Research Physical

Physical Research

The Department of Chemistry at the University of North Carolina at Chapel Hill, offers a wide range of research opportunities in theoretical and experimental physical chemistry. Our program has broadened from its traditional areas of excellence in molecular chemical physics to include research activities in biophysical and materials sciences. Experimental efforts within these areas involve development and applications of state-of-the-art instrumentations, such as high-resolution ultra-fast laser systems, molecular beam techniques, multi-dimensional spectroscopies, and near-field optics, et cetera.

In addition to traditional areas of chemical theory, recent theoretical chemistry research involves development and applications of new computational methods in quantum/statistical mechanics and polymer physics for studying novel physical phenomena in a wide range of systems from nano-materials to biological membranes. Students have access to several massively parallel high-performance computers at UNC Research Computing, one of the best university computing facilities in the country.

The University of North Carolina at Chapel Hill is also home to home to a number of theoretical/computational research groups that are interested in studying exciting problems in molecular, materials, and condensed matter sciences.

Recent Research Results

Coating small-diameter ePTFE vascular grafts with tunable poly(diol-co-citrate-co-ascorbate) elastomers to reduce neointimal hyperplasia

This work is focused on the development of poly(diol-co-citrate-co-ascorbate) (POCA) elastomers with tunable properties for coating ePTFE vascular grafts.

Dynamical transition orbitals: A particle-hole description in real-time TDDFT dynamics

We expand the concept of natural transition orbitals in the context of real-time time-dependent density functional theory (RT-TDDFT) and show its application in practical calculations.

Elucidation of Quantum-Well-Specific Carrier Mobilities in Layered Perovskites

In this Letter, we use nonlinear photocurrent spectroscopy to selectively target charge transport processes within devices based on layered perovskite quantum wells. The photocurrent induced by a pair of laser pulses is directly measured in this “action” spectroscopy to remove ambiguities in signal interpretation.

Representative Publications

Biomaterials Science.
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Coating small-diameter ePTFE vascular grafts with tunable poly(diol-co-citrate-co-ascorbate) elastomers to reduce neointimal hyperplasia Lu Yu, Emily R. Newton, David C. Gillis, Kui Sun, Brian C. Cooley, Andrew N. Keith, Sergei S. Sheiko, Nick D. Tsihlis, and Melina R. Kibbe Biomaterials Science 2021, Advance Article DOI: 10.1039/D1BM00101A

The Journal of Chemical Physics.
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Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics Ruiyi Zhou and Yosuke Kanaia The Journal of Chemical Physics 2021 154(5) DOI: 10.1063/5.0035435

The Journal of Physical Chemistry Letters.
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Elucidation of Quantum-Well-Specific Carrier Mobilities in Layered Perovskites Ninghao Zhou, Zhenyu Ouyang, Liang Yan, Meredith G. McNamee, Wei You, and Andrew M. Moran The Journal of Physical Chemistry Letters 2021 12 (4), 1116-1123 DOI: 10.1021/acs.jpclett.0c03596

Applied Physics Letters.
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Microscopic origin of inhomogeneous transport in four-terminal tellurene devices Benjamin M. Kupp, Gang Qiu, Yixiu Wang, Clayton B. Casper, Thomas M. Wallis, Joanna M. Atkin, Wenzhuo Wu, Peide D. Ye, Pavel Kabos, and Samuel Berweger Applied Physics Letters 2020 117 (25), 253102 DOI: 10.1063/5.0025955

Small.
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Electrolyte-Free Spectroscopy and Imaging of Graphite Intercalation Madeline S. Stark Judy Cheng Hailey Kim Kaci L. Kuntz Scott C. Warren Small 2020, 2004823. DOI: 10.1002/smll.202004823

Distinguishing Energy- and Charge-Transfer Processes in Layered Perovskite Quantum Wells with Two-Dimensional Action Spectroscopies.
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Zhou, N.; Ouyang, Z.; Hu, J.; Williams, O. F.; Yan, L.; You, W.; Moran, A. M. Distinguishing Energy- and Charge-Transfer Processes in Layered Perovskite Quantum Wells with Two-Dimensional Action Spectroscopies. J. Phys. Chem. Lett. 2020, 11 (12), 4570-4577. https://doi.org/10.1021/acs.jpclett.0c00844

K-Shell Core-Electron Excitations in Electronic Stopping of Protons in Water from First Principles.
Yi Yao, Dillon C. Yost, and Yosuke Kanai.
Phys. Rev. Lett. 123, 066401 – Published 5 August 2019

Nonequilibrium Thermodynamics of the Markovian Mpemba Effect and its Inverse.
Zhiyue Lu and Oren Raz.
PNAS May 16, 2017 114 (20) 5083-5088;

A Programmable Mechanical Maxwell’s Demon.
Lu, Zhiyue and Jarzynski, Christopher.
Entropy 2019, 21(1), 65

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