All Stories

  1. Kohn–Sham energy decomposition for molecules in a magnetic field

    Article • Molecular Physics, July 2018, Taylor & Francis

    Dr Alex Borgoo

  2. Revisiting the density scaling of the non-interacting kinetic energy

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Andrew Teale, Dr Alex Borgoo

  3. Density Scaling of Noninteracting Kinetic Energy Functionals

    Article • Journal of Chemical Theory and Computation, April 2013, American Chemical Society (ACS)

    Dr Alex Borgoo

  4. Negative Electron Affinities from DFT: Influence of Asymptotic Exchange-Correlation Potential and Effective Homogeneity under Density Scaling

    Article • The Journal of Physical Chemistry A, May 2012, American Chemical Society (ACS)

    Dr Alex Borgoo

  5. Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling

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

    Andrew Teale, Dr Alex Borgoo

  6. Defining statistical relative complexity measure: Application to diversity in atoms

    Article • Physics Letters A, October 2011, Elsevier

    Dr Alex Borgoo

  7. Atomic Density Functions: Atomic Physics Calculations Analyzed with Methods from Quantum Chemistry

    Article • September 2011, Springer Science + Business Media

    Dr Alex Borgoo

  8. Information carriers and (reading them through) information theory in quantum chemistry

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

    Dr Alex Borgoo

  9. Chemical Information from Information Discrimination and Relative Complexity

    Article • January 2011, Springer Science + Business Media

    Dr Alex Borgoo

  10. Multiconfiguration electron density function for the ATSP2K-package

    Article • Computer Physics Communications, February 2010, Elsevier

    Dr Alex Borgoo

  11. Alternative Kullback−Leibler Information Entropy for Enantiomers

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Dr Alex Borgoo

  12. Comparative characterization of two-electron wavefunctions using information-theory measures

    Article • Physics Letters A, August 2009, Elsevier

    Dr Alex Borgoo

  13. Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential

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

    Dr Alex Borgoo

  14. Analyzing Kullback–Leibler information profiles: an indication of their chemical relevance

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

    Dr Alex Borgoo

  15. Characterization of the Chandrasekhar correlated two-electron wavefunction using Fisher, Shannon and statistical complexity information measures

    Article • Physics Letters A, October 2008, Elsevier

    Dr Alex Borgoo

  16. Information Theoretical Study of Chirality: Enantiomers with One and Two Asymmetric Centra

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

    Dr Alex Borgoo

  17. Electron density and Fisher information of Dirac–Fock atoms

    Article • Physics Letters A, July 2008, Elsevier

    Dr Alex Borgoo

  18. Influence of confinement on atomic and molecular reactivity indicators in DFT

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

    Dr Alex Borgoo

  19. Complexity of Dirac–Fock atom increases with atomic number

    Article • Chemical Physics Letters, August 2007, Elsevier

    Dr Alex Borgoo

  20. Quantum similarity study of atoms: A bridge between hardness and similarity indices

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

    Dr Alex Borgoo

  21. Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals

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

    Dr Alex Borgoo

  22. Quantum similarity study of atomic density functions: Insights from information theory and the role of relativistic effects

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

    Dr Alex Borgoo

  23. N-derivative of Shannon entropy of shape function for atoms

    Article • Chemical Physics Letters, July 2005, Elsevier

    Dr Alex Borgoo

  24. Quantum similarity of atoms: a numerical Hartree–Fock and Information Theory approach

    Article • Chemical Physics Letters, December 2004, Elsevier

    Dr Alex Borgoo