPCR agonist/antagonist design for selective binding
- Relative binding free energies from docking and dynamics simulations
- Long time-scale dynamics of apo and ligand-bound GPCRs in explicit lipids
- Development of flexible docking methods
- Contact Info
- e-mail: abrol at wag.caltech.edu
- Phone: (626) 395-8143
Director, Biomacromolecular Modeling
- Soo-Kyung Kim, PhD (Chemistry)
- Focus
- GPCR modeling
- Docking study of GPCR agonists and antagonists
- GPCR drug discovery and development
- Contact Info
- e-mail: skkim at wag.caltech.edu
- Phone: (626) 395-8149
Director, Fuel Cell Research and Technology
- Boris Merinov, PhD (Physics)
- Focus
- structure-property relationships
- solid electrolytes
- multiscale modeling of fuel cell materials and processes
- electrode-electrolyte interfaces
- Contact Info
- e-mail: merinov at wag.caltech.edu
- Phone: (626) 395-2440
Director, Materials at Extreme Conditions
- Sergey Zybin, PhD, Physics
- Focus
- Energetic Materials
- MD simulation of shock and detonation phenomena
- Materials at extreme conditions
- Contact Info
- e-mail: zybin at wag.caltech.edu
- Phone: 626-395-8143
Director, Computational Materials Design Facility Algorithms
- Yi Liu, PhD, (Materials Science and Engineering)
- Focus
- Development of Theory, Methodology and Algorithm
- First-principles methods
- Classical force fields
- Molecular dynamics
- Monte Carlo
- High performance parallel computing
- Modeling and Simulations
- Nanomaterials
- Metal and alloy
- Oxides
- Clusters
- Contact Info
- e-mail: yi at wag.caltech.edu
- Phone: (626) 395-8137
Director, Multiscale Modeling and Simulation
- Andres Jaramillo-Botero, Ph.D. (Industrial Engineering)
- Focus
- First principles based Multiscale Simulations
- Constrained Molecular Dynamics (rigid-body MD)
- Massively Parallel Computations in Molecular Simulations
- Nanoscale Science and Engineering:
- Kinodynamics design of systems and devices,
- Transport (electronic and thermal) and mechanical properties
- Molecular nanometer scale guided positional control
- Contact Info
- e-mail: ajaramil at caltech.edu
- Phone: (626) 395-3591
Director, Biotech and Functional Material
- Youyong Li, PhD Chemistry
- Focus
- GPCR modeling and drug design
- Computational modelling of polymer / dendrimer materials
- Computational modelling of drug delivery systems
- Contact Info
- e-mail: youyong at wag.caltech.edu
- Phone: 626 395 2440
Director, Nanomaterials Technology
- Diego Benitez, PhD Chemistry
- Focus
- Functional nanomaterials
- Mechanostereochemistry
- Molecular electronics
- Homogeneous catalysis
- Contact Info
- e-mail: diego at caltech.edu
- Phone: (626) 840-9600
- Yongchun Tang, PhD (Chemistry)
- Contact Info
- e-mail: tang at peer.caltech.edu
- Phone: (626) 858-5077
Director, Computational Infrastructure
- Darryl Willick, M.Sc. (Computational Science)
- Contact Info
- e-mail: dlw at wag.caltech.edu
- Phone: (626) 395-2719
- Frank D. Ducheneaux, Chemistry
- Focus
- Contact Info
- e-mail: frankd at wag.caltech.edu
- Phone: 626 395-2689
- Daniel Fisher, Chemistry
- Focus
- Development of Quantum Monte Carlo and Density Functional Methods
- Contact Info
- e-mail: fisher at wag.caltech.edu
- Phone: 626-395-2689
- Spencer E. Hall, Chemistry
- Focus
- development of transmembrane (TM) structure prediction methods
- automation and GUI development for TM structure predictions methods
- Contact Info
- e-mail: sehall at wag.caltech.edu
- Phone: 626 395-8151
- Si-ping Han, Material Science
- Focus
- Nanotech: nanotubes
- ReaxFF reaction pathways
- Contact Info
- e-mail: si-ping at wag.caltech.edu
- Phone: 626-395-2689 or 714-261-0008
- Jiyoung Heo, Chemistry
- Focus
- Structure and function prediction of GPCR & its experimental validation
- Contact Info
- e-mail: jyheo at wag.caltech.edu
- Phone: 626 395 2843
- Peter Kekenes-Huskey, Chemistry
- Focus
- Algorithms for Molecular Mechanics
- Applications in MM
- Contact Info
- e-mail: huskeypm at wag.caltech.edu
- Phone: 626 395 2843
- Jason M. Keith, Chemistry
- Focus
- Inorganic catalysis (QM modeling of organometallic reactions)
- Contact Info
- e-mail: jkeith at wag.caltech.edu
- Phone: 626 395 8140
- John A. Keith, Chemistry
- Focus
- QM modeling of organometallic reactions
- Solvation methods
- Contact Info
- e-mail: johnk at wag.caltech.edu
- Phone: 626 395-2843
- Rachel Niemer, Chemistry
- Focus
- Contact Info
- e-mail: rniemer at wag.caltech.edu
- Phone: 626 395-2724
- 626 676-2680
- Huazhang Shen, Biology.
- Focus
- Structural modeling of serotonin receptors and its molecular docking studies.
- Method development on structural modeling of GPCRs.
- Contact Info
- e-mail: hzshen at wag.caltech.edu
- Phone: 626 395-2844.
