Skip to content




Lukas Bucinsky, Dylan Jayatilaka and Simon Grabowsky

Relativistic Quantum Crystallography of Diphenyl and Dicyano Mercury. Theoretical Structure Factors and Hirshfeld Atom Refinement.

Acta Cryst. A2019, accepted.


H. Yanai, T. Suzuki, F. Kleemiss, H. Fukuya, Y. Dobashi, L. A. Malaspina, S. Grabowsky, T. Matsumoto

Chemical Bonding in polarised push-pull ethylenes

Angewandte Chemie International Edition, 2019, 58, 8839-8844.

www   pdf


M. Mayer, V. van Lessen, M. Rohdenburg, G.-L. Hou, Z. Yang, R. M. Exner, E. Aprà, V. A. Azov, S. Grabowsky, S. S. Xantheas, K. R. Asmis X.-B. Wang, C. Jenne, J. Warneke

Rational design of an argon-binding superelectrophilic anion

Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 8167-8172.

www   pdf


M. Fugel, L. A. Malaspina, R. Pal, S. P. Thomas, M. W. Shi, M. A. Spackman, K. Sugimoto, S. Grabowsky

Revisiting a historic concept using quantum crystallography: Are phosphate, sulfate and perchlorate anions hypervalent?

Chem. Eur. J.2019, 25, 6523 – 6532.

www   pdf


J. Köhling, V. Kozel, V. Jovanov, R. Pajkert, S. N. Tverdomed, O. Gridenco, M. Fugel, S. Grabowsky, G.-V. Röschenthaler, V. Wagner

Synthesis and characterization of oxazaborinin phosphonate for blue OLED emitter applications.

Chem. Phys. Chem. 2019, 20, 665 – 671.

www   pdf



I.-M- Ramirez y Medina, M. Rohdenburg, F. Mostaghimi, S. Grabowsky, P. Swiderek, J. Beckmann, J. Hoffmann, V. Dorcet, M. Hissler, A. Staubitz

Tuning the Optoelectronic Properties of Stannoles by the Judicious Choice of the Organic Substituents.

Inorg. Chem.2018, 57, 12562-12575.

pdf   www


S. Grabowsky, O. Mallow , R. Pal, Y. Pergandé, E. Lork, C. Näther,  J. Beckmann

Conformational trimorphism of bis(2,6-dimesitylphenyl)ditelluride.

Z. Kristallogr.2018, 233, 707-721. An invited paper for the Peter Luger special issue: Pioneering Experimental Electron Densities – A Celebration of Peter Luger’s Career in Crystallography.

pdf   www


M. Fugel, M. F. Hesse, R. Pal, J. Beckmann, D. Jayatilaka, M. J. Turner, A. Karton, P. Bultinck, G. S. Chandler, S. Grabowsky

Covalency and ionicity do not oppose each other ‐ Relationship between Si‐O bond character and basicity of siloxanes.

Chem. Eur. J.2018, 24, 15275-15286.

pdf   www


R. Pal, M. B. M. Reddy, B. Dinesh, M. A. Venkatesha, S. Grabowsky, C. Jelsch, T. N. Guru Row

Syn vs. Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.

J. Phys. Chem. A2018, 122, 3665–3679.

pdf   www


A. Genoni, L. Bučinský, N. Claiser, J. Contreras-Garcı́a, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.-M. Gillet, D. Jayatilaka, P. Macchi, A. Ø. Madsen, L. J. Massa, C. F. Matta, K. M. Merz, Jr., P. N. H. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky

Quantum Crystallography: Current Developments and Future Perspectives.

Chem. Eur. J.2018, 24, 10881–10905.

pdf   www


R. Pal, S. Mebs, M. W. Shi, D. Jayatilaka, J. M. Krzeszczakowska, L. A. Malaspina, M. Wiecko, P. Luger, M. Hesse, Y.-S. Chen, J. Beckmann, S. Grabowsky

Linear MgCp* 2 vs. Bent CaCp* 2 : London Dispersion, Ligand-Induced Charge Localizations and Pseudo-Pregostic CH· · ·Ca Interactions.

