Former Group Members:

Adri van Duin, PhD (Chemistry)
Jose L. Mendoza-Cortes, PhD, MatSci
Current Affiliation
Contact Info
Jonas Oxgaard, PhD (Chemistry)
Seung Soon Jang, PhD, Materials Science and Engineering
Wei-Qiao Deng, PhD, Chemistry
Current Affiliation
Contact Info
Nagarajan Vaidehi, PhD (Chemistry)
Current Affiliation
Contact Info
Markus J. Buehler, PhD (Materials Science)
Current Affiliation
Contact Info

Haibin Su, PhD, Theoretic Materials Science^M
Focus
Contact Info

Sam Cheung, Chemistry
Focus
Contact Info
Shantanu Sharma, PhD Chemistry (2005)
Current Affiliation
    Contact Info
    • e-mail: ssharma at wag.caltech.edu
Tahir Cagin, PhD Physics
Current Affiliation
  • Texas A&M
Contact Info
  • e-mail: tahir at wag.caltech.edu

Wely Floriano, PhD, Chemistry
Current Affiliation
  • Lakehead University

Yong-Hoon Kim, PhD, Physics
Contact Info

Timo Jacob, PhD, Physics
Current Affiliation
Contact Info

Yashar Kalani, Chemistry/Biology
Current affiliation
Contact Info

Robert A. DiStasio Jr., Chemistry
Current affiliation
  • Berkely Graduate School
    Contact Info
    • e-mail: distasio at wag.caltech.edu
    Peter Meulbroek, PhD
    Current affiliation
  • Yahoo/Overture
    Contact Info
  • e-mail: meulbroek at wag.caltech.edu
    Ioana Cozmuta, PhD
    Current affiliation
  • Eloret Corp., NASA-AMES Research Center
    Contact Info
  • e-mail: ioana at wag.caltech.edu

    Rick P. Muller, PhD
    Current affiliation
  • Sandia National Laboratories
    Contact Info
  • e-mail: rpm at wag.caltech.edu, rmuller@sandia.gov

    Alejandro Strachan, PhD
    Current affiliation
  • Los Alamos National Laboratories
    Contact Info
  • e-mail: strachan at wag.caltech.edu

    Youliang Wang, PhD (Chemistry)
    Focus
    • 1. Surface science and catalysis.
    • 2. Electronic structure and reaction mechanism.
    Contact Info
    • e-mail: wangy at wag.caltech.edu

    Yanhua Zhou
    Focus
    • FF calculations
    • high pressure phase transitions
    • molecular dynamics in geophysics
    Contact Info
    • e-mail: yanhua at wag.caltech.edu
    Peter-Paul Knops-Gerrits
    Contact Info
    • e-mail: ppkg at wag.caltech.edu

    Daniel T. Mainz, PhD (Chemistry)
    Focus
    • structures and dynamics of self-assembled macromolecules (dendrimers)
    • Poisson-Boltzmann representations of solvents in MD simulations
    • ab initio and pseudospectral methodology
    • automated force field parameterization from ab initio data
    Contact Info
    • e-mail: mainz at wag.caltech.edu

    Francesco Faglioni, Chemistry
    Focus
    • VPO catalyzed reactions
    Contact Info
    • e-mail: cecco at wag.caltech.edu

    Jianwe Che
    Focus
    Contact Info
    • e-mail: jiche at wag.caltech.edu

    Ersan Demiralp, Applied Physics
    Focus
    • organic superconductors
    • inorganic glasses
    • Oxide Force Fields
    • Zeolites, Minerals
    Contact Info
    • e-mail: erd at wag.caltech.edu

    Ryan Martin
    Assistant System Administrator/Programmer

    Jeremy Kua, Chemistry
    Focus
    • Quantum simulation of surfaces
    Contact Info

    Hao Li
    Contact Info
    • e-mail: hli at wag.caltech.edu

    Yue Qi, Materials Science
    Focus
    • Metals and Alloys
    • Transport Properties
    • Phase Transformations
    Contact Info
    • e-mail: yqi at wag.caltech.edu

    Lu Sun, Materials Science
    Focus
    • Materials Science
    Contact Info
    • e-mail: lsun at wag.caltech.edu

    Guofeng Wang
    Focus:  Dendrimers
    • Stimuli-responsive macromolecule
    • Self-assembled dendrimer
    • Modeling using CCBB
    Contact Info
    • e-mail: gfwang at wag.caltech.edu

    Derek Debe, Chemistry (also with Prof. Sunney Chan)
    Focus
    • Protein Folding Theory
    • De novo tertiary structure prediction
    • Applications of Direct Monte Carlo (DMC) methods
    Contact Info

