Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals PW Ayers, F De Proft, A Borgoo, P Geerlings The Journal of chemical physics 126 (22), 2007 | 80 | 2007 |
Complexity of Dirac–Fock atom increases with atomic number A Borgoo, F De Proft, P Geerlings, KD Sen Chemical physics letters 444 (1-3), 186-191, 2007 | 75 | 2007 |
Quantum similarity of atoms: a numerical Hartree–Fock and Information Theory approach A Borgoo, M Godefroid, KD Sen, F De Proft, P Geerlings Chemical physics letters 399 (4-6), 363-367, 2004 | 74 | 2004 |
Quantum similarity study of atomic density functions: Insights from information theory and the role of relativistic effects A Borgoo, M Godefroid, P Indelicato, F De Proft, P Geerlings The Journal of chemical physics 126 (4), 2007 | 51 | 2007 |
The importance of current contributions to shielding constants in density-functional theory S Reimann, U Ekström, S Stopkowicz, AM Teale, A Borgoo, T Helgaker Physical Chemistry Chemical Physics 17 (28), 18834-18842, 2015 | 47 | 2015 |
N-derivative of Shannon entropy of shape function for atoms KD Sen, F De Proft, A Borgoo, P Geerlings Chemical physics letters 410 (1-3), 70-76, 2005 | 45 | 2005 |
Influence of confinement on atomic and molecular reactivity indicators in DFT A Borgoo, DJ Tozer, P Geerlings, F De Proft Physical Chemistry Chemical Physics 10 (10), 1406-1410, 2008 | 44 | 2008 |
Information theoretical study of chirality: enantiomers with one and two asymmetric centra S Janssens, A Borgoo, CV Alsenoy, P Geerlings The Journal of Physical Chemistry A 112 (42), 10560-10569, 2008 | 42 | 2008 |
Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential A Borgoo, DJ Tozer, P Geerlings, F De Proft Physical Chemistry Chemical Physics 11 (16), 2862-2868, 2009 | 40 | 2009 |
Quantum similarity study of atoms: A bridge between hardness and similarity indices A Borgoo, M Torrent-Sucarrat, F De Proft, P Geerlings The Journal of chemical physics 126 (23), 2007 | 39 | 2007 |
Magnetic-field density-functional theory (BDFT): Lessons from the adiabatic connection S Reimann, A Borgoo, EI Tellgren, AM Teale, T Helgaker Journal of Chemical Theory and Computation 13 (9), 4089-4100, 2017 | 38 | 2017 |
Electron density and Fisher information of Dirac–Fock atoms A Borgoo, P Geerlings, KD Sen Physics Letters A 372 (31), 5106-5109, 2008 | 38 | 2008 |
Analyzing Kullback–Leibler information profiles: an indication of their chemical relevance A Borgoo, P Jaque, A Toro-Labbé, C Van Alsenoy, P Geerlings Physical Chemistry Chemical Physics 11 (3), 476-482, 2009 | 37 | 2009 |
Density scaling of noninteracting kinetic energy functionals A Borgoo, DJ Tozer Journal of chemical theory and computation 9 (5), 2250-2255, 2013 | 35 | 2013 |
Information carriers and (reading them through) information theory in quantum chemistry P Geerlings, A Borgoo Physical Chemistry Chemical Physics 13 (3), 911-922, 2011 | 34 | 2011 |
Kohn–Sham energy decomposition for molecules in a magnetic field S Reimann, A Borgoo, J Austad, EI Tellgren, AM Teale, T Helgaker, ... Molecular Physics 117 (1), 97-109, 2019 | 29 | 2019 |
Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution P Merlot, R Izsák, A Borgoo, T Kjærgaard, T Helgaker, S Reine The Journal of Chemical Physics 141 (9), 2014 | 29 | 2014 |
Molecular binding in post-Kohn–Sham orbital-free DFT A Borgoo, JA Green, DJ Tozer Journal of chemical theory and computation 10 (12), 5338-5345, 2014 | 27 | 2014 |
Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling A Borgoo, AM Teale, DJ Tozer The Journal of Chemical Physics 136 (3), 2012 | 27 | 2012 |
Multiconfiguration electron density function for the ATSP2K-package A Borgoo, O Scharf, G Gaigalas, M Godefroid Computer physics communications 181 (2), 426-439, 2010 | 26 | 2010 |