The University of Queensland

Bond fission and non-radiative decay in iridium(III) complexes

Zhou, Xiuwen, Burn, Paul L. and Powell, Benjamin J. (2016) Bond fission and non-radiative decay in iridium(III) complexes. Inorganic Chemistry, 55 11: 5266-5273. doi:10.1021/acs.inorgchem.6b00219

Frozen-density embedding strategy for multilevel simulations of electronic structure

Wesolowski, Tomasz A., Shedge, Sapana and Zhou, Xiuwen (2015) Frozen-density embedding strategy for multilevel simulations of electronic structure. Chemical Reviews, 115 12: 5891-5928. doi:10.1021/cr500502v

Spectral tuning of rhodopsin and visual cone pigments

Zhou, Xiuwen, Sundholm, Dage, Wesolowski, Tomasz A. and Kaila, Ville R. I. (2014) Spectral tuning of rhodopsin and visual cone pigments. Journal of the American Chemical Society, 136 7: 2723-2726. doi:10.1021/ja411864m

First-principles simulation of the absorption bands of fluorenone in zeolite L

Zhou, Xiuwen, Wesolowski, Tomasz A., Tabacchi, Gloria, Fois, Ettore, Calzaferri, Gion and Devaux, Andre (2013) First-principles simulation of the absorption bands of fluorenone in zeolite L. Physical Chemistry Chemical Physics, 15 1: 159-167. doi:10.1039/c2cp42750h

Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case

Zhou, Xiuwen, Kaminski, Jakub W. and Wesolowski, Tomasz A. (2011) Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case. Physical Chemistry Chemical Physics, 13 22: 10565-10576. doi:10.1039/c0cp02874f

Nonradiative decay and stability of N-heterocyclic carbene iridium(III) complexes

Zhou, Xiuwen and Powell, Benjamin J. (2018) Nonradiative decay and stability of N-heterocyclic carbene iridium(III) complexes. Inorganic Chemistry, 57 15: 8881-8889. doi:10.1021/acs.inorgchem.8b00800

Correction to bond fission and non-radiative decay in iridium(III) complexes

Zhou, Xiuwen, Burn, Paul L and Powell, Benjamin J (2017) Correction to bond fission and non-radiative decay in iridium(III) complexes. Inorganic Chemistry, 56 13: 7574. doi:10.1021/acs.inorgchem.7b01260

Effect of n-propyl substituents on the emission properties of blue phosphorescent iridium(iii) complexes

Zhou, Xiuwen, Burn, Paul L. and Powell, Benjamin J. (2017) Effect of n-propyl substituents on the emission properties of blue phosphorescent iridium(iii) complexes. Journal of Chemical Physics, 146 17: 174305-1-174305-6. doi:10.1063/1.4981797

Aggregates of diketopyrrolopyrrole dimers in solution

Wawrzinek, Robert, Zhou, Xiuwen, Ullah, Mujeeb, Namdas, Ebinazar B. and Lo, Shih-Chun (2017) Aggregates of diketopyrrolopyrrole dimers in solution. Dyes and Pigments, 136 678-685. doi:10.1016/j.dyepig.2016.08.064

Bond fission and non-radiative decay in iridium(III) complexes

Zhou, Xiuwen, Burn, Paul L. and Powell, Benjamin J. (2016) Bond fission and non-radiative decay in iridium(III) complexes. Inorganic Chemistry, 55 11: 5266-5273. doi:10.1021/acs.inorgchem.6b00219

Frozen-density embedding strategy for multilevel simulations of electronic structure

Wesolowski, Tomasz A., Shedge, Sapana and Zhou, Xiuwen (2015) Frozen-density embedding strategy for multilevel simulations of electronic structure. Chemical Reviews, 115 12: 5891-5928. doi:10.1021/cr500502v

Non-uniform continuum model for solvated species based on Frozen-Density Embedding Theory: The study case of solvatochromism of coumarin 153

Shedge, Sapana V., Zhou, Xiuwen and Wesolowski, Tomasz A. (2014) Non-uniform continuum model for solvated species based on Frozen-Density Embedding Theory: The study case of solvatochromism of coumarin 153. Chimia, 68 9: 609-614. doi:10.2533/chimia.2014.609

Spectral tuning of rhodopsin and visual cone pigments

Zhou, Xiuwen, Sundholm, Dage, Wesolowski, Tomasz A. and Kaila, Ville R. I. (2014) Spectral tuning of rhodopsin and visual cone pigments. Journal of the American Chemical Society, 136 7: 2723-2726. doi:10.1021/ja411864m

How to choose the frozen density in frozen-density embedding theory-based numerical simulations of local excitations?

Humbert-Droz, Marie, Zhou, Xiuwen, Shedge, Sapana V. and Wesolowski, Tomasz A. (2014) How to choose the frozen density in frozen-density embedding theory-based numerical simulations of local excitations?. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 133 1: . doi:10.1007/s00214-013-1405-1

First-principles simulation of the absorption bands of fluorenone in zeolite L

Zhou, Xiuwen, Wesolowski, Tomasz A., Tabacchi, Gloria, Fois, Ettore, Calzaferri, Gion and Devaux, Andre (2013) First-principles simulation of the absorption bands of fluorenone in zeolite L. Physical Chemistry Chemical Physics, 15 1: 159-167. doi:10.1039/c2cp42750h

Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case

Zhou, Xiuwen, Kaminski, Jakub W. and Wesolowski, Tomasz A. (2011) Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case. Physical Chemistry Chemical Physics, 13 22: 10565-10576. doi:10.1039/c0cp02874f

First-principles study of LiBaF3 crystals containing interstitial fluoride

Qiao, Hailing, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Zhou, Xiuwen (2010) First-principles study of LiBaF3 crystals containing interstitial fluoride. Current Applied Physics, 10 5: 1286-1289. doi:10.1016/j.cap.2010.02.057

First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

Cheng, Fang, Liu, Tingyu, Zhang, Qiren, Qiao, Hailin and Zhou, Xiuwen (2010) First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy. Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms, 268 15: 2403-2407. doi:10.1016/j.nimb.2010.03.008

Study on the electronic structures and the optical properties of the Mg-doped LiBaF3 crystal

Qiao, Hailing, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Zhou, Xiuwen (2010) Study on the electronic structures and the optical properties of the Mg-doped LiBaF3 crystal. Physica B: Condensed Matter, 405 7: 1759-1762. doi:10.1016/j.physb.2010.01.035

First-principles study on the F-type color centers in LiBaF3 crystals

Qiao, Hailing, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Zhou, Xiuwen (2010) First-principles study on the F-type color centers in LiBaF3 crystals. Physica B: Condensed Matter, 405 3: 932-935. doi:10.1016/j.physb.2009.10.018

Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles

Zhou, Xiuwen, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Qiao, Hailing (2010) Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles. Solid State Communications, 150 1-2: 5-8. doi:10.1016/j.ssc.2009.10.019

First-principles study of cadmium vacancy in CdWO4 crystal

Zhou, Xiuwen, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Qiao, Hailing (2009) First-principles study of cadmium vacancy in CdWO4 crystal. Solid State Sciences, 11 12: 2071-2074. doi:10.1016/j.solidstatesciences.2009.09.006

Study of the electronic structures of oxygen doped in LiBaF3 crystal

Qiao, Hailing, Liu, Tingyu, Zhang, Qiren, Cheng, Fan and Zhou, Xiuwen (2009) Study of the electronic structures of oxygen doped in LiBaF3 crystal. Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms, 267 15: 2467-2470. doi:10.1016/j.nimb.2009.05.072