Inorg. Chem.2018, 57, 4906–4920.

pdf   www


M. Fugel, J. Beckmann, D. Jayatilaka, G. V. Gibbs, S. Grabowsky

A variety of bond analysis methods, one answer? An investigation of the element-oxygen bond of hydroxides HnXOH.

Chem. Eur. J. 2018, 24, 6248 – 6261.

pdf   www


M. Fugel, F. Kleemiss, L. A. Malaspina, R. Pal, P. R. Spackman, D. Jayatilaka, S. Grabowsky

Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis.

Aust. J. Chem. 2018, 71, 227–237.

pdf   www  


M. Fugel, D. Jayatilaka, E. Hupf, J. Overgaard, V. R. Hathwar, P. Macchi, M. J. Turner, J. A. K. Howard, O. V. Dolomanov, H. Puschmann, B. B. Iversen, H.-B. Bürgi, S. Grabowsky

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.

IUCrJ 2018, 5, 32-44.

pdf   www



M. Woinska, D. Jayatilaka, B. Dittrich, R. Flaig, P. Luger, K. Wozniak, P. M. Dominiak, S. Grabowsky

Validation of X-ray Wavefunction Refinement.

Chem. Phys. Chem. 2017, 18, 3334–3351.

pdf   www


N. A. Pushkarevsky, P. A. Petrov, D. S. Grigoriev, A. I. Smolentsev, L. M. Lee, F. Kleemiss, G. E. Salnikov, S. N. Konchenko, I. Vargas-Baca, S. Grabowsky, J. Beckmann, A. V. Zibarev

The Nature of Bonding in Donor-Acceptor Interactions Exemplified by Complexes of N-Heterocyclic Carbenes with 1,2,5-Telluradiazoles.

Chem. Eur. J. 2017, 23, 10987-10991.

pdf   www  


L. A. Malaspina, A. H. White, D. Wege, M. B. Tolmie, B. W. Skelton, S. Grabowsky

Tautomerism in Acyl-pyrazolones and in a Novel Photolysis Product - Importance and Impact of the Accurate Localization of Hydrogen Atoms in Crystal Structures.

Struct. Chem., 2017, 28, 1343-1357.

An invited paper for the Massa Festschrift: A Path through Quantum Crystallography.

pdf   www  


L. A. Malaspina, A. J. Edwards, M. Woinska, D. Jayatilaka, M. J. Turner, J. R. Price, R. Herbst-Irmer, K. Sugimoto, E. Nishibori, S. Grabowsky

Predicting the position of the hydrogen atom in the short intramolecular hydrogen bond of the hydrogen maleate anion from geometric correlations.

Cryst. Growth Des. 2017, 17, 3812-3825.

pdf   www 


E. Hupf, M. Olaru, C. I. Rat, M. Fugel, C. B. Huebschle, E. Lork, S. Grabowsky, S. Mebs, J. Beckmann

Mapping the Trajectory of Nucleophilic Substitution at Silicon using a Peri-Substituted Acenaphthyl Scaffold.

Chem. Eur. J. 2017, 23, 10568–10579.

pdf   www 


M. Rohdenburg, M. Mayer, M. Grellmann, C. Jenne, T. Borrmann, F. Kleemiss, V. A. Azov, K. R. Asmis, S. Grabowsky, J. Warneke

Superelectrophilic Behavior of an Anion Demonstrated by Spontaneous Binding of [B12Cl11]-with Noble Gases.

Angew. Chem. Int. Ed. 201756, 7980-7985. Including front cover page.

pdf   www


M. Rohdenburg, M. Mayer, M. Grellmann, C. Jenne, T. Borrmann, F. Kleemiss, V. A. Azov, K. R. Asmis, S. Grabowsky, J. Warneke

Superelektrophiles Verhalten eines Anions demonstriert durch spontane Bindung von Edelgasen an [B12Cl11]-.

Angew. Chem. 2017129, 8090-8096. Including front cover page.

pdf   www 


S. Grabowsky, A. Genoni, H.-B. Bürgi

Quantum crystallography.

Chem. Sci. 20178, 4159 - 4176.

pdf   www


A. Bulut, M. Worle, Y. Zorlu, E. Kirpi, H. Kurt, J. Zubieta, S. Grabowsky, J. Beckmann, G. Yucesan

A potential Cu/V-organophosphonate platform for tailored void spaces via terpyridine mold casting.

