Xin Li

Xin Li is a PhD student at Theoretical Chemistry and Biology, KTH.

Work address

Xin Li Department of Theoretical Chemistry and Biology School of Biotechnology Royal Institute of Technology (KTH) SE-10691 Stockholm Sweden Phone (work): +46 8 5537 8422 Fax : +46 8 5537 8590 Email: <lixin@theochem.kth.se>

Research topics

a)	Combined molecular dynamics and quantum chemical study of NMR parameters

b)	Density functional theory study of organic functional materials

c)	Molecular dynamics study of atmospheric droplet

Publication list

7.	Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren Atmos. Chem. Phys. 11 (2011) 519-527. DOI: 10.5194/acp-11-519-2011

6.	Modulation of Iridium(III) Phosphorescence via Photochromic Ligands: A Density Functional Theory Study X. Li, Q. Zhang, Y. Tu, H. Ågren and H. Tian Phys. Chem. Chem. Phys., 12 (2010) 13730-13736. DOI: 10.1039/c0cp00564a

5.	On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces Y. Kang, X. Li, Y. Tu, Q. Wang and H. Ågren J. Phys. Chem. C, 114 (2010) 14496-14502. DOI: 10.1021/jp1037156

4.	Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren J. Phys. Chem. Lett. 1(2010), 769-773. DOI: 10.1021/jz9004784

3.	Computer Simulations of Aqua Metal Ions for Accurate Reproduction of Hydration Free Energies and Structures X. Li, Y. Tu, H. Tian and H. Ågren J. Chem. Phys. 132(2010), 104505. DOI: 10.1063/1.3352567

2.	Paramagnetic Perturbation of the 19F NMR Chemical Shift in Fluorinated Cysteine by O2: A Theoretical Study X. Li, Z. Rinkevicius, Y. Tu, H. Tian and H. Ågren J. Phys. Chem. B, 113(2009), 10916-10922. DOI: 10.1021/jp902659s

1.	Nuclear Magnetic Shielding of the 113Cd(II) Ion in Aqua Solution: A Combined Molecular Dynamics/Density Functional Theory Study X. Li, Z. Rinkevicius, Y. Tu, H. Tian and H. Ågren J. Phys. Chem. B., 112(2008), 11347-11352. DOI: 10.1021/jp802238f

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