Dr. Xiaoyan Cao-Dolg

Publications I (2001---)


  1. XY Cao, WH Fang, M Dolg, Basics of Relativistic Quantum Chemistry, Beijing: Science Press, 2013.06

Review Articles

  1. X. Cao, A. Weigand, Relativistic Pseusopotentials and Their Applications
    in: Computational Methods in Lanthanide and Actinide Chemistry, Ed. By M. Dolg, Wiley, 2015:147-172
  2. M Dolg, XY Cao, Relativistic Pseudopotentials: Their Development and Scope of Applications,
    Chem Rev. 2012, 112: 403-480.
  3. 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.
  4. Xiaoyan Cao, Michael Dolg, Relativistic pseudopotentials,
    in: Relativistic methods for chemists, Ed. by M. Barysz, and Y. Ishikawa, Springer UK, 2010, pp:215-270.
  5. 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-13:978-0470699973.
  6. 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.
  7. 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.
  8. M. Dolg, X. Cao,Ab initio electronic structure calculations for actinide and trans- actinide atoms and molecules.
    in: Encyclopedia of Inorganic and Bioinorganic Chemistry, The heaviest metals: Science and Technology of the Actinides and Beyond. T. P. Hanussa, W. Evans (eds.), Wiley, Chichester (2018) DOI: 10.1002/9781119951438.eibc2540.

Research Papers

  1. Xiaoyan Cao, Michael Dolg, Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials,
    J. Chem. Phys., 2001, 115(16):7348-7355
  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
  3. Xiaoyan Cao, Michael Dolg, Segmented contraction scheme for small core lanthanide pseudopotential basis sets,
    THEOCHEM, 2002, 581:139-147
  4. Xiaoyan Cao, Wenjian Liu, Michael Dolg, Molecular structure of diatomic lanthanide compounds,
    Scinece in China (B), 2002, 45:91
  5. Xiaoyan Cao, Michael Dolg, Pseudopotential study of lanthanum and lutetium dimers,
    Theoretical Chemistry Accounts, 2002, 108:143.
  6. Xiaoyan Cao, Michael Dolg, Theoretical prediction of the second to fourth actinide ionization potentials,
    Molecular Physics, 2003,101(7):961-969
  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
  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):2427-2435
  10. Xiaoyan Cao, New basis sets for lanthanide and actinide energy-consistent small-core pseudopotentials,
    J. Chinese Chemical Society, 2003, 50(3B) 665-676
  11. Xiaoyan Cao, Michael Dolg Segmented contraction scheme for small-core actinide pseudopotential basis sets,
    THEOCHEM, 2004, 673(1-3) 203-209
  12. Xiaoyan Cao, Michael Dolg, Electron affinity of Ce and electronic states of Ce-,
    Physical Review A, 2004,69,042508
  13. Xiaoyan Cao, Ab initio studies on the electronic structure of FeOH
    Chem. Phys., 2005,311, 203-208
  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
  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
  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. 2014, 194(SI): 8-13
  29. Weigand A, Cao XY, Hangele T, Relativistic small-core for Actinum, Thorium, and Protactinium,
    J. Phys. Chem., 2014, 118(13):2519-2530
  30. X. Cao, J. Zhang, D. Weissmann, M. Dolg, X. Chen, Accurate Quantum Chemical Modelling of the Separation of Eu(3+) from Am(3+)/Cm(3+) by Liquid-liquid Extraction with Cyanex272,
    Physical Chemistry Chemical Physics, 2015, 17, 20605 - 20616
  31. H. Wang, X. Cao, X. Chen, W. Fang, M. Dolg, Regulatory Mechanism of the Enantioselective Intramolecular Enone [2+2] Photocycloaddition Reaction Mediated by a Chiral Lewis Acid Catalyst Containing Heavy Atoms,
    Angew. Chem. 2015 DOI: 10.1002/anie.201505931R2 and 10.1002/ange.201505931R2
  32. Herrmann, N ; Heinz, N ; Dolg, M ; Cao, XY, Quantum chemical study of the autoxidation of ascorbate,
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37(2):1914-1923.
  33. X. Cao, N. Heinz, J. Zhang, M. Dolg, The first water coordination sphere of lanthanide(III) motexafins (Ln-Motex(2+), Ln = La, Gd, Lu) and its effects on structures, reduction potentials and UV-vis absorption spectra. Theoretical studies
    PCCP, 2017, 19(30):20160-20171
  34. Q. Zhang, L. Wu, X. Cao, X. Chen, W. Fang, M. Dolg, Energy Resonance Crossing Controls the Photoluminescence of Europium Antenna Probes,
    Angew. Chem. 2017, 56(27):7986-7990
  35. X. Xie, P. Xiao, X. Cao, W. Fang, G. Cui, M. Dolg, Origin of Photoluminescence Enhancement of Gold-Doped Silver Nanoclusters: Importance of Relativistic Effects and Heterogeneous Gold-Silver Interaction,
    Angew. Chem. , 2018, 130, 10114-10119; Angew. Chem. Int. Ed., 2018, 57, 9965-9969.
  36. L. Wu, X. Cao, X. Chen, W. Fang, and M. Dolg, Photocatalysis for C(sp3)-H fluorination by uranyl,
    Angew. Chem. Int. Ed., 2018, 57(36): 11812-11816.
  37. X. Cao, L. Wu, J. Zhang, M. Dolg, Density functional studies of coenzyme NADPH and its oxidized form NADP+. Structures, UV-Vis Spectra, and the oxidation mechanism of NADPH, 2019,
    J. Comput. Chem. accepted

Publications II (1995-2000, I was in China)

  1. X. Cao, A. Xu, Markov models in bioinformatics,
    Supp. J. Sun-Yatsen Univ., 2000,1
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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.
  8. Cao Xiaoyan, Vibrational state distribution of reaction products,
    QCPE Bulletin, 1998, 18(1), 1
  9. Cao Xiaoyan, Li Zonghe, Zhang Yanjun, Liu Ruozhuang,
    Chemistry in Hongkong, 1998,2
  10. 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
  11. 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
  12. X. Cao, Z. Bai, D. Wang, Y. Zhang, Computer controlled He I photoelectron spectroscopy data acquisition and data process,
    Computer and Applied Chemistry, 1997, 14(2):110
  13. M. Wang, Y. Wang, X. Cao, Z. Li, A computer program for estimation of the vibrational state distribution of chemical reaction products,
    Computer and Applied Chemistry, 1997, 14,72
  14. 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
  15. 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
  16. 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
  17. 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
  18. Cao Xiaoyan, Li Zonghe, Liu Ruozhuang, Theoretical studies on D2+CN(n=0,1) -- D + DCN,
    J. Beijing Normal University (Natural Science) 1995, 31, 242.