Acta Cryst. B2017, 73, 296-303.

pdf   www


M. W. Shi, S. G. Stewart, A. N. Sobolev, B. Dittrich, T. Schirmeister, P. Luger, M. Hesse, Y. Chen, P. R. Spackman, M. A. Spackman, S. Grabowsky

Approaching an experimental electron density model of the biologically active trans‐epoxysuccinyl amide group—Substituent effects vs. crystal packing.

J. Phys. Org. Chem. 2017, 30, e3683.

pdf   www


E. A. Chulanova, E. A. Pritchina, L. A. Malaspina, S. Grabowsky, F. Mostaghimi, J. Beckmann, I. Y. Bagryanskaya, M. V. Shakhova, L. S. Konstantinova, O. A. Rakitin, N. P. Gritsan, A. V. Zibarev

New Charge-Transfer Complexes with 1,2,5-Thiadiazoles as Both Electron Acceptors and Donors Featuring an Unprecedented Addition Reaction.

Chem. Eur. J. 201723, 852-864.

pdf   www



S. Grabowsky 

Das Wechselspiel von Theorie und Kristallographie.

Nachr. Chem. 201664, 1155-1158.

pdf   www


L. Bučinský, D. Jayatilaka, S. Grabowsky 

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

J. Phys. Chem. A 2016120, 6650-6669.

pdf   www


M. V. Ponomarenko, S. Grabowsky, R. Pal, G.-V. Röschenthaler, A. A. Fokin 

SF5-Enolates in Ti(IV)-Mediated Aldol Reactions.

J. Org. Chem. 201681, 6783-6791.

pdf   www


M. Woinska, S. Grabowsky, P. M. Dominiak, K. Wozniak, D. Jayatilaka

Hydrogen atoms can be located accurately and precisely by x-ray crystallography.

Sci. Adv. 20162, e1600192.

pdf   www 



A. Schütrumpf, E. Kirpi, A. Bulut, F. L. Morel, M. Ranocchiari, E. Lork, Y. Zurlu, S. Grabowsky, G. Yücesan, J. Beckmann

Tetrahedral Tetraphosphoric Acids. New Building Blocks in Supramolecular Chemistry.

Cryst. Growth Des. 201515, 4925-4931.

pdf   www


T. H. Schneider, M. Rieger, K. Ansorg, A. N. Sobolev, T. Schirmeister, B. Engels, S. Grabowsky

Vinyl sulfone building blocks in covalently reversible reactions with thiols.

New J. Chem. 201539, 5841–5853.

pdf   www


M. W. Shi, A. N. Sobolev, T. Schirmeister, B. Engels, T. C. Schmidt, P. Luger, S. Mebs, B. Dittrich, Y.-S. Chen, J. M. Bak, D. Jayatilaka, C. S. Bond, M. J. Turner, S. G. Stewart, M. A. Spackman, S. Grabowsky

Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c).

New J. Chem. 201539, 1628–1633.

pdf   www


P. L. Ayers, R. J. Boyd, P. Bultinck, M. Caffarel, R. Carbo-Dorca, Mauro Causa, J. Cioslowski, J. Contreras-Garcia, D. L. Cooper, P. Coppens, C. Gatti, S. Grabowsky, P. Lazzeretti, P. Macchi, A. M. Pendas, P. L. A. Popelier, K. Ruedenberg, H. Rzepa, A. Savin, A. Sax, W. H. E. Schwarz, S. Shahbazian, B. Silvi, Miquel Sola, V. Tsirelson

Six questions on topology in theoretical chemistry.

Comput. Theor. Chem. 20151053, 2–16.

pdf   www



M. J. Turner, S. Grabowsky, D. Jayatilaka, M. A. Spackman

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.

J. Phys. Chem. Lett. 20145, 4249–4255.

pdf   www


M. Woinska, D. Jayatilaka, M. A. Spackman, A. J. Edwards, P. M. Dominiak, K. Wozniak, E. Nishibori, K. Sugimoto, S. Grabowsky

Hirshfeld atom refinement for modelling strong hydrogen bonds.

Acta Cryst. A 201470, 483–498.

pdf   www


S. C. Capelli, H.-B. Bürgi, B. Dittrich, S. Grabowsky, D. Jayatilaka

Hirshfeld atom refinement.

