Publications  I (2001---)

  1. XY Cao, WH Fang, M Dolg, Basics of Relativistic Quantum Chemistry, Beijing: Science Press, 2013.06
  1. M Dolg, XY Cao, Relativistic Pseudopotentials: Their Development and Scope of Applications, Chem Rev. 2012, 112: 403-480.
  2. Cao XY, Dolg M, Pseudopotentials and modelpotentials, In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol 1 , Issue 2, 2011, 200-210, John Wiley & Sons, Ltd. 
  3. Xiaoyan Cao, Michael Dolg, Relativistic pseudopotentials, in: Relativistic methods for chemists, Ed. by M. Barysz, and Y. Ishikawa, Springer UK, 2010, pp:215-270. 
  4. M. Dolg, X. Cao, Lanthanides and actinides: Computational methods, in: Computational inorganic and bioinorganic chemistry. Ed. by Edward I. Solomon, R. Bruce King and Robert A. Scott, John Wiley & Sons, Ltd, ISBN-13978-0470699973.
  5. Xiaoyan Cao, Michael Dolg, Relativistic energy-consistent ab-initio pseudopotentials as tools for quantum chemical investigations of actinide systems, Coordination Chemistry Reviews, 2006,250(7-8):900-910.
  6. Michael Dolg, Xiaoyan Cao, The Relativistic Energy-Consistent ab initio Pseudopotential Approach and Its Application to Lanthanide and Actinide Compounds. In: recent advances in computational chemistry, vol,5. Recent advances in relativistic molecular theory. Ed. by Kimihiko Hirao and Yasuyuki Ishikawa, ISBN 981-238-709-9, World Scientific Publishing,2004.   
  1.  Xiaoyan Cao, Michael Dolg, Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials, J. Chem. Phys., 2001, 115(16):7348-7355 PS file
  2.  Xiaoyan Cao, Michael Dolg, Basis sets limit extrapolation of ACPF and CCSD(T) results for the third and fourth lanthanide ionization potentials, Chem. Phys. Lett., 2001, 349:489-495 PS file
  3. Xiaoyan Cao, Michael Dolg, Segmented contraction scheme for small core lanthanide pseudopotential basis sets, THEOCHEM, 2002, 581:139-147 PS file
  4. Xiaoyan Cao, Wenjian Liu,  Michael Dolg, Molecular structure of diatomic lanthanide compounds, Scinece in China (B), 2002, 45:91 doc file
  5. Xiaoyan Cao, Michael Dolg, Pseudopotential study of lanthanum and lutetium dimers, Theoretical Chemistry Accounts, 2002, 108:143. doc file
  6. Xiaoyan Cao, Michael Dolg, Theoretical prediction of the second to fourth actinide ionization potentials, Molecular Physics, 2003,101(7):961-969 PDF file
  7. Xiaoyan Cao, Michael Dolg, Hermann Stoll Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials, J. Chem. Phys., 2003, 118:487
  8. Xiaoyan Cao, Michael Dolg  Electronic structure of lanthanide dimers, Molecular Physics, 2003, 101(13):1967-1976 PDF file
  9. Xiaoyan Cao, Michael Dolg  Density functional studies on Lanthanide (III) Texaphyrins (Ln-Tex2+, Ln=La, Gd, Lu). Structure, stability and electronic excitation spectrum, Molecular Physics,  2003, 101(15):2427-2435PDF file
  10. Xiaoyan Cao, New basis sets for lanthanide and actinide energy-consistent small-core pseudopotentials, J. Chinese Chemical Society, 2003, 50(3B) 665-676 doc file
  11. Xiaoyan Cao, Michael Dolg Segmented contraction scheme for small-core actinide pseudopotential basis sets, THEOCHEM, 2004, 673(1-3) 203-209 ps file
  12. Xiaoyan Cao, Michael Dolg, Electron affinity of Ce and electronic states of Ce-, Physical Review A,  2004,69,042508 doc file
  13. Xiaoyan Cao, Ab initio studies on the electronic structure of FeOH Chem. Phys., 2005,311, 203-208 doc file
  14. Xiaoyan Cao, Michael Dolg, Pseudopotential  studies on the electronic structure of lanthanum monohalides, J.  Theoretical & Computational Chemistry,2005, 4:583-592 Sp. Iss. SI doc file
  15. Xiaoyan Cao, Quansong Li, Anna Moritz, Zhizhong Xie, Michael Dolg, Xuebo Chen, Weihai Fang, Density functional studies of actinide(III) motexafins (An-Motex2+, An=Ac, Cm,Lr). Structure, stability and comparison with lanthanide(III) motexafins, Inorganic Chemistry, 2006,45(8):3444-3451.
  16. J. Wiebke, A. Moritz, X. Cao, M. Dolg, Approaching actinide(+III) hydration from first principles, PCCP, 2007,9, 459-465.
  17. Anna Moritz, Xiaoyan Cao, Michael Dolg, Quasirelativistic energy-consistent 5f-in-core paeudopotentials for trivalent actinide elements, Theor Chem Acc, 2007,117:473-481.
  18. Anna Moritz, Xiaoyan Cao, Michael Dolg,Quasirelativistic energy-consistent 5f-in-core paeudopotentials for divalent and tetravalent actinide elements, Theoretical Chemistry Accounts,2007,118(5-6):845-854. 
  19. Xiaoyan Cao, Anna Moritz, Michael Dolg, All-electron Douglas-Kroll-Hess and pseudopotential study on the low-lying states of uranium hydride UH, Chem. phys., 343(2008)250-257.
  20. Michael Dolg, Xiaoyan Cao, Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride, J.  Phy. Chem. A,2009,113(45): 12573-12581.
  21. Weigand A, Cao XY, Vallet V, et al. Multiconfiguration Dirac-Hartree-Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin-Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+ and U5+, J.  Phy. Chem. A,2009,113(43): 11509-11516.   
  22. Weigand A, Cao XY, Yang J, Dolg M Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides TCA, 2010 126:117-127 First-Principles Study of the Separation of Am-III/Cm-III from Eu-III with Cyanex301, Inorganic Chemistry, 2010, 49(22), 10307-10315.
  23. Ciupka J, Cao XY, Wiebke J, Dolg M , Computational study of lanthanide(III) hydration , PCCP, 2010,12, 13215-13223
  24. X. Cao, H. Daniel, J. Ciupka, M. Dolg, First-Principles study of the separation of Am(III)/Cm(III) from Eu(III) with Cyanex301, Inorganic Chemistry,2010, 49(22), 10307-10315.
  25. J Lachner, M Christl, C Vockenhuber,  HA Synal, XY Cao-Dolg, ,M Dolg, Existence of triply charged actinide-hydride molecules, Phys Rev. A 2012, 85:022717
  26. T Hangele, M Dolg, M Hanrath, XY Cao, P Schwerdtfeger, Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects, J Chem. Phys., 2012, 136(21): 214105.
  27. G. Cui, X. Cao, W. Fang, M. Dolg, W. Thiel, Photoinduced Au-Au Chemical Bonding in Dicyanoaurate Oligomers, Angew. Chem. 2013, 52(39), 10281-5.
  28. M Dolg, X. Cao, and J. Ciupka, Misleading evidence for covalent bonding from EuIIIX and AmIIIX density functional theory bond lengths,
    J. Electron Spectrosc. Relat. Phenom. 2013, in press