    Matt Carlson, Chemistry
    Focus
    • tertiary structure
    • prediction of proteins
    Contact Info
    • e-mail: mjc at wag.caltech.edu

    James E. Kendall, BS (Biology)
    MSC Assistant System Manager & 3-d Graphics Specialist
    Focus
  • Modeling of DNA Supercoiling
  • Visualization of Atomic and Molecular Wavefunctions
  • Scientific and Artistic Animation
  • Assorted System Administration
    Contact Info

    Ken Brameld, Chemistry (also with Prof. Dervan)
    Focus
    • protein/DNA interactions
    • perturbation MD theory
    Contact Info
    • e-mail: bram at wag.caltech.edu

    Michael Belmares, Chemistry (also with Prof. Kornfield)
    Focus
    • polymer FF
    • polymer blends
    • liquid crystal polymers
    Contact Info
    • e-mail: mpb at wag.caltech.edu

    Ruth Ann Bertsch, Chemistry (also with Prof. Chan)
    Focus
    • the process of protein folding
    Contact Info

    Erik P. Bierwagen, Chemistry (also with Prof. Bercaw)
    Focus
    • Ziegler-Natta catalysis
    • GVB theory
    • organometallic chemistry
    Contact Info
    • e-mail: epb at wag.caltech.edu

    Xiaojie Chen,, PhD (Physics)
    Research Staff
    Focus
    • semiconductor surfaces and interfaces
    • thin film growth
    • ab initio and semi-empirical molecular dynamics
    • density functional theory
    • structural phase transitions
    Contact Info
    • e-mail: xec at wag.caltech.edu

    Guanghua Gao, Applied Physics
    Focus
    • FF for polymers
    • MD simulations
    Contact Info
    • e-mail: gao at wag.caltech.edu

    Jim J. Gerdy, Chemistry
    Focus
    • new force fields
    • first principles vdW parameters
    • surface adsorbed monolayers
    Contact Info
    • e-mail: jjg at wag.caltech.edu

    Jin Song Hu, Applied Physics
    Focus
    • II-VI, III-V semiconductors (FF)
    • semiconductor superlattices
    • growth HgCdTe
    Contact Info
    • e-mail: jinsong at wag.caltech.edu

    Xinlei Hua, Applied Physics
    Focus
    • high Tc superconductors (FF)
    Contact Info
    • e-mail: xlh at wag.caltech.edu

    Mihail Iotov, Physics
    Focus
    • Diffusion in Polymers
    • Chemistry Applicatoins on Parallel Computers
    Contact Info

    Shaoyi Jiang
    Focus
    Contact Info
    • e-mail: jiang at wag.caltech.edu
    • Phone: (913) 532-4317

    Mo Li
    Focus
    • Molecular Dynamics
    Contact Info
    • e-mail: mli at wag.caltech.edu

    Chris Kankel
    Contact Info
    • e-mail: kankel at wag.caltech.edu

    Daqi Lu, Applied Physics
    Focus
    • optical properties
    • organic molecules and polymers
    Contact Info
    • e-mail: dxl at wag.caltech.edu

    Sue Melnik
    Focus
    • Semiconductor Surface Chemistry
    Contact Info
    • e-mail: msm at wag.caltech.edu

    Abner Mintz, Chemistry
    Focus
    • CdTe/HgTe surfaces
    Contact Info
    • e-mail: ajm at wag.caltech.edu

    Charles B. Musgrave
    Focus
    • semiconductors (FF)
    • ceramics (FF)
    • silicon surfaces
    • diamond growth
    • nanotechnology
    • fullerene nanotubes
    Contact Info
    • e-mail: cbm at wag.caltech.edu

    Jason K. Perry, PhD (Chemistry)
    Focus
    • ab initio quantum chemistry
    • catalysis
    Contact Info
    • e-mail: jkp at wag.caltech.edu

    Sunder Ramachandran, PhD (Chemical Engineering)
    Focus
    • polymer
    • molecular mixtures
    • solvation
    • scale inhibitors
    Contact Info
    • e-mail: sunder at wag.caltech.edu

    Ben Ramirez, Chemistry (also with Prof. Gray)
    Focus
    • protein design
    • enzymatic reactions
    • electron transfer
    Contact Info
    • e-mail: ber at wag.caltech.edu

    Toshi Takeuchi, Chemistry (also with Prof. Gray and Meade)
    Focus
    • electronic spectra of metalloporphyrins
    • macrocyclic cobalt drugs
    Contact Info
    • e-mail: tt at wag.caltech.edu

    Bao-Ling Tsai, Chemistry
    Focus
    • FF of silicon oxycarbides
    • Monte Carlo algorithms
    • amorphous and glass structures
    • thermochemistry CdTe, HgTe
    Contact Info
    • e-mail: blt at wag.caltech.edu
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