IUCrJ 20141, 361–379.

pdf   www


O. Mallow, J. Bolsinger, P. Finke, M. Hesse, Y.-S. Chen, A. Duthie, S. Grabowsky, P. Luger, S. Mebs, J. Beckmann

Oxygen Transfer from an Intramolecularly Coordinated Diaryltellurium Oxide to Acetonitrile. Formation and Combined AIM and ELI-D Analysis of a Novel Diaryltellurium Acetimidate.

J. Am. Chem. Soc. 2014136, 10870–10873.

pdf   www


J. Lübben, C. Volkmann, S. Grabowsky, A. Edwards, W. Morgenroth, F. P. A. Fabbiani, G. M. Sheldrick, B. Dittrich

On the temperature dependence of H-Uiso in the riding hydrogen model.

Acta Cryst. A 201470, 309–3016.

pdf   www


E. J. Chan, S. Grabowsky, J. M. Harrowfield, M. W. Shi, B. W. Skelton, A. N. Sobolev, A. H. White

Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts.

Cryst. Eng. Comm. 201416, 4508–4538.

pdf   www



J. Beckmann, T. G. Do, S. Grabowsky, E. Hupf, E. Lork, S. Mebs

Peri-Interactions in 8-Diphenylphosphino-1-bromonaphthalene, 6-Diphenylphosphino-5-bromoacenaphthene and Derivatives.

Z. Anorg. Allg. Chem. 2013639, 2233–2249.

pdf   www


S. Grabowsky, D. Jayatilaka, R. F. Fink, T. Schirmeister, B. Engels

Can experimental electron-density studies be used as a tool to predict biologically relevant properties of low-molecular weight enzyme ligands?

Z. Anorg. Allg. Chem. 2013639, 1905–1921.

pdf   www


J. M. Bak, Effendy, S. Grabowsky, L. F. Lindoy, J. R. Price, B. W. Skelton, A. H. White

True and quasi-isomorphism in tetrakis(acetonitrile)coinage metal(I) salts.

Cryst. Eng. Comm. 201315, 1125–1138.

pdf   www



S. Mebs, M. A. Chilleck, S. Grabowsky, T. Braun

Hapticity Uncovered: Real-Space Bonding Indicators for Zincocene Chemistry.

Chem. Eur. J. 201218, 11647–11661.

pdf   www


S. Grabowsky, J. Beckmann, P. Luger

The Nature of Hydrogen Bonding Involving the Siloxane Group.

Aust. J. Chem. 201265, 785–795.

pdf   www


S. Grabowsky, P. Luger, J. Buschmann, T. Schneider, T. Schirmeister, A. N. Sobolev, D. Jayatilaka

The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X-ray Diffraction Data.

Angew. Chem. Int. Ed. 201251, 6776–6779.

pdf   www


S. Grabowsky, P. M. Dean, B. W. Skelton, A. N. Sobolev, M. A. Spackman, A. H. White

Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation.

Cryst. Eng. Comm. 201214, 1083–1093.

pdf   www



L. Chęcińska, S. Grabowsky, M. Malecka, A. J. Rybarczyk-Pirek, A. Jozwiak,C. Paulmann, P. Luger

Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions.

Acta. Cryst. B 201167, 569–581.

pdf   www


S. Grabowsky, M. Weber, D. Jayatilaka, Y.-S. Chen, M. T. Grabowski, R. Brehme, M. Hesse, T. Schirmeister, P. Luger

Reactivity Differences between alpha,beta-Unsaturated Carbonyls and Hydrazones Investigated by Experimental and Theoretical Electron Density and Electron Localizability Analyses.

J. Phys. Chem. A 2011115, 12715–12732.

pdf   www


M. Weber, S. Grabowsky, A. Hazra, S. Naskar, S. Banerjee, N. B. Mondal, P. Luger

Electron Density of Two Bioactive Oligocyclic Indole and Oxindole Derivatives Obtained from Low-Order X-Ray Data and Invariom Application.

Chem. Asian J. 20116, 1390–1397.

pdf   www


S. Mebs, R. Kalinowski, S. Grabowsky, D. Förster, R. Kickbusch, E. Justus, W. Morgenroth, C. Paulmann, P. Luger, D. Gabel, D. Lentz

Charge Transfer via the Dative N-B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes.

J. Phys. Chem. A 2011115, 1385–1395.

pdf   www


S. Grabowsky, T. Schirmeister, C. Paulmann, T. Pfeuffer, P. Luger

Effect of Electron-Withdrawing Substituents on the Epoxide Ring – An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives.

J. Org. Chem. 201176, 1305–1318.

pdf   www


S. Mebs, R. Kalinowski, S. Grabowsky, D. Förster, R. Kickbusch, E. Justus, W. Morgenroth, C. Paulmann, P. Luger, D. Gabel, D. Lentz

Real Space Indicators for Chemical Bonding. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes.

Inorg. Chem. 201150, 90–103.

pdf   www



S. Grabowsky, D. Jayatilaka, S. Mebs, P. Luger

The Electron Localizability Indicator from X-Ray Diffraction Data – A First Application to a Series of Epoxide Derivatives.

Chem. Eur. J. 201016, 12818–12821.

pdf   www


S. Mebs, S. Grabowsky, D. Förster, R. Kickbusch, M. Hartl, L. L. Daemen, W. Morgenroth, P. Luger, B. Paulus, D. Lentz

Charge Transfer via the Dative N-B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Small Lewis Acid-Base Adducts.

J. Phys. Chem. A 2010114, 10185–10196.

pdf   www


S. Grabowsky, M. Weber, Y.-S. Chen, D. Lentz, B. M. Schmidt, M. Hesse, P. Luger

Electron Density of Corannulene from Synchrotron Data at 12 K, Comparison with Fullerenes.

Z. Naturforsch. B 201065, 452–460.

pdf   www



B. Dittrich, M. Weber, R. Kalinowski, S. Grabowsky, C. B. Hübschle, P. Luger

How to easily replace the independent atom model – the example of bergenin, a potential anti-HIV agent of traditional Asian medicine.

Acta Cryst. B 200965, 749–756.

pdf   www


S. Grabowsky, R. Kalinowski, M. Weber, D. Förster, C. Paulmann, P. Luger

Transferability and reproducibility in electron-density studies – bond topological and atomic properties of tripeptides of the type L-alanyl-X-L-alanine.

Acta Cryst. B 200965, 488–501.

pdf   www


S. Grabowsky, M. F. Hesse, C. Paulmann, P. Luger, J. Beckmann

How to Make the Ionic Si-O Bond More Covalent and the Si-O-Si Linkage a Better Acceptor for Hydrogen Bonding.

Inorg. Chem. 200948, 4384–7393.

pdf   www



C. B. Hübschle, B. Dittrich, S. Grabowsky, M. Messerschmidt, P. Luger

Comparative experimental electron density and electron localization function studyof thymidine based on 20 K X-ray diffraction data.

Acta Cryst. B 200864, 363–374.

pdf   www


S. Grabowsky, T. Pfeuffer, W. Morgenroth, C. Paulmann, T. Schirmeister, P. Luger

A Comparative Study on the Experimentally Derived Electron Densities of three Protease Inhibitor Model Compounds.

Org. Biomol. Chem. 20086, 2295–2307.

pdf   www


S. Grabowsky, M. Weber, J. Buschmann, P. Luger

Experimental electron density study of ethylene oxide at 100K.

Acta Cryst. B 200864, 397–400.

pdf   www



S. Grabowsky, T. Pfeuffer, L. Chęcińska, M. Weber, W. Morgenroth, P. Luger, T. Schirmeister

Electron-Density Determination of Electrophilic Building Blocks as Model Compounds for Protease Inhibitors.

Eur. J. Org. Chem. 200717, 2759–2768.

pdf   www


J. Beckmann, S. Grabowsky

Supramolecular Silanol Chemistry in the Gas Phase. Topological (AIM) and Population (NBO) Analyses of Hydrogen-Bonded Complexes between H 3 SiOH and Selected O- and N-Acceptor Molecules.

J. Phys. Chem. A 2007111, 2011–2019.

pdf   www


© WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
© WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
© John Wiley & Sons, Inc.
© John Wiley & Sons, Inc.
© John Wiley & Sons Ltd
© WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim