Barbara Olech (Gruza)

tel: 22 55 26 559
e-mail: bgruza/at/chem.uw.edu.pl
address: ul. Żwirki i Wigury 101
room: 1.45
Researchgate
ORCID iD iconhttps://orcid.org/0000-0002-8524-5300
ResearchID

Publications

Jha KK, Gruza B, Sypko A, Kumar P, Chodkiewicz ML, Dominiak PM
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB
J. Chem. Inf. Model., 62 (16), 3752–3765, Published: 2022
[DOI: 10.1021/acs.jcim.2c00144]
Jha KK, Gruza B, Chodkiewicz ML, Jelsch Ch, Dominiak PM
Refinements on electron diffraction data of β-glycine in MoPro: A quest for improved structure model
Journal of Applied Crystallography 54, 1234-1243, Published: 2021
[DOI: 10.1107/S160057672100580X]
Jha KK, Gruza B, Kumar P, Chodkiewicz ML, Dominiak PM
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B B76, 296-306, Published: 2020
[DOI: /10.1107/S2052520620002917]
Gruza B, Chodkiewicz ML, Krzeszczakowska J, Dominiak PM
Refinement of organic crystal structures with multipolar electron scattering factors
Acta Crystallographica Section A 76, 92-109, Published: 2020
[DOI: 10.1107/S2053273319015304]
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]