| tel: 22 55 26 392 e-mail: mchodkiewicz/at/chem.uw.edu.pl address: ul. Pasteura 1 room: 163.9 Researchgate |
Publications
| Jha KK, Kleemiss F, Chodkiewicz ML, Dominiak PM Aspherical Atom Refinements on X-Ray Data of Diverse Structures Including Disordered and Covalent Organic Framework Systems: A Time–Accuracy Trade-Off J. Appl. Crystallogr., 56 (1), 1–12, Published: 2023 [DOI: 10.1107/S1600576722010883] |
| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |