Paulina Dominiak

tel: (48) 22 55 26 714
address: ul. Żwirki i Wigury 101
room: 3.125



  1. Cabaj MK, Dominiak PM
    Frequency and hydrogen bonding of nucleobase homopairs in small molecule crystals
    NUCLEIC ACIDS RESEARCH Published: 2020, [DOI: 10.1093/nar/gkaa629]
  2. 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, 1-11, Published: 2020 [DOI: /10.1107/S2052520620002917]
  3. 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, Cabaj MK, Dominiak PM
    Intermolecular Interactions in Ionic Crystals of Nucleobase Chlorides—Combining Topological Analysis of Electron Densities with Energies of Electrostatic Interactions
    CRYSTALS 9, 688-705, Published: 2019, [DOI: 10.3390/cryst9120668 ]
  • Cabaj MK, Gajda R, Hoser A, Makal A, Dominiak PM
    Differences and similarities among hypoxanthinium nitrate hydrate structures
    ACTA CRYSTALLOGRAPHICA SECTION C 75, 1036-1044, Published: 2019, [DOI: 10.1107/S2053229619008702]
  • 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]

  • 2018

    1. 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: 25 2018, [DOI: 10.1021/acs.jctc.8b00781]
    2. Genoni A, Bucinsky L, Claiser N, Contreras-Garcia J, Dittrich B, Dominiak PM, et al.
      Quantum Crystallography: Current Developments and Future Perspectives
      CHEMISTRY-A EUROPEAN JOURNAL 24, 43, 10881-10905; Published: 2018, [DOI: 10.1002/chem.201705952]
    3. Kumar P, Cabaj MK, Pazio A, Dominiak PM
      Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions
      IUCRJ 5, 449-469; Published: 2018, [DOI: 10.1107/S2052252518006346]
    4. 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]
    5. Budniak UA, Dominiak PM
      Molecular tapes in the structure of isoguaninium chloride
      ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY 74, 108-112, Published: 2018, [DOI: 10.1107/S2053229617017685]


    1. Woinska M, Jayatilaka D, Dittrich B, Flaig R, Luger P, Wozniak K, Dominiak PM, Grabowsky S
      Validation of X-ray Wavefunction Refinement
      CHEMPHYSCHEM 18, 3334-3351, Published: 2017, [DOI: 10.1002/cphc.201700810]
    2. Jarzembska KN, Slepokura K, Kaminski R, Gutmann MJ, Dominiak PM, Wozniak K
      Multi-temperature study of potassium uridine-5 ‘ monophosphate: electron density distribution and anharmonic motion modelling
    3. 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


    1. 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]
    2. Woinska M, Grabowsky S, Dominiak PM, Wozniak K, Jayatilaka D
      Hydrogen atoms can be located accurately and precisely by x-ray crystallography
      SCIENCE ADVANCES 2, Published: 2016, [DOI: 10.1126/sciadv.1600192]


    1. Adamczyk-Wozniak A, Cabaj MK, Dominiak PM, Gajowiec P, Gierczyk B, Lipok J, Popenda L, Schroeder G, Tomecka E, Urbanski P, Wieczorek D, Sporzynski A
      The influence of fluorine position on the properties of fluorobenzoxaboroles
      BIOORGANIC CHEMISTRY 60, 130-135, Published: 2015, [DOI: 10.1016/j.bioorg.2015.05.004]
    2. Kulik M, Goral AM, Jasinski M, Dominiak PM, Trylska J
      Electrostatic Interactions in Aminoglycoside-RNA Complexes
      BIOPHYSICAL JOURNAL 108, 655-665, Published: 2015, [DOI: 10.1016/j.bpj.2014.12.020]


