Xiao-Yu Kuang

Xiao-Yu Kuang

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Xiao-Yu Kuang

Xiao-Yu Kuang

Publications by authors named "Xiao-Yu Kuang"

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Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite.

J Phys Condens Matter 2019 Sep 6;31(50):505406. Epub 2019 Sep 6.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, People's Republic of China.

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http://dx.doi.org/10.1088/1361-648X/ab420dDOI Listing
September 2019

Structural Stability and Evolution of Medium-Sized Tantalum-Doped Boron Clusters: A Half-Sandwich-Structured TaB Cluster.

Inorg Chem 2018 Jan 11;57(1):343-350. Epub 2017 Dec 11.

Department of Chemistry, University of Patras , GR-26500 Patras, Greece.

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http://dx.doi.org/10.1021/acs.inorgchem.7b02585DOI Listing
January 2018

Prediction of hypervalent molecules: investigation on MC (M = Li, Na, K, Rb and Cs; n = 1-8) clusters.

Phys Chem Chem Phys 2017 Sep;19(37):25289-25297

Department of Physics, Shaanxi University of Science & Technology, Xi'an 710021, China.

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http://dx.doi.org/10.1039/c7cp03776gDOI Listing
September 2017

Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu₄M (M = Sc-Ni) Clusters.

Materials (Basel) 2017 Aug 15;10(8). Epub 2017 Aug 15.

School of Science, Xihua University, Chengdu 610039, China.

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http://dx.doi.org/10.3390/ma10080946DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5578312PMC
August 2017

Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na Cluster.

Inorg Chem 2017 Feb 20;56(3):1241-1248. Epub 2017 Jan 20.

Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh , Edinburgh EH9 3JZ, United Kingdom.

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http://dx.doi.org/10.1021/acs.inorgchem.6b02340DOI Listing
February 2017

Large polarization and dielectric response in epitaxial SrZrO3 films.

Phys Chem Chem Phys 2016 Mar;18(11):7680-7

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1039/c5cp07881dDOI Listing
March 2016

Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er(3+) centres in YVO4 and ScVO4.

Spectrochim Acta A Mol Biomol Spectrosc 2015 Nov 12;150:829-36. Epub 2015 Jun 12.

Department of Physics, Xi'an University of Architecture and Technology, Xi'an 710055, China.

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http://dx.doi.org/10.1016/j.saa.2015.06.014DOI Listing
November 2015

Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters.

Sci Rep 2015 Nov 3;5:15951. Epub 2015 Nov 3.

Department of Optoelectronic Science &Technology, College of Science, Shaanxi University of Science &Technology, Xian, 710021, China.

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http://dx.doi.org/10.1038/srep15951DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4630652PMC
November 2015

Chemisorption-induced two- to three-dimensions structural transformations in gold pentamer (CO)(n)Au5(-) (n =0-5).

J Mol Model 2014 Nov 24;20(11):2490. Epub 2014 Oct 24.

School of Physical Science and Technology, Southwest University, Chongqing, 400715, China,

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http://link.springer.com/10.1007/s00894-014-2490-3
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http://dx.doi.org/10.1007/s00894-014-2490-3DOI Listing
November 2014

Probing the structural and electronic properties of small aluminum dideuteride clusters.

J Mol Graph Model 2014 Sep 7;53:168-178. Epub 2014 Aug 7.

Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China.

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http://dx.doi.org/10.1016/j.jmgm.2014.07.016DOI Listing
September 2014

Probing the structural and electronic properties of bimetallic chromium-gold clusters CrmAun(m+n≤6): comparison with pure chromium and gold clusters.

J Mol Model 2014 Aug 1;20(8):2385. Epub 2014 Aug 1.

School of Science, Tianjin Polytechnic University, Tianjin, 300387, China,

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http://dx.doi.org/10.1007/s00894-014-2385-3DOI Listing
August 2014

Probing the geometries, relative stabilities, and electronic properties of neutral and anionic Ag(n)S(m) (n + m ≤ 7) clusters.

J Mol Model 2014 May 10;20(5):2252. Epub 2014 May 10.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.

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http://dx.doi.org/10.1007/s00894-014-2252-2DOI Listing
May 2014

Structural and relative stabilities, electronic properties, and hardness of iron tetraborides from first prinicples.

Inorg Chem 2014 Apr 7;53(7):3471-9. Epub 2014 Mar 7.

Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.

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http://dx.doi.org/10.1021/ic402913kDOI Listing
April 2014

Probing the structural, bonding, and magnetic properties of cobalt coordination complexes: co-benzene, co-pyridine, and co-pyrimidine.

J Phys Chem A 2013 Dec 20;117(48):12998-3008. Epub 2013 Nov 20.

Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China.

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http://dx.doi.org/10.1021/jp408971aDOI Listing
December 2013

Phase stability, mechanical properties, hardness, and possible reactive routing of chromium triboride from first-principle investigations.

J Chem Phys 2013 Dec;139(23):234503

Physics Department, Sichuan Normal University, Chengdu 610068, China.

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http://dx.doi.org/10.1063/1.4846855DOI Listing
December 2013

Formation and properties of iron-based magnetic superhalogens: a theoretical study.

J Chem Phys 2013 Sep;139(10):104304

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1063/1.4819912DOI Listing
September 2013

Structures, electrophilic properties, and hydrogen bonds of cytidine, uridine, and their radical anions: Microhydration effects.

J Chem Phys 2013 Jul;139(2):024305

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1063/1.4812500DOI Listing
July 2013

Evolution of structure and properties of neutral and negatively charged transition metal-coronene complexes: a comprehensive analysis.

Dalton Trans 2013 Jun 30;42(24):8644-54. Epub 2013 Apr 30.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1039/c3dt50499aDOI Listing
June 2013

Probing the structural, electronic and magnetic properties of multicenter Fe₂S₂⁰/⁻, Fe₃S₄⁰/⁻ and Fe₄S₄⁰/⁻ clusters.

J Mol Model 2013 Apr 21;19(4):1527-36. Epub 2012 Dec 21.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1007/s00894-012-1714-7DOI Listing
April 2013

Studies of EPR spectra and defect structure for Er³⁺ ions in BaF₂ and SrF₂ crystals.

Spectrochim Acta A Mol Biomol Spectrosc 2013 Feb 1;102:169-74. Epub 2012 Nov 1.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1016/j.saa.2012.10.045DOI Listing
February 2013

Probing the structural and electronic properties of aluminum-sulfur AlnSm (2≤n+m≤6) clusters and their oxides.

J Mol Model 2013 Jan 8;19(1):263-74. Epub 2012 Aug 8.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.

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http://dx.doi.org/10.1007/s00894-012-1544-7DOI Listing
January 2013

Equilibrium geometries, stabilities, and electronic properties of the cationic Au n Be + (n = 1-8) clusters: comparison with pure gold clusters.

J Mol Model 2012 Aug 14;18(8):3553-62. Epub 2012 Feb 14.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.

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http://dx.doi.org/10.1007/s00894-012-1365-8DOI Listing
August 2012

Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature.

Dalton Trans 2012 Aug 13;41(32):9781-8. Epub 2012 Jul 13.

Department of Physics, Nanyang Normal University, Nanyang 473061, China.

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http://dx.doi.org/10.1039/c2dt30254cDOI Listing
August 2012

Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study.

J Mol Model 2012 Jul 7;18(7):2993-3001. Epub 2011 Dec 7.

College of Engineering, Huaqiao University, Quanzhou 362021, China.

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http://dx.doi.org/10.1007/s00894-011-1314-yDOI Listing
July 2012

Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of Au(n)M (M = Al and Si, n = 1-9) clusters: comparison with pure gold clusters.

J Mol Model 2012 Jul 14;18(7):3061-72. Epub 2011 Dec 14.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1007/s00894-011-1317-8DOI Listing
July 2012

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca₂-doped gold clusters: comparison with pure gold clusters.

J Mol Model 2012 Apr 7;18(4):1333-43. Epub 2011 Jul 7.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1007/s00894-011-1154-9DOI Listing
April 2012

Probing the structural and electronic properties of small vanadium monoxide clusters.

Phys Chem Chem Phys 2012 Apr 8;14(15):5272-83. Epub 2012 Mar 8.

College of Engineering, Huaqiao University, Quanzhou, 362021, China.

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http://dx.doi.org/10.1039/c2cp40112fDOI Listing
April 2012

A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au(n) (n = 1-9) clusters: comparison with pure gold clusters.

J Mol Model 2012 Jan 27;18(1):329-38. Epub 2011 Apr 27.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China.

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http://dx.doi.org/10.1007/s00894-011-1073-9DOI Listing
January 2012

Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au(n) (n = 1-9) clusters: comparison with pure gold clusters.

J Mol Model 2012 Jan 27;18(1):275-83. Epub 2011 Apr 27.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China.

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http://dx.doi.org/10.1007/s00894-011-1051-2DOI Listing
January 2012

Determination of structures, stabilities, and electronic properties for bimetallic cesium-doped gold clusters: a density functional theory study.

J Phys Chem A 2011 Aug 3;115(33):9273-81. Epub 2011 Aug 3.

Department of Physics, Nanyang Normal University, Nanyang 473061, China.

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http://dx.doi.org/10.1021/jp2042153DOI Listing
August 2011

Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters.

Phys Chem Chem Phys 2011 Jun 26;13(21):10119-30. Epub 2011 Apr 26.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1039/c0cp02506bDOI Listing
June 2011

Probing the structural and magnetic properties of transition metal-benzene anion complexes.

Dalton Trans 2011 May 24;40(17):4578-89. Epub 2011 Mar 24.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.

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http://dx.doi.org/10.1039/c1dt10255aDOI Listing
May 2011

Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Au(n) (M = Ag, Cu; n = 1-10) clusters: comparison with pure gold clusters.

J Phys Chem A 2011 Feb 30;115(5):569-76. Epub 2010 Dec 30.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China.

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http://dx.doi.org/10.1021/jp108695zDOI Listing
February 2011

Geometries, stabilities, and electronic properties of small anion Mg-doped gold clusters: a density functional theory study.

J Phys Chem A 2010 Nov;114(43):11691-8

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://pubs.acs.org/doi/abs/10.1021/jp104206m
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http://dx.doi.org/10.1021/jp104206mDOI Listing
November 2010

Theoretical studies of EPR spectra and defect structure for Er3+ center in lithium niobate.

Spectrochim Acta A Mol Biomol Spectrosc 2010 Sep 24;77(1):253-7. Epub 2010 May 24.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1016/j.saa.2010.05.017DOI Listing
September 2010

Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters.

Phys Chem Chem Phys 2010 May 1;12(19):5156-65. Epub 2010 Apr 1.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1039/b923003cDOI Listing
May 2010

Structural, electronic, and magnetic properties of gold cluster anions doped with zinc: Au(n)Zn- (2 < or = n < or = 10).

J Phys Chem A 2009 Dec;113(51):14022-8

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1021/jp908084uDOI Listing
December 2009

Theoretical study on local defect structure of (FeO4)(5-) clusters in YGG and LGG crystals.

Spectrochim Acta A Mol Biomol Spectrosc 2009 Jul 21;73(2):273-6. Epub 2009 Feb 21.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1016/j.saa.2009.02.024DOI Listing
July 2009

Theoretical study of local structure for Ni2+ ions at tetragonal sites in K2ZnF4:Ni2+ system.

Spectrochim Acta A Mol Biomol Spectrosc 2008 Dec 22;71(4):1317-20. Epub 2008 Apr 22.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1016/j.saa.2008.04.002DOI Listing
December 2008

Characterization of the high-pressure structural transition and thermodynamic properties in sodium chloride: a computational investigation on the basis of the density functional theory.

J Phys Chem B 2008 Nov 15;112(44):13898-905. Epub 2008 Oct 15.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China.

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http://dx.doi.org/10.1021/jp805945vDOI Listing
November 2008

Tetragonal distortion of structural defects in Cr3+ doped in several perovskites calculated from the EPR and optical data: a complete energy matrix study.

J Phys Chem A 2008 Aug 11;112(31):7280-5. Epub 2008 Jul 11.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1021/jp801709uDOI Listing
August 2008

Local lattice structure study of the octahedral (CrO6)9- clusters for Cr3+ ion doping in a variety of oxide crystals by simulating the corresponding EPR and optical spectra.

J Phys Chem A 2008 Jan 8;112(4):737-43. Epub 2008 Jan 8.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China.

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http://dx.doi.org/10.1021/jp076256+DOI Listing
January 2008

A ULFC method for d(4)(D(2d)) ions and a study of the spin singlets contributions to zero-field splitting of Cr(2+) ions in zinc sulfide crystals.

J Phys Chem A 2007 Nov 5;111(43):11110-5. Epub 2007 Oct 5.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1021/jp075519xDOI Listing
November 2007

Theoretical study of EPR spectra for Mn2+ ion in [Mg(H2O)6]SnCl6 single crystal.

Spectrochim Acta A Mol Biomol Spectrosc 2007 Jul 4;67(3-4):890-3. Epub 2006 Dec 4.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1016/j.saa.2006.09.005DOI Listing
July 2007

Theoretical investigation of electron paramagnetic resonance spectra and local structure distortion for Mn2+ ions in CaCO3:Mn2+ system: a simple model for Mn2+ ions in a trigonal ligand field.

J Phys Chem A 2007 Apr 9;111(14):2783-9. Epub 2007 Mar 9.

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China, and International Centre for Materials Physics, Academia Sinica, Shenyang 110016, China.

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http://pubs.acs.org/doi/abs/10.1021/jp067161v
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http://dx.doi.org/10.1021/jp067161vDOI Listing
April 2007

Characterization of electronic transition energies and trigonal distortion of the (FeO6)9- coordination complex in the Al2O3:Fe3+ system: a simple method for transition-metal ions in a trigonal ligand field.

J Phys Chem A 2006 Oct;110(39):11353-8

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1021/jp062724oDOI Listing
October 2006

EPR theoretical study of local molecular structure and thermal expansion coefficient for octahedral Mn2+ centers in zinc fluosilicate.

J Phys Chem A 2006 May;110(17):5869-73

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China.

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http://dx.doi.org/10.1021/jp056901hDOI Listing
May 2006

Quantum-admixture model of high-spin <--> low-spin transition for ferrous complex molecules.

J Phys Chem A 2005 Nov;109(44):10129-37

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

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http://dx.doi.org/10.1021/jp054087sDOI Listing
November 2005