All Stories

  1. Predictions for water clusters from a first-principles two- and three-body force field

    Article • The Journal of Chemical Physics, May 2014, American Institute of Physics

    Rafal Podeszwa

  2. Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory

    Article • The Journal of Chemical Physics, March 2014, American Institute of Physics

    Rafal Podeszwa

  3. Localized overlap algorithm for unexpanded dispersion energies

    Article • The Journal of Chemical Physics, March 2014, American Institute of Physics

    Rafal Podeszwa

  4. Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

    Article • Journal of Chemical Theory and Computation, May 2012, American Chemical Society (ACS)

    Rafal Podeszwa

  5. Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

    Article • The Journal of Chemical Physics, April 2012, American Institute of Physics

    Rafal Podeszwa

  6. Rovibrational and tunneling states of the benzene dimer; an ab initio study

    Article • January 2012, American Institute of Physics

    Rafal Podeszwa

  7. Interaction energies of large clusters from many-body expansion

    Article • The Journal of Chemical Physics, December 2011, American Institute of Physics

    Rafal Podeszwa

  8. A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Rafal Podeszwa

  9. Dispersion Interactions in Calculations of Properties of Energetic Materials

    Article • June 2010, Institute of Electrical & Electronics Engineers (IEEE)

    Rafal Podeszwa

  10. Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons

    Article • The Journal of Chemical Physics, January 2010, American Institute of Physics

    Rafal Podeszwa

  11. Publisher’s Note: “Ab initio potential energy surfaces for NH(Σ3−)−NH(Σ3−) with analytical long range” [J. Chem. Phys. 131, 224314 (2009)]

    Article • The Journal of Chemical Physics, January 2010, American Institute of Physics

    Rafal Podeszwa

  12. Improved interaction energy benchmarks for dimers of biological relevance

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Rafal Podeszwa

  13. Vibration–rotation-tunneling states of the benzene dimer: an ab initio study

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Rafal Podeszwa, Ad van der Avoird

  14. Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

    Article • The Journal of Physical Chemistry Letters, December 2009, American Chemical Society (ACS)

    Rafal Podeszwa

  15. Dispersionless Density Functional Theory

    Article • Physical Review Letters, December 2009, American Physical Society (APS)

    Rafal Podeszwa

  16. Ab initio potential energy surfaces for NH(Σ3−)–NH(Σ3−) with analytical long range

    Article • The Journal of Chemical Physics, December 2009, American Institute of Physics

    Rafal Podeszwa

  17. Predictions of Properties of Energetic Materials from First Principles

    Article • June 2009, Institute of Electrical & Electronics Engineers (IEEE)

    Rafal Podeszwa

  18. Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Rafal Podeszwa

  19. Predicting Structure of Molecular Crystals from First Principles

    Article • Physical Review Letters, September 2008, American Physical Society (APS)

    Rafal Podeszwa

  20. Comment on “Beyond the Benzene Dimer: An Investigation of the Additivity of π−π Interactions”

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Rafal Podeszwa

  21. Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

    Article • The Journal of Chemical Physics, August 2008, American Institute of Physics

    Rafal Podeszwa

  22. Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Rafal Podeszwa

  23. Crystal Structures from Nonempirical Force Fields

    Article • January 2008, Institute of Electrical & Electronics Engineers (IEEE)

    Rafal Podeszwa

  24. Interactions in Diatomic Dimers Involving Closed-Shell Metals

    Article • The Journal of Physical Chemistry A, November 2007, American Chemical Society (ACS)

    Rafal Podeszwa

  25. Electrostatic interaction energies with overlap effects from a localized approach

    Article • Chemical Physics Letters, September 2007, Elsevier

    Rafal Podeszwa

  26. Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers

    Article • The Journal of Chemical Physics, May 2007, American Institute of Physics

    Rafal Podeszwa

  27. Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Rafal Podeszwa

  28. Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Rafal Podeszwa

  29. Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn−Sham Description of Monomers

    Article • Journal of Chemical Theory and Computation, February 2006, American Chemical Society (ACS)

    Rafal Podeszwa

  30. Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

    Article • The Journal of Chemical Physics, December 2005, American Institute of Physics

    Rafal Podeszwa

  31. Efficient calculation of coupled Kohn–Sham dynamic susceptibility functions and dispersion energies with density fitting

    Article • Chemical Physics Letters, October 2005, Elsevier

    Rafal Podeszwa

  32. Accurate interaction energies for argon, krypton, and benzene dimers from perturbation theory based on the Kohn–Sham model

    Article • Chemical Physics Letters, September 2005, Elsevier

    Rafal Podeszwa

  33. Second-order electronic correlation effects in a one-dimensional metal

    Article • Physical Review B, May 2005, American Physical Society (APS)

    Rafal Podeszwa

  34. Coupled-cluster singles and doubles for extended systems

    Article • The Journal of Chemical Physics, February 2004, American Institute of Physics

    Rafal Podeszwa

  35. Multiple solutions of coupled-cluster doubles equations for the Pariser?Parr?Pople model of benzene

    Article • Theoretical Chemistry Accounts, July 2003, Springer Science + Business Media

    Rafal Podeszwa

  36. Multiple solutions of coupled-cluster equations for PPP model of [10]annulene

    Article • Chemical Physics Letters, December 2002, Elsevier

    Rafal Podeszwa

  37. Electronic correlation in cyclic polyenes. Behavior of approximate coupled-pair theories for large rings

    Article • Chemical Physics Letters, October 2002, Elsevier

    Rafal Podeszwa

  38. Electronic correlation in cyclic polyenes. Performance of coupled-cluster methods with higher excitations

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    Rafal Podeszwa