    1. Woinska M, Jayatilaka D, Spackman MA, Edwards AJ, Dominiak PM, Wozniak K, Nishibori E, Sugimoto K, Grabowsky S
      Hirshfeld atom refinement for modelling strong hydrogen bonds
      ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 70, 483-498, Published: 2014, [DOI: 10.1107/S2053273314012443]
    2. Malinska M, Jarzembska KN, Goral AM, Kutner A, Wozniak K, Dominiak PM
      Sunitinib: from charge-density studies to interaction with proteins
      ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY 70, 1257-1270, Published: 2014, [DOI: 10.1107/S1399004714002351]
    3. 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]
    4. Dominiak PM
      The importance and examples of application of aspherical pseudoatom databanks in small-molecule crystallography and their potential use in makromolecular crystallography
      Wiadomości Chemiczne 68, 429–455, Published: 2014, [YADDA: bwmeta1.element.baztech-8d225708-fbd7-453f-8ac1-9645b48628d9], paper in Polish


    1. Jarzembska KN, Kaminski R, Wenger E, Lecomte C, Dominiak PM
      Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil
      JOURNAL OF PHYSICAL CHEMISTRY C 117, 7764-7775, Published: 2013, [DOI: 10.1021/jp312158m]
    2. Woinska M, Dominiak PM
      Transferability of Atomic Multipoles in Amino Acids and Peptides for Various Density Partitions
      JOURNAL OF PHYSICAL CHEMISTRY A 117, 1535-1547, Published: 2013, [DOI: 10.1021/jp204010v]
    3. Wesela-Bauman G, Boinski T, Dominiak P, Hajmowicz H, Synoradzki L, Wierzbicki M, Wolinski B, Wozniak K, Zawada K
      Tartaric acid and its O-acyl derivatives. 7. Crystal structure of O-p-anisoyl-D-tartaric acid and its dimethylammonium salt trihydrate
      JOURNAL OF STRUCTURAL CHEMISTRY 54, 155-158, Published: 2013, [DOI: 10.1134/S0022476613010228]
    4. Jarzembska KN, Goral AM, Gajda R, Dominiak PM
      Hoogsteen-Watson-Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing
      CRYSTAL GROWTH & DESIGN 13, 239-254, Published: 2013, [DOI: 10.1021/cg301393e]


    1. Bak JM, Czyznikowska Z, Dominiak PM
      Is it possible to derive quantitative information on polarization of electron density from the multipolar model?
      ACTA CRYSTALLOGRAPHICA SECTION A 68, 705-714, Published: 2012, [DOI: 10.1107/S010876731203317X]
    2. Jarzembska KN, Kubsik M, Kaminski R, Wozniak K, Dominiak PM
      From a Single Molecule to Molecular Crystal Architectures: Structural and Energetic Studies of Selected Uracil Derivatives
      CRYSTAL GROWTH & DESIGN 12, 2508-2524, Published: 2012, [DOI: 10.1021/cg300129z]
    3. Jarzembska KN, Dominiak PM
      New version of the theoretical databank of transferable aspherical pseudoatoms, UBDB2011-towards nucleic acid modelling
      ACTA CRYSTALLOGRAPHICA SECTION A 68, 139-147, Published: 2012, [DOI: 10.1107/S0108767311042176]


    1. Bak JM, Domagala S, Hubschle C, Jelsch C, Dittrich B, Dominiak PM
      Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases
      ACTA CRYSTALLOGRAPHICA SECTION A 67, 141-153, Published: 2011, [DOI: 10.1107/S0108767310049731]


    1. Czyznikowska Z, Gora RW, Zalesny R, Lipkowski P, Jarzembska KN, Dominiak PM, Leszczynski J
      Structural Variability and the Nature of Intermolecular Interactions in Watson-Crick B-DNA Base Pairs
      JOURNAL OF PHYSICAL CHEMISTRY B 114, 9629-9644, Published: 2010, [DOI: 10.1021/jp101258q]
    2. Yeap* GY, Yam WS, Dominiak PM, Ito M M,
      Synthesis and structural study on heterocyclic compounds 7-decanoyloxy-3-(4 ‘-substitutedpheny1)-4H-1-benzopyran-4-ones: Crystal structure of 7-decanoyloxy-3-(4 ‘-methylphenyl)-4H-1-benzopyran-4-one
      JOURNAL OF MOLECULAR STRUCTURE 967, 25-33, Published: 2010, [DOI: 10.1016/j.molstruc.2009.12.033]


