All Stories

  1. ChemInform Abstract: Chemistry of Intermolecular Frustrated Lewis Pairs in Motion: Emerging Perspectives and Prospects

    Article • ChemInform, April 2015, Wiley

    Dr Timofei Privalov

  2. Chemistry of Intermolecular Frustrated Lewis Pairs in Motion: Emerging Perspectives and Prospects

    Article • Israel Journal of Chemistry, February 2015, Wiley

    Dr Timofei Privalov

  3. Ab Initio Molecular Dynamics Study of Hydrogen Cleavage by a Lewis Base [tBu3P] and a Lewis Acid [B(C6F5)3] at the Mesoscopic Level-Dynamics in the Solute-Solvent Molecular Clusters

    Article • ChemPhysChem, August 2014, Wiley

    Dr Timofei Privalov

  4. How Frustrated Lewis Acid/Base Systems Pass through Transition-State Regions: H2Cleavage by [tBu3P/B(C6F5)3]

    Article • ChemPhysChem, August 2014, Wiley

    Dr Timofei Privalov

  5. Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO 2 Binding by Phosphorus/Boron Frustrated Lewis Pair [ t Bu 3 P/B(C 6 F 5 ) 3 ]

    Article • Inorganic Chemistry, May 2014, American Chemical Society (ACS)

    Dr Timofei Privalov

  6. Binding of CO 2 by a Mes 2 PCH 2 CH 2 B(C 6 F 5 ) 2 Species: An Involvement of the G...

    Article • Chemistry - A European Journal, November 2013, Wiley

    Dr Timofei Privalov

  7. Multiple-pathways of carbon dioxide binding by a Lewis acid [B(C6F5)3] and a lewis base [P(tBu)3]: The energy landscape perspective

    Article • International Journal of Quantum Chemistry, October 2013, Wiley

    Dr Timofei Privalov

  8. Ab initiodynamics trajectory study of the heterolytic cleavage of H2 by a Lewis acid [B(C6F5)3] and a Lewis base [P(tBu)3]

    Article • The Journal of Chemical Physics, April 2013, American Institute of Physics

    Dr Timofei Privalov

  9. A computational study of the CO dissociation in cyclopentadienyl ruthenium complexes relevant to the racemization of alcohols

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Dr Timofei Privalov

  10. Toward Controlling Water Oxidation Catalysis: Tunable Activity of Ruthenium Complexes with Axial Imidazole/DMSO Ligands

    Article • Journal of the American Chemical Society, November 2012, American Chemical Society (ACS)

    Dr Timofei Privalov

  11. Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators

    Article • Angewandte Chemie, September 2012, Wiley

    Dr Timofei Privalov

  12. Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators

    Article • Angewandte Chemie International Edition, September 2012, Wiley

    Dr Timofei Privalov

  13. A molecular ruthenium catalyst with water-oxidation activity comparable to that of photosystem II

    Article • Nature Chemistry, March 2012, Springer Science + Business Media

    Dr Timofei Privalov

  14. The OO Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway

    Article • Chemistry - A European Journal, June 2011, Wiley

    Dr Timofei Privalov

  15. Structural Modifications of Mononuclear Ruthenium Complexes:  A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

    Article • Angewandte Chemie, December 2010, Wiley

    Dr Timofei Privalov

  16. Structural Modifications of Mononuclear Ruthenium Complexes:  A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

    Article • Angewandte Chemie International Edition, December 2010, Wiley

    Dr Timofei Privalov

  17. Hydrogenation of carbon-heteroatom unsaturated bonds: An assessment of consistency of density functional methods☆

    Article • Journal of Molecular Catalysis A Chemical, June 2010, Elsevier

    Dr Timofei Privalov

  18. Regeneration of Oxidized Organic Photo-Sensitizers in Grätzel Solar Cells: Quantum-Chemical Portrait of a General Mechanism

    Article • ChemPhysChem, May 2010, Wiley

    Professor Anders Hagfeldt, Dr Timofei Privalov

  19. Evolution of O2in a Seven-Coordinate RuIVDimer Complex with a [HOHOH]−Bridge: A Computational Study

    Article • Angewandte Chemie, March 2010, Wiley

    Dr Timofei Privalov

  20. Evolution of O2in a Seven-Coordinate RuIVDimer Complex with a [HOHOH]−Bridge: A Computational Study

    Article • Angewandte Chemie International Edition, March 2010, Wiley

    Dr Timofei Privalov

  21. CO Assistance in Ligand Exchange of a Ruthenium Racemization Catalyst: Identification of an Acyl Intermediate

    Article • Journal of the American Chemical Society, July 2009, American Chemical Society (ACS)

    Dr Timofei Privalov

  22. “Frustration” of Orbital Interactions in Lewis Base/Lewis Acid Adducts: A Computational Study of H2Uptake by Phosphanylboranes R2P=BR′2

