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Publications
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Kumar P, Gruza B, Bojarowski SA, Dominiak PM
Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies
ACTA CRYSTALLOGRAPHICA SECTION A 75, 398-408, Published: 2019, [DOI: 10.1107/S2053273319000482] -
Bojarowski SA, Kumar P, Wandtke CM, Bittrich B, Dominiak PM
Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges
J. CHEM. THEORY COMPUT. 14, 12, 6336–6345; Published: 2018, [DOI: 10.1021/acs.jctc.8b00781] -
Bojarowski SA, Kumar P, Dominiak PM
Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of electron density
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS 73, 598-609, Published: 2017, [DOI: 10.1107/S2052520617005510] -
Bojarowski SA, Kumar P, Dominiak PM
A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation
CHEMPHYSCHEM 17, 2455-2460, Published: 2016, [DOI: 10.1002/cphc.201600390] -
Kumar P, Bojarowski SA, Jarzembska KN, Domagala S, Vanommeslaeghe K, MacKerell AD, Dominiak PM
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10, 1652-1664, Published: 2014, [DOI: 10.1021/ct4011129]