    1. Bak JM, Dominiak PM, Wilson CC, Wozniak K
      Experimental charge-density study of paracetamol – multipole refinement in the presence of a disordered methyl group
      ACTA CRYSTALLOGRAPHICA SECTION A 65, 490-500, Published: 2009, [DOI: 10.1107/S0108767309031729]
    2. Hoser AA, Dominiak PM, Wozniak K
      Towards the best model for H atoms in experimental charge-density refinement
      ACTA CRYSTALLOGRAPHICA SECTION A 65, 300-311, Published: 2009, [DOI: 10.1107/S0108767309019862]
    3. Dominiak PM, Volkov A, Dominiak AP, Jarzembska KN, Coppens P
      Combining crystallographic information and an aspherical-atom data bank in the evaluation of the electrostatic interaction energy in an enzyme-substrate complex: influenza neuraminidase inhibition
      ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY 65, 485-499, Published: 2009, [DOI: 10.1107/S0907444909009433]


    1. Smirnov LS, Wozniak K, Dominiak PM, Loose A, Natkaniec I, Frontasyeva MV, Pomyakushina EV, Baranov AI, Dolbinina VV
      Refinement of the crystal structure of [Rb-x(NH4)(1-x)](3)H(SO4)(2) (x=0.11) by sincyle-crystal X-ray and neutron diffraction: I. phase II at 300 K
      CRYSTALLOGRAPHY REPORTS 53, 3, 418-427, Published: 2008, [DOI: 10.1134/S1063774508030097]
    2. Galinska M, Korybut-Daszkiewicz B, Wawrzyniak UE, Bilewicz R, Sledz P, Kaminski R, Dominiak PM, Wozniak K
      Bis- and tris(tetraazamacrocyclic) copper complexes with disulfide linkers
      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 14, 2295-2301, Published: 2008, [DOI: 10.1002/ejic.200701231]
    3. Grolik J, Dominiak PM, Siero L, Wozniak K, Eilme J
      New lacunar-type and pendant groups containing derivatives of beta-unsubstituted dibenzotetraaza[14]annulenes – syntheses and crystal structures
      TETRAHEDRON 64, 33, 7796-7806, Published: 2008, [DOI: 10.1016/j.tet.2008.05.124]


    1. Reehuis M, Wozniak K, Dominiak PM, Smirnov LS, Natkaniec I, Baranov AI, Dolbinina VV
      Refinement of the (NH(4))(3)H(SO(4))(2) Crystal Structure: II. X-Ray and Neutron Single-Crystal Diffraction from Phase II at Room Temperature
      JOURNAL OF SURFACE INVESTIGATION-X-RAY SYNCHROTRON AND NEUTRON TECHNIQUES 1, 6, 637-644, Published: 2007, [DOI: 10.1134/S1027451007060031]
    2. Pearsal M, Gembicky M, Dominiak PM, Larsen A, Coppens P
      Di-mu-nitrosyl-bis[(eta(5)-pentamethylcyclo-pentadienyl)ruthenium(0)](Ru – Ru)
      ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE 63, M2596-U1489, Published: 2007, [DOI: 10.1107/S1600536807045321]
    3. Nikolai J, Loe O, Dominiak PM, Gerlitz OO, Autschbach J, Davies HML
      Mechanistic studies of UV assisted [4+2] cycloadditions in synthetic efforts toward vibsanin E
      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129, 35, 10763-10772, Published: 2007, [DOI: 10.1021/ja072090e]
    4. Seifert F, Ciszak E, Korotchkina L, Golbik R, Spinka M, Dominiak PM, Sidhu S, Brauer J, Patel MS, Tittmann K
      Phosphorylation of serine 264 impedes active site accessibility in the E1 component of the human pyruvate dehydrogenase multienzyme complex
      BIOCHEMISTRY 46, 21, 6277-6287, Published: 2007, [DOI: 10.1021/bi700083z]
    5. Dominiak PM, Schiemenz GP, Wozniak K
      Statistical analysis of consequences of peri-interactions in 1-Si, 8-N- (and 1-X, 8-Y-) substituted naphthalenes
      POLISH JOURNAL OF CHEMISTRY 81, 663-681, Published: 2007, [ISSN: 0137-5083]
    6. Smirnov LS, Melnyk G, Zink N, Wozniak K, Dominiak PM, Pawlukojc A, Shuvalov LA, Loose A
      Refinement of Hydrogen Positions in (NH4)(2)SeO4
      JOURNAL OF SURFACE INVESTIGATION-X-RAY SYNCHROTRON AND NEUTRON TECHNIQUES 1, 1, 113-119, Published: FEB 2007, [DOI: 10.1134/S1027451007010235]
    7. Dominiak PM, Volkov A, Li X, Messerschmidt M, Coppens P
      A theoretical databank of transferable aspherical atoms and its application to electrostatic interaction energy calculations of macromolecules
      JOURNAL OF CHEMICAL THEORY AND COMPUTATION 3, 1, 232-247, Published: JAN-FEB 2007, [DOI: 10.1021/ct6001994]
    8. You Y, Daniels TS, Dominiak PM, Detty MR
      Synthesis, spectral data, and crystal structure of two novel substitution patterns in dithiaporphyrins
      JOURNAL OF PORPHYRINS AND PHTHALOCYANINES 11, 1, 1-8, Published: 2007, [DOI: 10.1142/S1088424607000023]


