| Atomic Fukui function indices and local softness ab initio R Balawender, L Komorowski The Journal of chemical physics 109 (13), 5203-5211, 1998 | 87 | 1998 |
| Exploring chemical space with the alchemical derivatives R Balawender, MA Welearegay, M Lesiuk, F De Proft, P Geerlings Journal of chemical theory and computation 9 (12), 5327-5340, 2013 | 53 | 2013 |
| Nuclear Fukui function and Berlin’s binding function: Prediction of the Jahn–Teller distortion R Balawender, F De Proft, P Geerlings The Journal of Chemical Physics 114 (10), 4441-4449, 2001 | 48 | 2001 |
| Nuclear Fukui function from coupled perturbed Hartree–Fock equations R Balawender, P Geerlings The Journal of Chemical Physics 114 (2), 682-691, 2001 | 45 | 2001 |
| Higher order alchemical derivatives from coupled perturbed self-consistent field theory M Lesiuk, R Balawender, J Zachara The Journal of Chemical Physics 136 (3), 2012 | 44 | 2012 |
| Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness A Malek, R Balawender The Journal of Chemical Physics 142 (5), 2015 | 43 | 2015 |
| Solvent effect on the global and atomic DFT-based reactivity descriptors using the effective fragment potential model. Solvation of ammonia R Balawender, B Safi, P Geerlings The Journal of Physical Chemistry A 105 (27), 6703-6710, 2001 | 41 | 2001 |
| Derivatives of molecular valence as a measure of aromaticity R Balawender, L Komorowski, F De Proft, P Geerlings The Journal of Physical Chemistry A 102 (48), 9912-9917, 1998 | 40 | 1998 |
| Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60 R Balawender, M Lesiuk, F De Proft, P Geerlings Journal of chemical theory and computation 14 (2), 1154-1168, 2018 | 39 | 2018 |
| Solvent effect on electronegativity, hardness, condensed Fukui functions, and softness, in a large series of diatomic and small polyatomic molecules: use of the EFP model B Safi, R Balawender, P Geerlings The Journal of Physical Chemistry A 105 (49), 11102-11109, 2001 | 30 | 2001 |
| DFT-based chemical reactivity indices in the Hartree-Fock method. II. Fukui function, chemical potential, and hardness R Balawender, P Geerlings The Journal of chemical physics 123 (12), 2005 | 26 | 2005 |
| Acidic and basic molecular hardness in LCAO approximation R Balawender, L Komorowski, S Roszak International journal of quantum chemistry 61 (3), 499-505, 1997 | 26 | 1997 |
| Exploring chemical space with alchemical derivatives: Alchemical transformations of H through Ar and their ions as a proof of concept R Balawender, M Lesiuk, F De Proft, C Van Alsenoy, P Geerlings Physical Chemistry Chemical Physics 21 (43), 23865-23879, 2019 | 25 | 2019 |
| Comment on “Legendre-transform functionals for spin-density-functional theory”[J. Chem. Phys. 124, 224108 (2006)] A Holas, R Balawender The Journal of chemical physics 125 (24), 2006 | 18 | 2006 |
| Density-functional theory-based chemical reactivity indices in the Hartree-Fock method. I. Unrestricted Hartree-Fock method for a noninteger number of electrons R Balawender, P Geerlings The Journal of chemical physics 123 (12), 2005 | 18 | 2005 |
| Efficient synthesis of manganese (ii) carboxylates: from a trinuclear cluster [Mn 3 (PhCO 2) 6 (THF) 4] to a unique [Mn (PhCO 2) 2] n chiral 3D network A Kornowicz, S Komorski, Z Wróbel, I Justyniak, N Nedelko, ... Dalton Transactions 43 (8), 3048-3051, 2014 | 16 | 2014 |
| Structure Investigations of Dichloroaluminum Benzoates: An Unprecedented Example of a Monomeric Aluminum Complex with a Chelating Carboxylate Ligand Z Florjanczyk, W Bury, E Zygadło-Monikowska, I Justyniak, R Balawender, ... Inorganic chemistry 48 (23), 10892-10894, 2009 | 16 | 2009 |
| New insights and horizons from the linear response function in conceptual DFT P Geerlings, S Fias, T Stuyver, P Ayers, R Balawender, F De Proft Density functional theory, 3-29, 2019 | 14 | 2019 |
| Comment on “Breakdown of the Hellmann-Feynman theorem: Degeneracy is the key” R Balawender, A Holas, NH March Physical Review B 69 (3), 037103, 2004 | 13 | 2004 |
| Information and complexity measures in molecular reactivity studies MA Welearegay, R Balawender, A Holas Physical Chemistry Chemical Physics 16 (28), 14928-14946, 2014 | 9 | 2014 |
Emilio OrgazFQ-UNAM在 unam.mx 的电子邮件经过验证
Emilio OrgazFQ-UNAM在 unam.mx 的电子邮件经过验证
Weitao YangPhilip Handler Professor, Department of Chemistry, Duke University在 duke.edu 的电子邮件经过验证