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Barbara Gruza
Barbara Gruza
Verified email at uw.edu.pl
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Year
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
392019
Refinement of organic crystal structures with multipolar electron scattering factors
B Gruza, ML Chodkiewicz, J Krzeszczakowska, PM Dominiak
Acta Crystallographica Section A: Foundations and Advances 76 (1), 92-109, 2020
322020
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
KK Jha, B Gruza, P Kumar, ML Chodkiewicz, PM Dominiak
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2020
302020
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) data bank: restructurization and extension of UBDB
KK Jha, B Gruza, A Sypko, P Kumar, ML Chodkiewicz, PM Dominiak
Journal of Chemical Information and Modeling 62 (16), 3752-3765, 2022
132022
Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model
KK Jha, B Gruza, ML Chodkiewicz, C Jelsch, PM Dominiak
Journal of Applied Crystallography 54 (4), 1234-1243, 2021
82021
TAAM refinement in dynamical approach against electron diffraction data
B Gruza, P Brázda, L Palatinus, P Dominiak
Acta Crystallographica Section A: Foundations and Advances 78, a621-a621, 2022
12022
New refinement strategies for pseudoatom databank-towards wider range of application
SA Bojarowski, B Gruza, D Trzybiński, R Kamiński, AA Hoser, P Kumar, ...
12022
New refinement strategies for a pseudoatom databank–toward rapid electrostatic interaction energy estimations
SA Bojarowski, B Gruza, D Trzybiński, R Kamiński, AA Hoser, P Kumar, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2022
2022
Moving quantum crystallography from sub-atomic XRD to near-atomic 3D ED
PM Dominiak, ML Chodkiewicz, B Gruza, KK Jha, M Kulik, P Rybicka, ...
Acta Crystallographica Section A: Foundations and Advances 77, C386-C386, 2021
2021
Model dependence (IAM vs. TAAM) of B-factors cases of X-ray and electron diffraction
B Gruza, C Jelsch, PM Dominiak
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 77, C1277-C1277, 2021
2021
Refinement with multipolar scattering factors
B Gruza, M Chodkiewicz, PM Dominiak
Acta Crystallographica Section A: Foundations and Advances 77, C159-C159, 2021
2021
Refinement of organic crystal structure with multipolar electron scattering factors
B Gruza, ML Chodkiewicz, JM Krzeszczakowska, P Dominiak
2019
TAAM: A RELIABLE AND USER FRIENDLY TOOL FOR HYDROGEN ATOM LOCATION USING X-RAY DIFFRACTION DATA
M Chodkiewicz, K Jha, B Gruza, P Dominiak
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 75, E453-E453, 2019
2019
Intermolecular interactions in the cyanuric acid dihydrate on the basis of experimental charge density
B Gruza, P Dominiak, D Trzybinsk
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 74, E299-E299, 2018
2018
MS25-P08| REFINEMENT OF ORGANIC CRYSTAL STRUCTURE WITH MULTIPOLAR ELECTRON SCATTERING FACTORS
B Gruza, M Chodkiewicz
Foundations of Crystallography 57, 16313, 2018
2018
MS21-P03
B Gruza, P Dominiak, D TrzybińsN
Foundations of Crystallography 74, e300, 2018
2018
Refinement of electron diffraction data in MoPro: A quest for improved structure model
KK Jha, C Jelsch, PM Dominiak
Book of Abstracts 220 (7), 13, 2006
2006
Multipolar scattering factors for electron diffraction
B Gruza, M Chodkiewicz, PM Dominiak
Book of Abstracts 220 (7), 41, 2006
2006
MS24-2-1 TAAM refinement in dynamical approach against electron diffraction data# MS24-2-1
B Gruza, P Brázda, L Palatinus, P Dominiak
Foundations of Crystallography, 0
Structures of Vitamin D derivatives by electron diffraction
KK Jha, M Chodkiewicz, M Wanat, B Gruza, A Kutner, T Góral, P Dominiak, ...
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Articles 1–20