Seung Soon Jang

Free energy barrier for molecular motions in bistable [2]rotaxane molecular electronic devices (2009)

Kim, Hyungjun, Jang, Seung Soon, Dichtel, William R., Heath, James R., Stoddart, J. Fraser

Donor−acceptor binding of the π-electron-poor cyclophane cyclobis(paraquat-p-phenylene) (CBPQT^(4+)) with the π-electron-rich tetrathiafulvalene (TTF) and 1,5-dioxynaphthalene (DNP) stations...

Charge Transport through Polyene Self-Assembled Monolayers from Multiscale Computer Simulations (2008)

George, Christopher, Yoshida, Hidehiro, Jang, Seung Soon, Kim, Yong-Hoon

We combine first-principles density-functional theory with matrix Green’s function calculations to predict the structures and charge transport characteristics of self-assembled monolayers (SAMs) of...

Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation (2008)

Kim, Hyungjun, Deng, Wei-Qiao, Jang, Seung Soon, Davis, Mark E., Yan, Yushan

To investigate the effect of hydration on the diffusion of sodium ions through the aluminum-doped zeolite BEA system (Si/Al = 30), we used the grand canonical Monte Carlo (GCMC) method to predict the...

Possible performance improvement in [2]catenane molecular electronic switches (2006)

Kim, Yong-Hoon, Jang, Seung Soon

Mechanically interlocked bistable supramolecular complexes are promising candidates of molecular electronics. Applying a multiscale computational approach, here we study the coherent charge transport...

Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study (2005)

Kim, Yong-Hoon, Jang, Seung Soon

We report a computational study of conformations and charge transport characteristics of biphenyldithiol (BPDT) monolayers in the (sqrt(3)×sqrt(3))R30° packing ratio sandwiched between Au(111)...

First-principles study of the switching mechanism of [2]catenane molecular electronic devices (2005)

Kim, Yong-Hoon, Jang, Seung Soon, Jang, Yun Hee

We present a first-principles study of the coherent charge transport properties of bistable [2]catenane molecular monolayers sandwiched between Au(111) electrodes. We find that conduction channels...

Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations (2003)

Jang, Seung Soon, Çağin, Tahir

We have used molecular dynamics methods to investigate the effects of cyclic chain architecture on the properties of dilute solutions. In order to include solvent effects in estimating these...