Search for author: Y. Tu

Found: 29 entries.

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1.

Modification of the Anti-Cancer Drug Tamoxifen to Avoid CYP2D6 Polymorphism L. Gao, Y. Tu, H. Ågren and L. Eriksson Canad. J. Chem. 00, 000 (2013)

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2.

Theoretical study on key factors in DNA sequencing with graphene nanopores L.J. Liang, P. Cui, Q. Wang, T. Wu, H. Ågren and Y. Tu RSC Adv. 3, 2445 (2013)

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3.

Theoretical study revealing the promotion of light absorbing carbon particles solubilization by natural surfactants in nanosized water droplets T. Hede, C. Leck, L. Sun, Y. Tu and H. Ågren Atmospheric Science Letters 00, 000 (2013)

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4.

Characterization of Agonist Binding to His524 in the Estrogen Receptor α Ligand Binding Domain L. Gao, Y. Tu, H. Ågren and L. Eriksson J. Phys. Chem. B 416, 4823 (2012)

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5.

Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters L. Sun, X. Li, T. Hede, Y. Tu, C. Leck and H. Ågren J. Phys. Chem. B, 116(10), 3198–3204 (2012) DOI: 10.1021/jp209178s

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6.

A Molecular Dynamics Study of the Thermal Response of Crystalline Cellulose I beta Q. Zhang, V. Bulone, H. Ågren and Y. Tu CELLULOSE, 18, 207 (2011)

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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

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8.

Model HULIS compounds in nanoaerosol clusters - investigations of surface tension and aggregate formation using molecular dynamics simulations T. Hede, X. Li, C. Leck, Y. Tu and H. Ågren Atmos. Chem. Phys. 11 (2011) 6549-6557 DOI: 10.5194/acp-11-6549-2011

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9.

The adsorption of xyloglucan on cellulose: Effects of explicit water and side chain variation Q. Zhang, H. Brumer, H. Ågren and Y. Tu Carbohydrate Research 346, 2595 (2011)

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10.

Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands X. Li, B.F. Minaev, Y. Tu, H. Ågren and H. Tian Eur. J. Inorg. Chem. (2011) 2517-2524 DOI: 10.1002/ejic.201100084

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11.

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, 104505 (2010) DOI: 10.1063/1.3352567

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12.

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

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13.

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

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14.

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. 2010, 1, 769–773 DOI: 10.1021/jz9004784

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15.

Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profiles Approach Q. Zhang, Y. Tu, H. Tian, Z. He, Y. Zhao, F. Stoddart and H. Ågren J. Phys. Chem. B, 19, 6561 (2010)

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16.

Mechanical action of infrared light on atoms and molecules through a rectification of the electric force Y. Tu, V. Costa Felicíssimo, F. Fernandes Guimarães, H. Ågren and F. Gel'mukhanov Physica Scripta, \80, 055801 (2009) DOI: 10.1088/0031-8949/80/05/055801

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17.

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

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18.

A supramolecular photoswitch constructed by intermolecular hydrogen bond between BTEPy and TTF­COOH Y. Feng, Q. Zhang, W. Tan, D. Zhang, Y. Tu, H. Ågren and H. Tian Chem. Phys. Lett. 455, (2008) 256-260.

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19.

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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20.

A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method Y. Tu, L. Nilsson and A. Laaksonen LNCS, 4699, 100 (2007)

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21.

Electric Field Poled Polymeric Nonlinear Optical Systems: Molecular Dynamics Simulations of Poly(Methyl Methacrylate) Doped with Disperse Red Chromophores Y. Tu, Q. Zhang and H. Ågren J. Phys. Chem. B 111, 3591 (2007)

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22.

Molecular Dynamics Simulation of Local Field Factors Q. Zhang, Y. Tu, H. Tian and H. Ågren J. Chem. Phys., 127, 014501(2007)

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23.

Molecular Dynamics Simulations of Polycarbonate Doped with Lemke Chromophores Q. Zhang, Y. Tu, H. Tian and H. Å gren J. Phys. Chem. B, 111, 10645 (2007)

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24.

Efficient ab initio tight-binding-like method for electronic structure calculations Y. Tu, S. P. Jacobsson and A. Laaksonen Phys. Rev. B 74, 205104 (2006)

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25.

Modeling of Non-linear Optic Properties of Guest-Host Systems H. Ågren and Y. Tu Nonlinear Optics and Quantum Optics, \bf 35, No 1-3. (2006)

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26.

Molecular dynamics simulations applied to electric field induced second harmonic generation in dipolar chromophore solutions Y. Tu, Y. Luo and H. Ågren J. Phys. Chem. B \bf 110, 8971 (2006)

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27.

Can octupolar molecules be poled by an external electric field? Y. Tu, Y. Luo and H. Ågren J. Phys. Chem. B \bf 109,16730 (2005)

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28.

Modeling non-linear optical effects in guest-host systems H. Ågren, Y. Tu and Y. Luo Chin. Opt. Lett. 3, 17 (2005)

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29.

Towards Fast and Reliable Quantum Chemical Modelling of Macromolecules Y. Tu and A. Laaksonen in "New Algorithms for Macromolecular Simulation" (Springer press), pp. 315-341. (2005)

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