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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, accepted Article. DOI: 10.1002/anie.201904176


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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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S. Grabowsky, A. Genoni, H.-B. Bürgi

Quantum crystallography.

Chem. Sci. 20178, 4159 - 4176.

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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.

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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.

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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.

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S. Grabowsky 

Das Wechselspiel von Theorie und Kristallographie.

Nachr. Chem. 201664, 1155-1158.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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

Hirshfeld atom refinement.

IUCrJ 20141, 361–379.

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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.

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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.

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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.

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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.

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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.

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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.

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

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

Chem. Eur. J. 201218, 11647–11661.

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S. Grabowsky, J. Beckmann, P. Luger

The Nature of Hydrogen Bonding Involving the Siloxane Group.

Aust. J. Chem. 201265, 785–795.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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

Experimental electron density study of ethylene oxide at 100K.

Acta Cryst. B 200864, 397–400.

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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.

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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.

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