Postdoctoral Research Associates


Dr. Binit Lukose

Post-Doc, Jacobs University Bremen, Germany 2012-2013
Ph.D. Physics, Jacobs University Bremen, Germany 2012
M.Sc. Applied Physics, Mahatma Gandhi University, India 2005
B.Sc. Physics, Mahatma Gandhi University, India 2003

Research Interest: Stability and charge transfer of chalcogenide nanocrystals separated by unconventional ligands.
Modeling of silicon dopant activation and diffusion control in InGaAs.


Yaset “Ace” Acevedo

Graduate Research Associates


Brian Koo

Arkema (present)
Ph.D. Chemical Engineering; Minor in Materials Science and Engineering, Cornell University 2015
M.S. Chemical Engineering; Minor in Materials Science and Engineering, Cornell University 2012
B.S. Chemical Engineering and Mathematics, Rutgers University 2009

Research Interest: I explore the structure, nucleation, and filling of a class of semiconducting covalent organic frameworks (COFs) using computational techniques such as molecular dynamics and density functional theory. Specifically, I study fullerene diffusion in 2D stacked COFs to further the design of ordered heterojunction all-organic solar cells using steered molecular dynamics and kinetic monte carlo techniques. I also study the nucleation and growth of boronate-ester linked COFs in solution by applying free energy methods and hybrid quantum mechanical and molecular mechanical techniques.


Alexandra Raymunt

Intel Corporation (present)
Ph.D. Chemical Engineering; Minor in Applied Physics, Cornell University 2014
M.S. Chemical Engineering; Minor in Applied Physics, Cornell University 2012
B.S. Chemical Engineering, University of Connecticut 2009
B.A. German Studies, University of Connecticut 2009

Research Interest: We have modeled low dielectric constant organosilicate glass materials using computational techniques designed to understand the relationships between the material’s structure, porosity, dielectric constant, and mechanical strength. We began by establishing a structure for these amorphous porous SiCOH-type materials that has the appropriate atomic composition, bonding distribution, pore size distribution, and bulk properties to match an experimental film. This allowed us to simulate the thermal annealing of this material and show how the structure evolves with increasing temperatures to eventually result in a point of pore collapse and higher dielectric constants. We are now taking the first steps towards the de novo design of completely different classes of materials that have intrinsically lower dielectric constants and improved mechanical strength.

Masters Research Associates


Santoshkalyan “Santosh” Chakravarthy

B.S. Chemical Engineering, National Institute of Techology, India 2010

Research Interest: Simulations of planar, charge-conducting molecules as spacers in lead chalcogenide quantum dots


Cheng-Wei Lee

Ph.D Materials Science and Engineering, University of Illinois, Urbana-Champaign 2014
M.S. Materials Science and Engineering, Cornell University 2014
B.S. Materials Science and Engineering, National Taiwan University 2011

Research Interest: I am interested in the behavior of Si dopants in InGaAs, both kinetics and thermodynamics. InGaAs is one of the promising candidates for the channel material of CMOS. Getting high enough dopant activation level is essential for Si-InGaAs system to be the final winner.
To study this behavior, I use both semi-empirical and ab initio methods. I parameterize the Si-X (X=Ga, In, As) Tersoff model for further study of Kinetics. I use DFT code (Quantum Espresso) to study the defect formation energy of Si in InGaAs and the ground state properties of Si-X compound.


Kristina Lenn

M.S. Chemical Engineering, Cornell University 2014
B.S. Chemical Engineering Honors, Minor in Chemistry, Wayne State University 2011

Research Interest: We are collaborating with the Bao group at Stanford, who has developed a technique called solution shearing for decreasing the pi-orbital overlap and thereby enhancing the charge transport, specifically for an organic material 6,13-TIPS pentacene. We are looking at the energy profile of this material and how varying the unit cell parameters, changing the solvent size, and subjecting the unit cell to shear will affect the energy; in addition, we are studying how deviations of the acene, silylethynyl, and methyl angles from equilibrium overlap with the energy profile and the different polymorph configurations.


Varun Subramaniam


Haoqi “Yolanda” Xu

M.Eng. Chemical Engineering, Cornell University 2014
B.S. Chemistry, Fudan University, China 2013

Research Interest: cHBC crystal structure prediction, which includes stability comparison of different simulated structures and the structure predictions with Monte Carlo algorithm.

Undergraduate Researchers


Jovana Andrejevic


Huang-Ta Chen


Warren Crowell


James Raiford


Shirong Wu

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