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Shao-Yu Lu, Ph.D

Affiliations: 
2008-2015 Chemistry Tamkang University 
 2016-2019 Chemistry University of Michigan, Ann Arbor, Ann Arbor, MI 
 2019- Chemistry University of California at Merced 
Area:
molecular dynamic, quantum chemistry
Website:
https://sites.google.com/umich.edu/shaoyulu
Google:
"Shao-Yu Lu"
Bio:

My research project focused on searching the new materials in combination with scientific programming and new numerical algorithm development. For instance, 1) successfully developed a cost effectively genetic algorithm code for predicting high-efficiency organic light emitter device (OLED) material 2) to generate the high-accuracy thermodynamic properties, such as, entropy, enthalpy, free energy and multi-dimensional anharmonic frequency calculations (full vibrational configuration interaction (Full-VCI) and vibrational perturbation theory (VPT) ). 3) heterogeneous catalytic reactions for organic molecules adsorbed on metal surface and generated their time-resolved/ temperature-dependent vibrational spectra by using ab-initio molecular dynamics (AIMD) and time-frequency analysis.

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Parents

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Jyh-Shing Lin grad student 2008-2015 Tamkang University
Christine M. Isborn post-doc 2019- UC Merced
Liang Shi post-doc 2019- UC Merced
Paul M. Zimmerman post-doc 2016-2019 University of Michigan

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Publications

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Abou Taka A, Lu SY, Gowland D, et al. (2022) Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue. Journal of Chemical Theory and Computation
Lu SY, Zuehlsdorff TJ, Hong H, et al. (2021) The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy. The Journal of Physical Chemistry. B
Zuehlsdorff TJ, Shedge SV, Lu SY, et al. (2021) Vibronic and Environmental Effects in Simulations of Optical Spectroscopy. Annual Review of Physical Chemistry
Lu SY, Mukhopadhyay S, Froese RDJ, et al. (2018) Virtual Screening of Hole Transport, Electron Transport, and HOST Layers for Effective OLED Design. Journal of Chemical Information and Modeling
Lin J, Lu S, Lee Y. (2018) Quantum computer simulation of surface chemical reactions and vibration Impact. 2018: 69-71
Lu SY, Lin JS. (2015) A nano Ag5 cluster tip probing the vertical transfer of CO(ads) adsorbed on Ag(110) with simulated inelastic electron tunneling spectroscopy Rsc Advances. 5: 64682-64688
Lu SY, Lin JS. (2014) Temperature effects on adsorption and diffusion dynamics of CH3CH2(ads) and H3C-C≡C(ads) on Ag(111) surface and their self-coupling reactions: ab initio molecular dynamics approach. The Journal of Chemical Physics. 140: 024706
Su JP, Lee YT, Lu SY, et al. (2013) Chemical mechanism of surface-enhanced Raman scattering spectrum of pyridine adsorbed on Ag cluster: ab initio molecular dynamics approach. Journal of Computational Chemistry. 34: 2806-15
Lin JS, Lu SY, Tseng PJ, et al. (2012) Temperature dependence of vibrational modes of CH3CC(ads) and I(ads) coadsorbed on Ag(111): Ab initio molecular dynamics approach. Journal of Computational Chemistry. 33: 1274-83
Lin JS, Lu S, Chou W. (2011) DFT study of self-coupling reaction of CF2(ads) coadsorbed on Cu(111) surface for forming CF2=CF2(g) Surface Science. 605: 131-137
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