52. Lianpeng Tong, Lele Duan, Yunhua Xu, Timofei Privalov*, and Licheng Sun*, “A Small Change Makes a Big Difference: Combined Experimental and Theoretical Study on Mononuclear Ru-catalyzed Water Oxidation”, Angew. Chem. Int. Ed. 2010, in press.

Number of citations: n/a

 

51. Nyhlen, J.; Boschloo, G.; Hagfeldt, A.; Kloo L.; Privalov, T. “Regeneration of Oxidized Organic Photo - Sensitizers in Grätzel Solar Cells: Quantum - Chemical Portray of a General Mechanism”, ChemPhysChem, 2010, 11, 1858-1862.

Number of citations: n/a

 

50. Nyhlen, J.and Privalov, T. ”Hydrogenation of Carbon-Heteroatom Unsaturated Bonds: an Assessment of Density Functional Methods”, J. Mol. Catal. A: Chem. 2010, 324, 97-103.

Number of citations: n/a

 

49. Nyhlen, J.; Duan, L.; Åkermark, B.; Sun, L.; Privalov, T. ”Evolution of O2 in a Seven-Coordinate RuIV Dimer Complex with a [HOHOH]- Bridge: A Computational Study”, Angew. Chem. Int. Ed. 2010, 49, 1773 – 1777.

Number of citations: n/a

 

48. Åberg, J.; Nyhlen, J.; Martin-Matute, B.; Privalov, T.; Bäckvall, J.-E., ”CO Assistance in Ligand Exchange of a Ruthenium Racemization Catalyst: Identification of an Acyl Intermediate”, J. Am. Chem. Soc., 2009, 131, 9500 - 9501.

Number of citations: 3

 

47. Nyhlén, J; Privalov, T., “On the Possibility of Catalytic Reduction of Carbonyl Moieties with B(C6F5)3 and H2; A Computational Study”, Dalton Transactions, 2009, 5780 - 5786.

Number of citations: 1

 

46. Nyhlén, J; Privalov, T., “‘Frustration’ of Orbital Interactions in Lewis Base - Lewis Acid Adducts: a Computational Study of H2 Uptake by Phosphinoboranes R2P=BR'2”, Eur. J. Inorg. Chem, 2009, 2759 - 2764.

Number of citations: 3

 

45. Nyhlén, J; Privalov, T.; Bäckvall, J. - E., “Racemization of Alcohols Catalyzed by (η5-pentaphenylcyclopentadienyl)RuCl(CO)2 – Mechanistic Insights from Theoretical Modelling”, Chem Eur. J, 2009, 15, 5220 - 5229.

Number of citations: 5

 

44. Privalov, T. I., “The Role of Amine- B(C6F5)3 Adducts in the Catalytic Reduction of Imines with H2: A Computational Study”, Eur. J. Inorg. Chem, 2009, 2229 - 2237.

Number of citations: 7

 

43. Privalov, T.; Boschloo, G.; Hagfeldt, A.; Svensson, P. H.; Kloo L., “A Study of the Interactions Between I-/I3- Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells”, Journal of Physical Chemistry C, 2009, 113, 783–790.

Number of citations: 4

 

42. Privalov, T. I., “On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR'R'': a Computational Study”, Chemistry- A European Journal, 2009, 15, 1825-1829.

Number of citations: 9

 

41. Privalov, T. I., “Hydrogentation of imines by phosphonium borate zwitterions: a theoretical study”, Dalton Transactions, 2009, 1321-1327.

Number of citations: 9

 

40. Karlsson, E. A.; Privalov, T. I., “Oxidation of ethers, alcohols and unfunctionalized hydrocarbons by the MTO/H2O2 system: a computational study of the catalytic C-H bond activation”, Chemistry- A European Journal, 2009, 15, 1862-1869.

Number of citations: 2

 

39. Zalubovskis, R; Bouet, A; Fjellander, E.; Constant, S.; Linder, D.; Fischer, A.; Lacour, J.; Privalov, T.; Moberg, C., “Self-Adaptable Catalysts: Substrate-Dependent Ligand Configuration”, J. Am. Chem. Soc., 2008, 130, 1845-1855.

Number of citations: 10

 

38. Privalov, T.; Sun, L.; Akermark, B.; Liu, J.; Gao, Y.; Wang, M., “A Computational Study of O-O Bond Formation Catalyzed by Mono- and Bis-MnIV-Corrole Complexes”, Inorganic Chemistry, 2007, 46, 7075-7086.

Number of citations: 4

 

37. Samec, J. S. M.; Privalov, T.; Bäckvall, J. E., “DFT study of hydrogen transfer to imines from a hydroxycyclopentadienyl ruthenium hydride: theoretical  support for an innersphere reaction mechanism“, Organometallics, 2007, 26, 2840-2848.

Number of citations: 23

 

36. Samec, J. S. M., Éll, A. H.; Privalov, T.; Eriksson, L.; Bäckvall, J. E.,  Mechanististudy of

hydrogen transfer to imines from a hydroxycyclopentadienyl ruthenium hydride. Experimental

support for a stepwise mechanism involving coordination of imine to ruthenium prior to

hydrogen transfer “, J. Am. Chem. Soc.; 2006; 128, 14293 - 14305.

Number of citations: 49

 

35. Zierkiewicz, W.; Privalov, T.,  “A Computational Study of Oxidation of Ruthenium

Porphyrins via ORuIV and ORuVIO species”, Dalton Transactions, 2006, 15, 1867-1874.

Number of citations: 5

 

34. Västilä, P.; Zaitsev, A. B.; Wettergren, J.; Privalov, T.; Adolfsson, H., “The Importance of Alkali Cations in the [{RuCl2(p-cymene)}2] – Pseudo- dipeptide- Catalyzed Enantioselective Transfer Hydrogenation of Ketones”, Chemistry- A European Journal, 2006, 12, 3218-3225.

Number of citations: 23

 

33. Frölander, A.; Lutsenko,  S.; Privalov T.; Moberg, C., “Conformational Preferences and Enantiodiscrimination of Phosphino-4-(1-hydroxyalkyl)-oxazoline-metal-olefin complexes resulting from an OH-metal hydrogen bond”, J. Org. Chem., 2005, 70, 9882-9891.

Number of citations: 10

 

32. Zierkiewicz, W. and Privalov, T., “Theoretical Study of the Essential Role of DMSO as a Solvent/Ligand in the Pd(OAc)2/O2/DMSO Catalyst System for Aerobic Oxidation”, Organometallics, 2005, 24, 6019- 6028.

Number of citations: 15

 

31. Schultz, M. J.; Adler, R. S.; Zierkiewicz, W.; Privalov, T.; Sigman, M. S, “Using Mechanistic and Computational Studies to Explain Ligand Effects in the Palladium-Catalyzed Aerobic Oxidation of Alcohols”, J. Am. Chem. Soc., 2005, 127, 8499- 8507.

Number of citations: 38

 

30. Fromager, E.; Vallet, V.; Macak, P.; Privalov, T.; Schimmelpfennig, B.; Wahlgren. U, “Spin Orbit Effects in Electron Transfer in Neptunyl(VI)-Neptunyl(V) Complexes in Solution”, J. Phys. Chem. A, 2005, 109, 4957- 4960.

Number of citations: 6

 

29. Macak, P.; Fromager, E.; Privalov, T.; Schimmelpfennig, B.; Grenthe, I.; Wahlgren. U, “Electron Transfer in Neptunyl(VI)-Neptunyl(V) Complexes in Solution”, J. Phys. Chem. A, 2005, 109, 4950- 4956.

Number of citations: 9

 

28. Privalov, T.; Linde, C; Zetterberg, K.; Moberg, C., ”Theoretical Studies of the Mechanism of Aerobic Alcohol Oxidation with Palladium Catalyst Systems”, Organometallics, 2005, 24, 885- 893.

Number of citations: 30

 

27. Privalov, T.; Macak, P.; Fromager, E.; Schimmelpfennig, B.; Wahlgren, U.; Grenthe, I., “Electron transfer in the uranyl(VI)-uranyl(V) complexes in solution”, J. Am. Chem. Soc., 2004, 126, 9801- 9808.

Number of citations: 14

 

26. Vallet, V.; Privalov, T.; Wahlhren, U.; Grenthe, I., ”The mechanism of Water exchange in AmO2(H2O)52+ and the Iso-electronic  UO2(H2O)5+ and NpO2(H2O)52+ Complexes as Studied by Quantum Chemical Methods”,  J. Am. Chem. Soc., 2004, 107; 587-592.

Number of citations: 28

 

25. Paavola, S.; Zetterberg, K.; Privalov,T.; Csöregh, I.; and  Moberg,C., ” Aerobic Oxidation of 1-Phenylethanol Catalyzed by Palladaheterocycles”, Adv. Synth. Catal., 2004, 346, 237-244.

Number of citations: 30

 

24. Toraishi, T.; Privalov, T.; Schimmelpfennig, B.; Wahlgren, U.; Grenthe, I., "Mechanisms of Ligand Exchange Reactions; A Quantum Chemical Study of the Reaction UO22+(aq) + HF(aq) à UO2F+(aq)  + H+(aq)", J. Phys. Chem. A,  2003, 107,  9456- 9462.

Number of citations: 9

 

23. Schimmelpfennig, B.; Privalov, T.; Wahlgren, U.; Grenthe, I., "Ab initio studies of  Np and Pu complexes and reactions in the gas phase: structures and thermodynamics", J. Phys. Chem. A,  2003, 107,  9705-9711.

Number of citations: 9

 

22. Privalov, T.; Schimmelpfennig, B.; Wahlgren, U.; Grenthe, I., “Reduction of Uranyl(VI) by Iron(II) in Solutions: An Ab Initio Study”,  J. Phys. Chem. A., 2003, 107, 587-592.

Number of citations: 14

 

21. Privalov, T.; Gel'mukhanov, F.; Ågren, H., “X-Ray absorption and photoionization of laser excited molecules”, Journal of Electron Spectroscopy, 2003, 129, 43-54.

Number of citations: 4

 

20. Privalov, T.; Schimmelpfennig, B.; Wahlgren, U.; Grenthe, I., “Structure and Thermodynamics of Uranium(VI) Complexes in the Gas Phase: A Comparison of Experimental and ab Initio Data”,  J. Phys. Chem. A., 2002, 106, 11277- 11282.

Number of citations: 24

 

19. Privalov, T.; Shalagin A., “Description of the inner state and kinetics of Rydberg atoms based on the kinetic Boltzman equation for Rydberg electrons”, Zh. Eksp. Teor. Fiz., 2002, 94, 498-508. [Sov. Phys. JETP, Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki]

Number of citations: 0

 

18. Privalov, T.; Gel'mukhanov, F.; Ågren, H.,  “Role of relaxation and time-dependent formation of x-ray spectra”, Phys. Rev. B., 2001, 64, 165115/1- 165115/15.

Number of citations: 13

 

17. Privalov, T.; Gel'mukhanov, F.; Ågren, H., “X-ray Raman scattering from molecules and solids in the framework of the Mahan-Nozieres-De Dominicis model”, Phys. Rev. B., 2001, 64, 165116/1- 165116/16.

Number of citations: 6

 

16. Plashkevych, O.; Privalov, T.; Ågren, H.; Carravetta, V.; Ruud, K., “On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands”, Chem. Phys., 2000, 260, 11- 28.

Number of citations: 15

 

15. Salek, P.; Gel'mukhanov, F.; Privalov, T.; Ågren, H., “Doppler effect for bound nuclear motion and its manifestation in resonant photoemission of oriented systems”, Chemical Physics Letters, 2000, 328, 425-430.

Number of citations: 4

 

14. Gel'mukhanov, F.; Privalov, T.; Ågren, H., “Temperature dependence and Debye-Waller factors for resonant X-ray Raman scattering in solids”, Phys. Rev. B., 2000, 62, 13996-14005.

Number of citations: 1

 

13. Privalov, T.; Plashkevych, O.; Gel'mukhanov, F.; Ågren, H., “Continuum modeling of multi-mode vibronic excitations in near-edge X-ray absorption fine structure spectra”, J. Chem. Phys., 2000, 113,  3734- 3740.

Number of citations: 4

 

12. Privalov, T.; Shalagin A., “The exact solution of the one- and three- dimensional quantum kinetic equations with the velocity- dependent collision rates. Comparative analysis”, Phys. Rev. A, 1999, 59, 4331- 4338.

Number of citations: 8

 

11. Privalov T.; Gel'mukhanov F.; Ågren H.,  “Role of electron- phonon interaction  in resonant x-ray Raman scattering by polymers and solids”, Phys. Rev. B, 1999, 59,  9243 - 9258.

Number of citations: 6

 

10. Gel'mukhanov, F.; Salek, P.; Privalov, T.; Ågren, H., “Duration of x-ray Raman scattering”, Phys .Rev. A, 1999, 59, 380-389.

Number of citations: 35

 

9. Gel'mukhanov, F.; Privalov, T.; Ågren, H., “Soft and hard x-ray Raman scattering by oriented symmetrical molecules: selection rules, interference, and dephasing mechanisms”, J.Chem.Phys, 1998, 109, 5060 - 5069.

Number of citations: 4

 

8. Gel'mukhanov, F.; Privalov, T.; Ågren, H.,  “Collapse of vibrational structure in spectra of resonant X-ray Raman scattering”, Phys. Rev. A,  1997, 56, 256- 264.

Number of citations: 39

 

7. Gelmukhanov, F.; Privalov, T.; Ågren, H., “Restoration of selection rules in nonadiabatic resonant inelastic x-ray scattering”, Zh. Eksp. Teor. Fiz, 1997, 112, 37-49. [Sov. Phys. JETP 85, 20-26, July 1997].

Number of citations: 2

 

6. Gel'mukhanov, F.; Parkhomenko, A.; Privalov, T.; Shalagin, A., “Spectral anomalies of Light-- Induced Drift of rubidium and lithium  under monochromatic excitation”, J. Phys. B: Atom. Mol. Opt. Phys., 1997, 30, 1819-1835.

Number of citations: 6

 

5. Parkhomenko, A.; Pod'jachev, S.; Privalov, T.; Shalagin, A., “Anomalies in resonant absorption line profiles of atoms with large hyperfine splitting”, Zh. Eksp. Teor. Fiz, 1997, 111, 93- 106. [Sov. Phys. JETP, Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki]

Number of citations: 0

 

4. Gel'mukhanov, F.; Privalov, T., “Theory of dissipative solitons in the light- induced drift under conditions of nonmonochromatic excitation”, Zh. Eksp. Teor. Fiz., 1995, 108, 1925-1941. [Sov. Phys. JETP, Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki]

Number of citations: 0

 

3. Gel'mukhanov, F.; Privalov, T., “On the possibility of self-excited oscillations in gas due to light-induced drift”, Zh. Eksp. Teor. Fiz., 1995, 107, 140-152. [Sov. Phys. JETP, Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki]

Number of citations: 0

 

2. Gel'mukhanov, F., Nienhuis, G.; Privalov, T., “Oscillatory dynamics in light-- induced drift”, Phys. Rev. A, 1994, 50, 2445- 2449.

Number of citations: 2

 

1. Gel'mukhanov, F; Nienhuis, G.; Privalov, T., “Excitation of oscillations in gas by light-- induced drift”, Physics Letters A, 1994, 192, 22-26.

Number of citations: 1