    Article • European Journal of Inorganic Chemistry, July 2009, Wiley

    Dr Timofei Privalov

  23. Racemization of Alcohols Catalyzed by [RuCl(CO)2(η5-pentaphenylcyclopentadienyl)]-Mechanistic Insights from Theoretical Modeling

    Article • Chemistry - A European Journal, May 2009, Wiley

    Dr Timofei Privalov

  24. The Role of Amine-B(C6F5)3Adducts in the Catalytic Reduction of Imines with H2: A Computational Study

    Article • European Journal of Inorganic Chemistry, May 2009, Wiley

    Dr Timofei Privalov

  25. On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR′R′′: A Computational Study

    Article • Chemistry - A European Journal, February 2009, Wiley

    Dr Timofei Privalov

  26. Oxidation of Ethers, Alcohols, and Unfunctionalized Hydrocarbons by the Methyltrioxorhenium/H2O2System: A Computational Study on Catalytic CH Bond Activation

    Article • Chemistry - A European Journal, February 2009, Wiley

    Dr Timofei Privalov

  27. A Study of the Interactions between I − /I 3 − Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells

    Article • The Journal of Physical Chemistry C, January 2009, American Chemical Society (ACS)

    Professor Anders Hagfeldt, Dr Timofei Privalov

  28. On the possibility of catalytic reduction of carbonyl moieties with tris(pentafluorophenyl)borane and H2: a computational study

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Dr Timofei Privalov

  29. Hydrogenation of imines by phosphonium borate zwitterions: a theoretical study

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Dr Timofei Privalov

  30. Self-Adaptable Catalysts:  Substrate-Dependent Ligand Configuration

    Article • Journal of the American Chemical Society, February 2008, American Chemical Society (ACS)

    Dr Timofei Privalov

  31. A Computational Study of O−O Bond Formation Catalyzed by Mono- and Bis-Mn IV −Corrole Complexes

    Article • Inorganic Chemistry, August 2007, American Chemical Society (ACS)

    Dr Timofei Privalov

  32. DFT Study of an Inner-Sphere Mechanism in the Hydrogen Transfer from a Hydroxycyclopentadienyl Ruthenium Hydride to Imines

    Article • Organometallics, May 2007, American Chemical Society (ACS)

    Dr Timofei Privalov

  33. Mechanistic Study of Hydrogen Transfer to Imines from a Hydroxycyclopentadienyl Ruthenium Hydride. Experimental Support for a Mechanism Involving Coordination of Imine to Ruthenium Prior to Hydrogen Transfer

    Article • Journal of the American Chemical Society, November 2006, American Chemical Society (ACS)

    Dr Timofei Privalov

  34. The Importance of Alkali Cations in the [{RuCl2(p-cymene)}2]–Pseudo-dipeptide-Catalyzed Enantioselective Transfer Hydrogenation of Ketones

    Article • Chemistry - A European Journal, August 2006, Wiley

    Dr Timofei Privalov

  35. The Importance of Alkali Cations in the [{RuCl2(p-cymene)}2]—Pseudo-dipeptide-Catalyzed Enantioselective Transfer Hydrogenation of Ketones.

    Article • ChemInform, August 2006, Wiley

    Dr Timofei Privalov

  36. The Importance of Alkali Cations in the [{RuCl2(p-cymene)}2]–Pseudo-dipeptide-Catalyzed Enantioselective Transfer Hydrogenation of Ketones

    Article • Chemistry - A European Journal, April 2006, Wiley

    Dr Timofei Privalov

  37. A computational study of oxidation of ruthenium porphyrins via ORuIV and ORuVIO species

    Article • Dalton Transactions, January 2006, Royal Society of Chemistry

    Dr Timofei Privalov

  38. A Theoretical Study of the Essential Role of DMSO as a Solvent/Ligand in the Pd(OAc) 2 /DMSO Catalyst System for Aerobic Oxidation

    Article • Organometallics, November 2005, American Chemical Society (ACS)

    Dr Timofei Privalov

  39. Conformational Preferences and Enantiodiscrimination of Phosphino-4-(1-hydroxyalkyl)oxazoline−Metal−Olefin Complexes Resulting from an OH−Metal Hydrogen Bond

    Article • The Journal of Organic Chemistry, November 2005, American Chemical Society (ACS)

    Dr Timofei Privalov

  40. Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution

    Article • The Journal of Physical Chemistry A, June 2005, American Chemical Society (ACS)

    Dr Timofei Privalov

  41. Spin−Orbit Effects in Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution

    Article • The Journal of Physical Chemistry A, June 2005, American Chemical Society (ACS)

    Dr Timofei Privalov

  42. Using Mechanistic and Computational Studies To Explain Ligand Effects in the Palladium-Catalyzed Aerobic Oxidation of Alcohols

    Article • Journal of the American Chemical Society, June 2005, American Chemical Society (ACS)

    Dr Timofei Privalov

  43. Theoretical Studies of the Mechanism of Aerobic Alcohol Oxidation with Palladium Catalyst Systems

    Article • Organometallics, February 2005, American Chemical Society (ACS)

    Dr Timofei Privalov

  44. Electron Transfer in Uranyl(VI)-Uranyl(V) Complexes in Solution.

    Article • ChemInform, October 2004, Wiley

    Dr Timofei Privalov

  45. The Mechanism of Water Exchange in AmO2(H2O)52+ and in the Isoelectronic UO2(H2O)5+ and NpO2(H2O)52+ Complexes as Studied by Quantum Chemical Methods.