Publications II (1996-2000, I was  in China)

  1. Cao XY, Wu W, Wang D, Ge MF, Wang DX, HeI photoelectron spectroscopic study on the electronic structure of the derivatives of 1,2,5-thiadiazole, ACTA PHYSICO-CHIMICA SINICA, 2000, 16(6):491-495
  2. Cao XY, Hong GY, Wang DX, Li LM, XU GX, Density functional theory (DFT) studies on the ground state of NO3 ((2) A'(z)) radical and the first triplet state of NO3+ cation, CHINESE J. Chem., 2000, 18(3):267-270
  3. Xiaoyan Cao, Ximei Qian, Chunhua Qiao, Dianxun Wang,  A kinetic study of the isomerization reaction from SSF2 to FSSF by using the HeI photoelectron spectroscopic method, Chem. Phys. Lett., 1999, 299:322
  4. Li Zhonghe, Xu hong, Cao Xiaoyan, Theoretical study on dynamical properties for reaction path in internal coordinate, Science in china (Chinese B), 1999, 29(5):390
  5. Zhang Yanjun, Li Zhonghe, Cao Xiaoyan, Calculation on the dynamics and vibrational state distribution of product CN for the reaction hydrocyanic acid and chlorine, ACTA Physico-Chimica Scinica, 1999, 15(1):10
  6. Xiaoyan Cao, Chunhua Qiao, Dianxun Wang, HeI photoelectron spectroscopic (PES) study of electronic structure on SSF2 snd FSSF compounds, Chem. Phys. Lett., 1998,290:405.
  7. Cao Xiaoyan, Vibrational state distribution of reaction products, QCPE Bulletin, 1998, 18(1), 1
  8. Cao Xiaoyan, Li Zonghe, Zhang Yanjun, Liu Ruozhuang, Chemistry in Hongkong, 1998,2
  9. Hong Gongyi, Cao Xiaoyan, Wang Dianxun, Li Lemin, Xu Guangxian, Density functional theory (DFT)  and ab initio investigations on the electronic and molecular structure for the Al(CH3)3 monomer and the [Al(CH3)3]2 Dimer, Chinese J. Chem., 1998,16(3):209
  10. Zheng Shijun, Wang Xiaohui, Meng Lingpeng, Cao Xiaoyan, Wang Dianxun, The study of quantum chemistry and HeI photoelectron spectroscopy (PES) on the dimeric compound of 2(5H) furanone, Science in China (B), 1997, 6:657
  11. Cao Xiaoyan, Li Zonghe, The theoretical studies of deuterium kinetic isotope effect (KIE) on H2O+Cl--HCl+OH, Chinese J. Chem. Phys., 1997, 10:364
  12. Cao Xiaoyan Li Zonghe, Liu Ruozhuang, Thheoretical studies on reaction dynamics of H2O(HOD)+Cl--HCl(DCl)+OH(OD), Acta Chimica Sinica, 1997, 55:448
  13. Li Zonghe, Cao Xiaoyan, Liu Ruozhuang, Theoretical study on vibrational state distribution of product CN for reaction HCN (004,302)+Cl -- HCl+CN, Science Bulletin (Chinese), 1996, 41:286
  14. Cao Xiaoyan, Li Zonghe, Liu Ruozhuang, Theoretical studies on state-selected reaction H2+CN(n=0,1) --H+HCN, Acta Physico-Chimica Sinica, 1996, 12:239