János G. Ángyán

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http://www.lcm3b.uhp-nancy.fr/emqc/People/angyan/

Articles in Scholarly Journals [Incomplete List]

  1. Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects
    Journal of Catalysis, vol. 250, no. 1, pp. 171–183, 2007
  2. Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations
    Journal of Chemical Theory and Computation, vol. 3, no. 6, pp. 1901–1913, 2007
  3. Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field
    Journal of Chemical Theory and Computation, vol. 3, no. 6, pp. 1914–1926, 2007
  4. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: The case of rare gas complexes
    The Journal of Chemical Physics, vol. 126, no. 4, p. 044103, 2007
  5. On the exchange-hole model of London dispersion forces
    The Journal of Chemical Physics, vol. 127, no. 2, p. 024108, 2007
  6. Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids
    The Journal of Chemical Physics, vol. 127, no. 5, p. 054101, 2007
  7. Screened hybrid density functionals applied to solids
    The Journal of Chemical Physics, vol. 124, no. 15, p. 154709, 2006
  8. Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]
    The Journal of Chemical Physics, vol. 125, no. 24, p. 249901, 2006
  9. Spherical harmonic expansion of short-range screened Coulomb interactions
    Journal of Physics A: Mathematical and General, vol. 39, no. 27, pp. 8613–8630, 2006
  10. Continuing challenges in the parametrization of intermolecular force fields. Towards an accurate description of electrostatic and induction terms
    New Journal of Chemistry, vol. 29, no. 3, p. 411, 2005
  11. Geometry optimization of periodic systems using internal coordinates
    The Journal of Chemical Physics, vol. 122, no. 12, p. 124508, 2005
  12. Hybrid functional with separated range
    Chemical Physics Letters, vol. 415, no. 1-3, pp. 100–105, 2005
  13. Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections
    Chemical Physics Letters, vol. 416, no. 4-6, pp. 370–375, 2005
  14. OPEP: A tool for the optimal partitioning of electric properties
    Journal of Computational Chemistry, vol. 24, no. 8, pp. 997–1008, 2003
  15. Theoretical CD spectrum calculations of the crown-ether aralkyl-ammonium salt complex
    Chirality, vol. 14, no. 5, pp. 377–385, 2002
  16. Approximate electrostatic interaction operator for QM/MM calculations
    Chemical Physics Letters, vol. 356, no. 3-4, pp. 331–339, 2002
  17. Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models
    Chemical Physics Letters, vol. 338, no. 2-3, pp. 180–188, 2001
  18. Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method
    Journal of Computational Chemistry, vol. 22, no. 14, pp. 1679–1690, 2001
  19. Circular dichroism of host-guest complexes of achiral pyridino- and phenazino-18-crown-6 ligands with the enantiomers of chiral aralkyl ammonium salts
    Chirality, vol. 13, no. 2, pp. 109–117, 2001
  20. Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond
    The Journal of Chemical Physics, vol. 114, no. 18, p. 7951, 2001
  21. An efficient method for the coordinate transformation problem of massively three-dimensional networks
    The Journal of Chemical Physics, vol. 114, no. 22, p. 9747, 2001
  22. Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization
    The Journal of Chemical Physics, vol. 113, no. 14, p. 5598, 2000
  23. Distributed polarizabilities derived from induction energies: A finite perturbation approach
    The Journal of Chemical Physics, vol. 112, no. 6, p. 2709, 2000
  24. Distributed first and second order hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals
    The Journal of Chemical Physics, vol. 112, no. 14, p. 6161, 2000
  25. Chemical building blocks in quantum chemical calculations. Perspective on "The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices"
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 103, no. 3-4, pp. 238–241, 2000
  26. Crystal and electronic structure of two polymorphic modifications of famotidine. An experimental and theoretical study
    Journal of Molecular Structure: THEOCHEM, vol. 503, no. 1-2, pp. 73–79, 2000
