Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies P Kumar, B Gruza, SA Bojarowski, PM Dominiak Acta Crystallographica Section A: Foundations and Advances 75 (2), 398-408, 2019 | 38 | 2019 |
A comparative study of transferable aspherical pseudoatom databank and classical force fields for predicting electrostatic interactions in molecular dimers P Kumar, SA Bojarowski, KN Jarzembska, S Domagała, ... Journal of Chemical Theory and Computation 10 (4), 1652-1664, 2014 | 31 | 2014 |
A universal and straightforward approach to include penetration effects in electrostatic interaction energy estimation SA Bojarowski, P Kumar, PM Dominiak ChemPhysChem 17 (16), 2455-2460, 2016 | 27 | 2016 |
Universal method for electrostatic interaction energies estimation with charge penetration and easily attainable point charges SA Bojarowski, P Kumar, CM Wandtke, B Dittrich, PM Dominiak Journal of Chemical Theory and Computation 14 (12), 6336-6345, 2018 | 16 | 2018 |
Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of … SA Bojarowski, P Kumar, PM Dominiak Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2017 | 16 | 2017 |
Application of simplified models of electron density for estimation of the electrostatic properties of molecules S Bojarowski | | 2019 |
Inside Back Cover: A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation (ChemPhysChem 16/2016) SA Bojarowski, P Kumar, PM Dominiak ChemPhysChem 17 (16), 2607-2607, 2016 | | 2016 |
Comparison between Electrostatic Interaction Energy Obtained from Aspherical Pseudoatom Databank and Classical Force Fields. The Case of Nucleic Basis Dimers S Bojarowski, KN Jarzembska, PM Dominiak European Charge Density Meeting ECDM-6, 89, 2012 | | 2012 |
Zastosowanie nowych uproszczonych modeli gęstości elektronowych do oszacowywania właściwości elektrostatycznych cząsteczek S Bojarowski, WC UW | | |