    1. Zheng SL, Gembicky M, Messerschmidt M, Dominiak PM, Coppens P
      Effect of the environment on molecular properties: Synthesis, structure, and photoluminescence of Cu(I) bis(2,9-dimethyl-1,10-phenanthroline) nanoclusters in eight different supramolecular frameworks
      INORGANIC CHEMISTRY 45, 23, 9281-9289, Published: 2006, [DOI: 10.1021/ic0609709]
    2. Coppens P, Zheng SL, Gembicky M, Messerschmidt M, Dominiak PM
      Supramolecular solids and time-resolved diffraction
      CRYSTENGCOMM 8, 10, 735-741, Published: 2006, [DOI: 10.1039/b610286g]
    3. Hedley SJ, Ventura DL, Dominiak PM, Nygren CL, Davies HML
      Investigation into factors influencing stereoselectivity in the reactions of heterocycles with donor-acceptor-substituted rhodium carbenoids
      JOURNAL OF ORGANIC CHEMISTRY 71, 14, 5349-5356, Published: 2006, [DOI: 10.1021/jo060779g]
    4. West-Nielsen M, Dominiak PM, Wozniak K, Hansen PE
      Strong intramolecular hydrogen bonding involving nitro- and acetyl groups. Deuterium isotope effects on chemical shifts
      JOURNAL OF MOLECULAR STRUCTURE 789, 81-91, Published: 2006, [DOI: 10.1016/j.molstruc.2005.12.036]
    5. Dominiak PM, Coppens P
      Finding optimal radial-function parameters for S atoms in the Hansen-Coppens multipole model through refinement of theoretical densities
      ACTA CRYSTALLOGRAPHICA SECTION A 62, 224-227, Published: 2006, [DOI: 10.1107/S0108767306003266]
    6. Dominiak PM, Makal A, Mallinson PR, Trzcinska K, Eilmes J, Grech E, Chruszcz M, Minor W, Wozniak K
      Continua of interactions between pairs of atoms in molecular crystals
      CHEMISTRY-A EUROPEAN JOURNAL 12, 7, 1941-1949, Published: 2006, [DOI: 10.1002/chem.200500600]


