Konstantin M. Neyman

Konstantin M. Neyman is a Member of the recently created Institució Catalana de Recerca i Estudis Avançats (ICREA). He is also affiliated to Institut de Química Teòrica i Computacional (IQTC UB) and Departament de Química Física, Universitat de Barcelona (Spain), where he leads the group “Reactivity of Nanostructures” of the Computational Materials Science Laboratory. He is an Expert in theoretical and computational chemistry, received his Ph.D. degree in 1986 from the Institute of Inorganic Chemistry of the Academy of Sciences, completed his Habilitation degree in 2003 at Technische Universität München (Germany). Dr. Neyman coauthored about 110 articles in highly ranked scientific journals and 8 reviews in books. His work contributed to such areas of research as interactions at oxide and metal surfaces, nonclassical geometry of adsorption complexes, oxide and zeolite catalysts, reactions of metal complexes of biological and environmental relevance, and relativistic approaches to calculate EPR parameters. Among his current main scientific interests are first-principle theoretical/computational investigations of advanced nanostructured materials relevant to heterogeneous catalysis and of chemical reactions catalyzed by them. In these studies, he successfully employs and develops the modeling approach proposed by him and his coauthors to realistically describe catalysts using moderately large nanoparticles instead of common models relying on idealized single-crystal surfaces.

Biography Updated on 2 July 2008

Personal Home Page

http://www.icrea.es/pag.asp?id=Konstantin.Neyman

Articles in Scholarly Journals [Incomplete List]

  1. On the Mechanism of Formation of Metal Nanowires by Self-Assembly
    Angewandte Chemie International Edition, vol. 46, no. 37, pp. 7094–7097, 2007
  2. Density Functional Embedded Cluster Study of Cu4, Ag4 and Au4 Species Interacting with Oxygen Vacancies on the MgO(001) Surface
    Chemistry - A European Journal, vol. 13, no. 1, pp. 277–286, 2007
  3. On the Promoting Role of Ag in Selective Hydrogenation Reactions over Pd-Ag Bimetallic Catalysts: A Theoretical Study
    Journal of Physical Chemistry C, vol. 111, no. 18, pp. 6852–6856, 2007
  4. Understanding Ceria Nanoparticles from First-Principles Calculations
    Journal of Physical Chemistry C, vol. 111, no. 28, pp. 10142–10145, 2007
  5. A computational study of H2 dissociation on silver surfaces: The effect of oxygen in the added row structure of Ag(110)
    Physical Chemistry Chemical Physics, vol. 9, no. 10, p. 1247, 2007
  6. Adsorption and reaction of methanol on supported palladium catalysts: microscopic-level studies from ultrahigh vacuum to ambient pressure conditions
    Physical Chemistry Chemical Physics, vol. 9, no. 27, p. 3541, 2007
  7. Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition
    Physical Chemistry Chemical Physics, vol. 9, no. 27, p. 3470, 2007
  8. First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter
    Physical Review B, vol. 75, no. 3, 2007
  9. C?O bond scission of methoxide on Pd nanoparticles: A density functional study
    Physical Chemistry Chemical Physics, vol. 8, no. 20, p. 2396, 2006
  10. Density-functional model cluster studies of EPR g tensors of F[sub s][sup +] centers on the surface of MgO
    The Journal of Chemical Physics, vol. 124, no. 4, p. 044708, 2006
  11. Journal of Physical Chemistry B, vol. 110, no. 30, pp. 14890–14897, 2006
  12. Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO(001) surface: A density functional study using embedded cluster models
    Chemical Physics Letters, vol. 417, no. 4-6, pp. 515–520, 2006
  13. Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies
    Chemical Physics Letters, vol. 420, no. 1-3, pp. 60–64, 2006
  14. Adsorption and oxidation of NO on Au(111) surface: Density functional studies
    Chemical Physics Letters, vol. 422, no. 4-6, pp. 412–416, 2006
  15. Oxygen atoms on the (111) surface of coinage metals: On the chemical state of the adsorbate
    Chemical Physics Letters, vol. 429, no. 1-3, pp. 86–90, 2006
  16. Destabilization of adsorbed CO on the Pd(111) surface by subsurface carbon: Density functional studies
    Chemical Physics Letters, vol. 432, no. 1-3, pp. 184–189, 2006
  17. Electronic properties of thin Zn layers on Pd(111) during growth and alloying
    Surface Science, vol. 600, no. 1, pp. 78–94, 2006
  18. Journal of the American Chemical Society, vol. 127, no. 33, pp. 11652–11660, 2005
  19. Adsorption of dimers and trimers of Cu, Ag, and Au on regular sites and oxygen vacancies of the MgO(001) surface: a density functional study using embedded cluster models
    Applied Physics A, vol. 82, no. 1, pp. 181–189, 2005
  20. Theoretical aspects of heterogeneous catalysis: Applications of density functional methods
    Catalysis Today, vol. 105, no. 1, pp. 2–16, 2005
  21. The Journal of Physical Chemistry B, vol. 109, no. 10, pp. 4568–4574, 2005
  22. Adsorption of carbon on Pd clusters of nanometer size: A first-principles theoretical study
    The Journal of Chemical Physics, vol. 122, no. 17, p. 174705, 2005
  23. Electronic structure and screening dynamics of ethene on single-domain Si(001) from resonant inelastic x-ray scattering
    Physical Review B, vol. 69, no. 15, 2004
  24. Density functional study of Pd nanoparticles with subsurface impurities of light element atoms
    Physical Chemistry Chemical Physics, vol. 6, no. 1, p. 116, 2004
  25. Density functional study of methoxide decomposition on PdZn(100)Electronic supplementary information (ESI) available: Calculated geometries and vibrational frequencies of various adsorption complexes as well as transition states on PdZn(100). Figs. 1 and 2 in colour. See http://www.rsc.org/suppdata/cp/b4/b407688e/
    Physical Chemistry Chemical Physics, vol. 6, no. 18, p. 4499, 2004
  26. The Journal of Physical Chemistry B, vol. 108, no. 17, pp. 5424–5430, 2004
  27. Langmuir, vol. 20, no. 19, pp. 8068–8077, 2004
  28. Transition metal clusters and supported species with metal?carbon bonds from first-principles quantum chemistry
    Journal of Organometallic Chemistry, vol. 689, no. 24, pp. 4384–4394, 2004
  29. Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
    Surface Science, vol. 548, no. 1-3, pp. 291–300, 2004
  30. Adsorption of d -metal atoms on the regular MgO(001) surface: Density functional study of cluster models embedded in an elastic polarizable environment
    Applied Physics A: Materials Science & Processing, vol. 78, no. 6, pp. 823–828, 2004
  31. Pd3 and Pt3 species on the a-Al2O3(0001) surface: cluster models embedded in an elastic polarizable environment
    Chemical Physics Letters, vol. 374, no. 5-6, pp. 487–495, 2003
  32. Adsorption of Pd and Pt atoms on a-Al2O3(0 0 0 1): density functional study of cluster models embedded in an elastic polarizable environment
    Surface Science, vol. 525, no. 1-3, pp. 173–183, 2003
  33. The Journal of Physical Chemistry B, vol. 107, no. 1, pp. 255–264, 2003
