Current group members and visitors

photo of Hadi Abroshan

Hadi Abroshan

Solvation of nanoclusters in ionic liquids. Interfacial properties of ionic liquid mixtures at metal organic frameworks.

photo of Andrew DeYoung

Andrew DeYoung

Molecular Dynamics study of supercapacitors and pseudocapacitors based on ionic liquids and organic electrolytes.

photo of Nilesh Dhumal

Nilesh Dhumal

Ab initio study of ion pair interactions. QM/MM study of ionic liquids in homogeneous and heterogeneous environments.

photo of Hyunjin Kim

Hyunjin Kim

Computer simulation study of kidney stone formation and multi-domain proteins. Solubility study of nanoparticles in ionic liquids and organic solvents.

photo of Jiannan Liu

Jiannan Liu

Ab initio and classical MD simulation study of metal oxides in ionic liquids. Development of force fields for sulfonic ionic liquids.

photo of Jon Willcox

Jon Willcox

Computer simulations of choline-based ionic liquids.

photo of Eric Wu

Eric Wu

Joint with the Peteanu group

Spectroscopy and computer simulation study of structural and dynamic heterogeneities in ionic liquids.

photo of Fangyong Yan

Fangyong Yan

Ab initio and classical MD simulations of carbon capture in ionic liquids and organic solvents.

Former group members

photo of Caglar Celik Bayar

Caglar Celik Bayar

Reaction mechanisms of aromatic energetic materials.

photo of Youngseon Shim

Youngseon Shim

MD simulations of chemical and electrochemical processes and related relaxation dynamics in ionic liquids and supercritical water.

photo of Swati Manjari

Swati Manjari

Construction of continuum solvent theory that incorporates temperature and pressure dependence of electrostriction and its application to electron transfer reactions.

photo of Daun Jeong

Daun Jeong

Development and application of coarse-grained model descriptions to study glassy behaviors of ionic liquids via MD.

Jinsong Duan

Solvation in supercritical water and in ionic liquids.

photo of Sudha Dorairaj

Sudha Dorairaj

Theoretical model study of solvation and excited-state charge transfer in quadrupolar solvents.

photo of Chia-Ning Yang

Chia-Ning Yang

MD study of dielectric relaxation and photoabsorption of ambient and supercritical water.

photo of Jonggu Jeon

Jonggu Jeon

Development of continuum theory for quadrupolar solvents, its implementation via the self-consistent reaction field approach and applications to solvation and charge transfer reactions in solvents like benzene and supercritical CO2.

Badry Bursulaya

Development and application of quantum mechanically polarizable solvent model description to study solvation and linear and nonlinear electronic spectroscopies in water.

Yuri Dakhnovski

Proton transfer in solution.

Past visitors

Prof. Young Sik Kim

Hongik University, Seoul, Korea

Prof. Kunho Kim

Gyeongsang National University, Korea

Prof. Mikhail V. Basilevsky

Karpov Institute of Physical Chemistry, Moscow, Russia

Prof. Benedetta Mennucci

University of Pisa, Italy