    1. Galan BR, Gembicky M, Dominiak PM, Keister JB, Diver ST
      Carbon monoxide-promoted carbene insertion into the aryl substituent of an N-heterocyclic carbene ligand: Buchner reaction in a ruthenium carbene complex
      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127, 45, 15702-15703, Published: 2005, [DOI: 10.1021/ja0545618]
    2. Dominiak PM, Filarowski A, Hansen PE, Wozniak K
      Factor analysis of deuterium isotope effects on C-13 NMR chemical shifts in Schiff bases
      CHEMISTRY-A EUROPEAN JOURNAL 11, 16, 4758-4766, Published: 2005, [DOI: 10.1002/chem.200401350]
    3. Dominiak PM, Petersen S, Schiemenz B, Schiemenz GP, Wozniak K
      peri-Interactions in naphthalenes, 13 – 8-dimethylamino-naphth-1-yl carbinols as model systems for potential N -> SUP interactions
      JOURNAL OF MOLECULAR STRUCTURE 751, 172-183, Published: 2005, [DOI: 10.1016/j.molstruc.2005.04.042]
    4. Natarajan R, Savitha G, Dominiak PM, Woźniak K, Moorthy JN
      Corundum, Diamond, and PtS Metal–Organic Frameworks with a Difference: Self‐Assembly of a Unique Pair of 3‐Connecting D2d‐Symmetric 3,3′,5,5′‐Tetrakis(4‐pyridyl)bimesityl
      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 44, 14, 2115-2119, Published: 2005, [DOI: 10.1002/anie.200461625]
    5. Kolodziejski W, Wozniak K, Herold J, Dominiak PM, Kutner A
      Crystal and molecular structure of 1 alpha-hydroxylated analogs of vitamins D
      JOURNAL OF MOLECULAR STRUCTURE 734, 149-155, Published: 2005, [DOI: 10.1016/j.molstruc.2004.06.037]


    1. Kolodziej B, Dominiak PM, Koscielecka A, Schilf W, Grech E, Wozniak K
      Neutral and ionic multiple hydrogen bonded moieties in crystal structure of a one tripodal Schiff base
      JOURNAL OF MOLECULAR STRUCTURE 691, 133-139, Published: 2004, [DOI: 10.1016/j.molstruc.2003.11.040]


    1. Ciszak EM, Korotchkina LG, Dominiak PM, Sidhu S, Patel MS
      Structural basis for flip-flop action of thiamin pyrophosphate-dependent enzymes revealed by human pyruvate dehydrogenase
      JOURNAL OF BIOLOGICAL CHEMISTRY 278, 23, 21240-21246, Published: 2003, [DOI: 10.1074/jbc.M300339200]
    2. Nawłoka PM, Kalinowska M, Pączkowski C, Wojciechowski ZA
      Evidence for essential histidine and dicarboxylic amino-acid residues in the active site of UDP-glucose : solasodine glucosyltransferase from eggplant leaves
      ACTA BIOCHIMICA POLONICA 50, 2, 567-572, Published: 2003, [YADDA: bwmeta1.element.bwnjournal-article-abpv50i2p567kz]
    3. Dominiak PM, Herold J, Kolodziejski W, Wozniak K
      H-bonding dependent structures of (NH4+)(3)H+(SO42-)(2). Mechanisms of phase transitions
      INORGANIC CHEMISTRY 42, 5, 1590-1598, Published: 2003, [DOI: 10.1021/ic025705b]
    4. Dominiak PM, Grech E, Barr G, Teat S, Mallinson P, Wozniak K
      Neutral and ionic hydrogen bonding in Schiff bases
      CHEMISTRY-A EUROPEAN JOURNAL 9, 4, 963-970, Published: 2003, [DOI: 10.1002/chem.200390118]


    1. Schiemenz GP, Porksen S, Dominiak PM, Wozniak K
      peri-interactions in naphthalenes, 6 [1]. On hypercoordination of phosphorus in 8-dialkylamino-naphth-1-yl phosphonium salts
      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES 57, 8-18, Published: 2002, [DOI: 10.1515/znb-2002-0102]


    1. Dominiak PM, Espinosa E, Angyan JG
      „Intermolecular interaction energies from experimental charge density studies.” in Modern Charge-Density Analysis, Gatti C, Macchi P
      (ed.), Springer London (2012), 387-433.