  34. Electronic g values of Na+?NO and Cu+?NO complexes in zeolites: Analysis using a relativistic density functional method
    Physical Chemistry Chemical Physics, vol. 5, no. 11, pp. 2429–2434, 2003
  35. Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies
    Physical Review B, vol. 68, no. 7, 2003
  36. Metal nanoparticles as models of single crystal surfaces and supported catalysts: Density functional study of size effects for CO/Pd(111)
    The Journal of Chemical Physics, vol. 117, no. 21, p. 9887, 2002
  37. The Journal of Physical Chemistry A, vol. 106, no. 19, pp. 5022–5030, 2002
  38. Structures and properties of the hydrides of light elements
    International Journal of Quantum Chemistry, vol. 90, no. 4-5, pp. 1421–1427, 2002
  39. Density functional embedded cluster calculations on Lewis acid centers of the ?-Al2O3(0001) surface: Adsorption of a CO probe
    International Journal of Quantum Chemistry, vol. 90, no. 1, pp. 386–402, 2002
  40. Density functional model cluster study of adsorption of acetylene on magnesium oxide
    Surface Science, vol. 479, no. 1-3, pp. 169–182, 2001
  41. Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
    The Journal of Chemical Physics, vol. 115, no. 17, p. 8157, 2001
  42. The Journal of Physical Chemistry B, vol. 104, no. 48, pp. 11506–11514, 2000
  43. Langmuir, vol. 16, no. 6, pp. 2736–2743, 2000
  44. Modification of structural and chemisorption properties of small palladium clusters supported on the MgO(001) surface from density functional calculations
    Applied Catalysis A: General, vol. 191, no. 1-2, pp. 3–13, 2000
  45. Journal of the American Chemical Society, vol. 121, no. 18, pp. 4522–4523, 1999
  46. Adsorption of transition metal atoms on oxygen vacancies and regular sites of the MgO(001) surface
    Surface Science, vol. 426, no. 1, pp. 123–139, 1999
  47. Density functional study of M4 clusters (M=Cu, Ag, Ni, Pd) deposited on the regular MgO(001) surface
    Chemical Physics Letters, vol. 299, no. 6, pp. 603–612, 1999
  48. Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255]
    Chemical Physics Letters, vol. 306, no. 3-4, pp. 202–204, 1999
  49. Topics in Catalysis, vol. 9, no. 3/4, pp. 153–161, 1999
  50. Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study
    Physical Chemistry Chemical Physics, vol. 1, no. 19, pp. 4655–4661, 1999
  51. The Journal of Physical Chemistry B, vol. 103, no. 1, pp. 216–226, 1999
  52. The Journal of Physical Chemistry B, vol. 103, no. 25, pp. 5311–5319, 1999
  53. The Journal of Physical Chemistry B, vol. 103, no. 37, pp. 7920–7928, 1999
  54. Langmuir, vol. 14, no. 19, pp. 5559–5567, 1998
  55. The Journal of Physical Chemistry B, vol. 102, no. 23, pp. 4548–4555, 1998
  56. The Journal of Physical Chemistry B, vol. 101, no. 15, pp. 2786–2792, 1997
  57. The Journal of Physical Chemistry B, vol. 101, no. 45, pp. 9292–9298, 1997
  58. Adsorption of Pd atoms and Pd4 clusters on the MgO(001) surface: a density functional study
    Chemical Physics Letters, vol. 275, no. 3-4, pp. 245–252, 1997
  59. Inorganic Chemistry, vol. 36, no. 18, pp. 3947–3951, 1997
  60. Structure and vibrations of adsorption complexes NH3/Ru(001): Density functional model cluster studies
    Journal of Molecular Catalysis A: Chemical, vol. 119, no. 1-3, pp. 245–251, 1997
  61. Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials
    International Journal of Quantum Chemistry, vol. 65, no. 5, pp. 975–986, 1997
  62. A density functional study of CO adsorption on three- and five-coordinate Al in oxide systems
    Catalysis Letters, vol. 40, no. 3-4, pp. 183–188, 1996
  63. Inorganic Chemistry, vol. 35, no. 25, pp. 7370–7376, 1996
  64. Density functional and infrared spectroscopy studies of bonding and vibrations of NH species adsorbed on the Ru(001) surface: a reassignment of the bending mode band
    Surface Science, vol. 369, no. 1-3, pp. 300–312, 1996
  65. The Journal of Physical Chemistry, vol. 100, no. 9, pp. 3482–3487, 1996
  66. N2 and CO molecules as probes of zeolite acidity: an infrared spectroscopy and density functional investigation
    Catalysis Letters, vol. 31, no. 2-3, pp. 273–285, 1995
  67. Structural and vibrational properties of Ni(111)/NO adsorption complexes: a LCGTO-LDF model cluster investigation
    Surface Science, vol. 307-309, pp. 1193–1199, 1994
  68. Structural features of the NO/Ru(001) adsorption complexes: A linear combination of Gaussian-type orbitals local density functional model cluster analysis of high-resolution electron energy loss spectroscopy data
    The Journal of Chemical Physics, vol. 100, no. 3, p. 2310, 1994
  69. Bonding and vibration of CO molecules adsorbed on low-coordinated surface sites of MgO: a LCGTO-LDF cluster investigation
    Surface Science, vol. 297, no. 2, pp. 223–234, 1993
  70. Negatively charged ?3-ON species on Ag(111): a LCGTO-LDF cluster analysis of HREELS data
    Surface Science, vol. 287-288, pp. 64–68, 1993
  71. An SCF X?SW study of the electronic structure and X-ray and photoelectron spectra of Fe(II) and Fe(III) hexacyano complexes in a cluster approach
    Theoretica Chimica Acta, vol. 70, no. 6, pp. 429–441, 1986
  72. Anab initio investigation of the inner shell excited states of the molecule Cl2
    Theoretica Chimica Acta, vol. 54, no. 3, pp. 179–185, 1979