- Santiago Solares, Chemical Engineering
- Focus
- AFM simulations
- Nanosysystems
- Si surface reconstructions
- Contact Info
- e-mail: santiago at caltech.edu
- Phone: 626 395-2843
- Julius Su, Chemistry
- Focus
- Proton transfer dynamics
- Linear scaling DFT
- Contact Info
- e-mail: jsu at caltech.edu
- Phone: 626 -395-2843
- Ismet Caglar Tanrikulu, Biochemistry
- Focus
- Modelling of amino-acyl tRNA synthetases and their design for
binding to unnatural amino acids.
- Contact Info
- e-mail: caglar at wag.caltech.edu
- Phone: 626 395-2689
- Chinghang (Candy )Tong, Environmental Science and Engineering
- Focus
- Contact Info
- e-mail: chtong at its.caltech.edu
- Phone: 626 395-2843
- Peng Xu, Materials Sicence
- Focus
- Thermodynamics and kinectics properties from MD simulation
- Contact Info
- e-mail: peng at wag.caltech.edu
- Phone: 626 395-8145
- Guoyun Zhang, Materials Science
- Focus
- MD simulation of metallic amorphous alloy
- Contact Info
- e-mail:zhgyun at wag.caltech.edu
- Phone:626 396-2689
- Qingsong Zhang, Materials Science
- Focus
- Multiscale Modeling of Ferroelectrics
- Contact Info
- e-mail: qsz at wag.caltech.edu
- Phone: 626 395-8142
- Peter Freddolino
- Focus
- GPCR Structure and Function Prediction
- Development of Protein-Ligand Docking Algorithms
- Contact Info
- e-mail: petefred at wag.caltech.edu
- phone: 626 396-1558
- Ekaterina Tkatchouk, PhD, Materials Science and Engineering
- Focus
- CH activation
- Gold catalysis
- Ruthenium olefin metathesis
- Mechanically Interlocked molecular systems
- Contact Info
- e-mail: ekat at wag.caltech.edu
- Bartosz Trzaskowski, PhD, Chemistry
- Focus
- QM and MD simulations of biosystems
- Ab initio structure prediction of G-protein coupled receptors
- GPCR agonist/antagonist design for selective binding
- Contact Info
- e-mail: trzask at wag.caltech.edu
- Phone: 626 395-2440
- Sang Soo Han, PhD, Materials Science and Engineering
- Focus
- Hydrogen Storage
- Fuel Cell
- Contact Info
- e-mail: caltechhan at wag.caltech.edu
- Phone: 626 395 8141
- Smith Nielsen, PhD, Chemical Engineering
- Focus
- Contact Info
- e-mail: smith at wag.caltech.edu
- Phone: 626-395-8140
- Fangqiang Zhu, PhD, Physics
- Focus
- Contact Info
- e-mail: fzhu at wag.caltech.edu
- Phone: 626 395-2440
- Kimberly Chenoweth, PhD, Chemistry
- Focus
- Development of reactive force fields (ReaxFF)
- Contact Info
- e-mail: kcheno at wag.caltech.edu
- Phone: 626 395-2689
- Shiang-Tai Lin, PhD, Chemistry
- Focus
- Free energy calculations from MD
- Ab initio solvation calculations
- Stability of macromolecules
- Contact Info
- e-mail: stlin at wag.caltech.edu
- Phone: 626 395-8150
- Qing Zhang, PhD, Materials Science
- Focus
- MD simulation of interface, friction and wear
- MD simulation of metallic amorphous alloy
- Contact Info
- e-mail: qzhang at wag.caltech.edu
- Phone: 626 395-8138
- Sungu Hwang, PhD, Chemistry
- Focus
- QM calculation on organometallic reactions
- QM calculation on reactions on solid surfaces
- MD simulation on organics in solution
- Contact Info
- e-mail: sungu at wag.caltech.edu
- Phone: 626 395-8149
Yun Hee Jang,
PhD, Chemistry
Focus
- QM/MD on surface phenomena
Contact Info
- e-mail: jang at wag.caltech.edu
- Phone: 626 395-2722
- FAX: 626 585-0918 (MSC)
Jamil Tahir-Kheli, PhD (Physics)
Focus
- Ab-initio electronic structure code development
- Current-Voltage determination for nanoscale devices
- High Temperature Superconductivity
Contact Info
- e-mail: jamil at wag.caltech.edu
- Phone: (626) 395-8148
Valeria Molinero, PhD, Chemistry
Focus
- supercooled liquids
- water dynamics in materials
- fuel cell membranes
- coarse grain modeling
- carbohydrates
Contact Info
- e-mail: vale at wag.caltech.edu
- Phone: 626 395-2724
- Henry Levenson, M.D.
- Focus
- Structure and function prediction of GPCR & its experimental validation
- Neurology, pain management and Neurorehabilitation and relationship to Nanotechnology.
- Affiliations:
- Pasadena Rehabilitation Institute, Pasadena, CA
- Rancho Los Amigos Medical Center, Dept. of Neurology, Downey CA
- Contact Info
- e-mail: hpkl at wag.caltech.edu
- Phone: 626 318-1808, Rancho: 562 401-7675, PRI: 626 403-6200
- Masayasu Miyata, PhD, Applied Physics
- Focus
- First Principle simulation(MD, Electronic structure)
- Si based Semiconductor Physics(MOS devices)
- Contact Info
- e-mail: miyata at wag.caltech.edu
- Phone: 626 395-8144
- Yoshi Kimura, Corporate Collaborator, Nippon Steel
- Focus
- Metals and Metal Alloys
- Simulations and Modeling
- Contact Info
- e-mail: yoshi at wag.caltech.edu
- Phone: (626) 395-2722
- Shirley Feng
- Administrative Assistant
The former group members list has been moved here
This Page Last Modified: $Date: 2009/11/12 01:11:30 $ by $Author: dlw $
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