Michał Chodkiewicz

tel: 22 55 26 392
e-mail: mchodkiewicz/at/chem.uw.edu.pl
address: ul. Pasteura 1
room: 163.9
Researchgate

Publications

Rybicka PM, Kulik M, Chodkiewicz ML, Dominiak PM
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis
J. Chem. Inf. Model., 62 (16), 3766–3783, Published: 2022
[DOI: 10.1021/acs.jcim.2c00145]

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]

Kulik M, Chodkiewicz ML, Dominiak PM
Theoretical 3D ED electrostatic potential density maps of proteins modeled with multipolar pseudoatom data bank
Acta Crystallographica Section D Structural Biology, 78 (8), 1010–1020, Published: 2022
[DOI: 10.1107/S2059798322005836]
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]
Chodkiewicz ML, Migacz S, Rudnicki W, Makal A, Kalinowski JA, Moriarty NW, Grosse-Kunstleve RW, Afonine PV, Adams PD, Dominiak PM
DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs
Journal of Applied Crystallography 51, 193-199, Published: 2018
DOI: 10.1107/S1600576717015825]
Chodkiewicz ML, Makal A, Gajda R, Vidovic D, Woźniak K
An insight into real and average structure from diffuse X-ray scattering – a case study
Acta Crystallographica Section B 72, 571-583, Published: 2016
[DOI: 10.1107/S2052520616005552]
Volkov A, Koritsanszky T, Chodkiewicz M, King HF
On the Basis-Set Dependence of Local and Integrated Electron Density Properties: Application of a New Computer Program for Quantum-Chemical Density Analysis
Journal of Computational Chemistry 30, 1379-1391, Published: 2008
[DOI: 10.1002/jcc.21160]
Chodkiewicz ML
Compact multipolar representation of the electrostatic potential for flexible molecules
Journal of Chemical Physics 122, Article Number: 224107, Published: 2005
[DOI: 10.1063/1.1926281]
Chodkiewicz ML, Howard ST, Wozniak K
Toward a compact description of molecular electron densities
International Journal of Quantum Chemistry 98, 1-10, Published: 2004
[DOI: 10.1002/qua.20002]
Cyranski MK, Howard ST, Chodkiewicz ML
Bond energy, aromatic stabilization energy and strain in IPR fullerenes
Chemical Communications 21, 2458-2459, Published: 2004
[DOI: 10.1039/b408903k]