  27. Correlation of bond orders and softnesses
    Journal of Molecular Structure: THEOCHEM, vol. 501-502, no. 1-2, pp. 379–388, 2000
  28. The Journal of Physical Chemistry A, vol. 104, no. 44, pp. 9953–9963, 2000
  29. Covalent bond orders and atomic valences from correlated wavefunctions
    Chemical Physics Letters, vol. 299, no. 1, pp. 1–8, 1999
  30. Colour Polymorphism of a Bis(quinoxaline) Compound
    European Journal of Organic Chemistry, vol. 1999, no. 9, pp. 2119–2125, 1999
  31. Journal of Physics: Condensed Matter, vol. 11, no. 19, pp. 3833–3874, 1999
  32. Statistical analysis of distributed multipoles derived from molecular electrostatic potentials
    Molecular Physics, vol. 94, no. 6, pp. 881–895, 1998
  33. The Journal of Physical Chemistry B, vol. 102, no. 29, pp. 5573–5580, 1998
  34. The Journal of Physical Chemistry B, vol. 102, no. 38, pp. 7307–7310, 1998
  35. Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals
    Journal of Computational Chemistry, vol. 19, no. 1, pp. 38–50, 1998
  36. The origin of the problems with the PM3 core repulsion function
    Journal of Molecular Structure: THEOCHEM, vol. 393, no. 1-3, pp. 31–38, 1997
  37. The Journal of Physical Chemistry B, vol. 101, no. 50, pp. 10910–10917, 1997
  38. Intermolecular interaction energies by topologically partitioned electric properties II. Dispersion energies in one-centre and multicentre multipole expansions
    Molecular Physics, vol. 91, no. 1, pp. 145–160, 1997
  39. Transferability of topologically partitioned polarizabilities: the case of n-alkanes
    Molecular Physics, vol. 89, no. 2, pp. 595–605, 1996
  40. Intermolecular interaction energies by topologically partitioned electric properties. 1. Electrostatic and induction energies in one-centre and multicentre multipole expansions
    Molecular Physics, vol. 88, no. 1, pp. 69–92, 1996
  41. Mixed quantum?classical calculations on the water molecule in liquid phase: Influence of a polarizable environment on electronic properties
    International Journal of Quantum Chemistry, vol. 58, no. 3, pp. 251–265, 1996
  42. OSIPE — a tool for scientific programming in FORTRAN
    Computer Physics Communications, vol. 81, no. 3, pp. 293–317, 1994
  43. Journal of Physical Chemistry, vol. 98, no. 5, pp. 1518–1518, 1994
  44. Journal of Physical Chemistry, vol. 98, no. 20, pp. 5244–5248, 1994
  45. Journal of Physical Chemistry, vol. 97, no. 25, pp. 6628–6636, 1993
  46. Journal of Physical Chemistry, vol. 97, no. 38, pp. 9788–9796, 1993
  47. Journal of Physical Chemistry, vol. 97, no. 38, pp. 9797–9807, 1993
  48. Journal of Physical Chemistry, vol. 97, no. 39, pp. 10011–10020, 1993
  49. Common theoretical framework for quantum chemical solvent effect theories
    Journal of Mathematical Chemistry, vol. 10, no. 1, pp. 93–137, 1992
  50. Journal of the American Chemical Society, vol. 113, no. 16, pp. 6256–6265, 1991
  51. Normalization corrections to perturbation theory for the time-independent nonlinear Schrödinger equation
    Physical Review A, vol. 44, no. 3, pp. 2188–2191, 1991
  52. Calculations on electrostatic properties of HY zeolite
    Journal of the Chemical Society, Faraday Transactions, vol. 86, no. 20, p. 3461, 1990
  53. Journal of the American Chemical Society, vol. 109, no. 8, pp. 2237–2245, 1987
  54. Journal of the American Chemical Society, vol. 108, no. 6, pp. 1275–1281, 1986
  55. Journal of Physical Chemistry, vol. 90, no. 24, pp. 6420–6424, 1986
  56. Synthesis of Vinca alkaloids and related compounds. Part 18. Stereochemical investigations on some intermediates leading to (+)-vincamine
    Journal of the Chemical Society, Perkin Transactions 2, no. 10, p. 1629, 1984
  57. Comparison of protein electrostatic potential along the catalytic triad of serine proteinases
    Journal of Theoretical Biology, vol. 103, no. 3, pp. 349–356, 1983
  58. Bond orbital approach for optical rotatory strength calculations
    Theoretica Chimica Acta, vol. 63, no. 1, pp. 43–54, 1983
  59. Effect of hydration on the FH... NH3 proton transfer reaction: Comparison of some quantum chemical approximations
    Theoretica Chimica Acta, vol. 64, no. 1, pp. 27–30, 1983