    Article • ChemInform, September 2004, Wiley

    Dr Timofei Privalov

  46. Electron Transfer in Uranyl(VI)−Uranyl(V) Complexes in Solution

    Article • Journal of the American Chemical Society, August 2004, American Chemical Society (ACS)

    Dr Timofei Privalov

  47. The Mechanism of Water Exchange in AmO 2 (H 2 O) 5 2+ and in the Isoelectronic UO 2 (H 2 O) 5 + and NpO 2 (H 2 O) 5 2+ Complexes as Studied by Quantum Chemical Methods

    Article • Journal of the American Chemical Society, June 2004, American Chemical Society (ACS)

    Dr Timofei Privalov

  48. Aerobic Oxidation of 1-Phenylethanol Catalyzed by Palladaheterocycles

    Article • Advanced Synthesis & Catalysis, February 2004, Wiley

    Dr Timofei Privalov

  49. Ab Initio Studies of Np and Pu Complexes and Reactions in the Gas Phase:  Structures and Thermodynamics

    Article • The Journal of Physical Chemistry A, November 2003, American Chemical Society (ACS)

    Dr Timofei Privalov

  50. Mechanisms of Ligand Exchange Reactions, A Quantum Chemical Study of the Reaction UO 2 2+ (Aq) + HF(Aq) → UO 2 F + (Aq) + H + (Aq)

    Article • The Journal of Physical Chemistry A, November 2003, American Chemical Society (ACS)

    Dr Timofei Privalov

  51. Reduction of Uranyl(VI) by Iron(II) in Solutions: An ab initio Study.

    Article • ChemInform, April 2003, Wiley

    Dr Timofei Privalov

  52. X-Ray absorption and photoionization of laser excited molecules

    Article • Journal of Electron Spectroscopy and Related Phenomena, March 2003, Elsevier

    Dr Timofei Privalov

  53. Reduction of Uranyl(VI) by Iron(II) in Solutions:  An Ab Initio Study

    Article • The Journal of Physical Chemistry A, January 2003, American Chemical Society (ACS)

    Dr Timofei Privalov

  54. Structure and Thermodynamics of Uranium(VI) Complexes in the Gas Phase: A Comparison of Experimental and ab Initio Data

    Article • The Journal of Physical Chemistry A, November 2002, American Chemical Society (ACS)

    Dr Timofei Privalov

  55. Role of relaxation and time-dependent formation of x-ray spectra

    Article • October 2001, American Physical Society (APS)

    Dr Timofei Privalov

  56. X-ray Raman scattering from molecules and solids in the framework of the Mahan-Nozières-De Dominicis model

    Article • October 2001, American Physical Society (APS)

    Dr Timofei Privalov

  57. Temperature dependence and Debye-Waller factors for resonant x-ray Raman scattering in solids

    Article • December 2000, American Physical Society (APS)

    Dr Timofei Privalov

  58. On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands

    Article • Chemical Physics, October 2000, Elsevier

    Dr Timofei Privalov

  59. Doppler effect for bound nuclear motion and its manifestation in resonant photoemission of oriented systems

    Article • Chemical Physics Letters, October 2000, Elsevier

    Dr Timofei Privalov

  60. Continuum modeling of multi-mode vibronic excitations in near-edge x-ray absorption fine structure spectra

    Article • The Journal of Chemical Physics, September 2000, American Institute of Physics

    Dr Timofei Privalov

  61. Role of electron-phonon interaction in resonant x-ray Raman scattering by polymers and solids

    Article • April 1999, American Physical Society (APS)

    Dr Timofei Privalov

  62. Duration of x-ray Raman scattering

    Article • Physical Review A, January 1999, American Physical Society (APS)

    Dr Timofei Privalov

  63. Soft and hard x-ray Raman scattering by oriented symmetrical molecules: Selection rules, interference, and dephasing mechanisms

    Article • The Journal of Chemical Physics, September 1998, American Institute of Physics

    Dr Timofei Privalov

  64. Collapse of vibrational structure in spectra of resonant x-ray Raman scattering

    Article • Physical Review A, July 1997, American Physical Society (APS)

    Dr Timofei Privalov