New Book

Available now: Simon Grabowsky's edited volume "Complementary Bonding Analysis" gives an up-to-date overview of the different concepts and methods to describe chemical bonds, including software examples.

Our main field of research is method development in quantum crystallography and application of the new methods to bonding analysis in inorganic and bio-organic chemistry.


Research Associate

PhD Student


Unviersity of Bern

  • Dr Ravish Sankolli
  • Dr Michał Andrzejewski
    now at Paul Scherrer Institute PSI
  • Dr Florian Kleemiß
    now at the University of Regensburg
  • Vasyl Stotskyi
    now at Paul Scherrer Institute PSI

University of Bremen

  • Dr Pim Puylaert
    now at the University of Bremen
  • Arta Safari
  • Dr Malte Fugel
    now at TÜV Nord, Hanover
  • Dr Rumpa Pal
    subsequently University of Tsukuba
  • Erna Wieduwilt
    now at the University of Lorraine
  • Justin Bergmann
    now at Lund University
  • Anneke Dittmer
    now at MPI für Kohlenforschung, Mülheim an der Ruhr
  • Dr Maksym Ponomarenko
  • Dr Emanuel Hupf
    now at the University of Bremen
  • Dr Maxie F. Hesse
    subsequently University of Bremen

The University of Western Australia

  • Mingwen Shi
  • Dr Joanna M. Krzeszczakowska, née Bąk
    now at Jozef Poniatowski Fifth Secondary Comprehensive School, Warsaw


Our main field of research is method development in quantum crystallography and application of the new methods to bonding analysis in inorganic and bio-organic chemistry.

Method Development: X-ray Wavefunction Refinement

Conventional methods for structure determination using single-crystal X-ray diffraction data neglect the deformation of the valence electron density, but only model atoms with spherical electron densities. However, it is exactly those valence deformations into bonding and lone-pair regions that are the heart of chemistry. Therefore methods were developed to determine the total electron density experimentally (multipole model, maximum entropy methods), which are unfortunately only accessible to experts. Our new method X-ray wavefunction refinement (XWR) employs quantum chemistry in order to interpret the diffraction experiment in a simple fashion. Its first step Hirshfeld Atom Refinement (HAR) makes localisation of hydrogen atoms from the X-ray data as precise and accurate as from neutron-diffraction data. The second step X-ray constrained wavefunction (XCW) fitting allows to extract crystal field effects, electron correlation and relativistic effects from the experimental data. We continuously improve XWR and work on a corresponding software (HARt implemented into Olex2).

Relativistic Effects in the Electron Density

In order to extract relativistic effects with our new method XWR from single-crystal X-ray diffraction data, we synthesise and crystallise organo-metallic molecular compounds bearing heavy elements of the 6th period (e.g., Pt, Au, Hg, Tl, Pb, Bi). Crystal quality must be exceedingly good, so that ultra-high resolution data sets can be measured at the synchrotron SPring-8 in Japan at very low temperatures (< 20K). Subsequently, the data are treated with the method IOTC (infinit order two component) during the crystallographic refinement. Moreover, we carry out many theoretical calculations on test molecules in order to separate effects such as electron correlation, polarisation, core deformation and relativistics from each other.

Eectron-Density – Property Relationships in Inorganic Chemistry

We synthesise systematic arrays of compounds that only vary in a single substituent in order to correlate geometric with electron-density parameters across the array. This way, reactions or other chemical processes can be simluated through static crystallographic snapshots along a pseudo-coordinate. Each of these snapshots exhibits a complete experimental electron-density study so that deep insights into the electronic nature of the processes can be gained. Currently we work on penta-coordinated silyl naphtalene compounds peri-substituted with amines that represent an attacking group in a nucleophilic substitution reaction with the varying substituent at the silicon atom representing the leaving group. Other compounds of recent interest are siloxanes where we investigate the change of basicity relative to the Si-O-Si bond angle. The concept can be extended to many other systems and chemical processes.

Academic Positions

  • since 08/2019: Research Group Leader and Privatdozent at the Department of Chemistry, Biochemistry and Pharmaceutical Sciences at the University of Bern
  • 10/2015 – 07/2019: Extraordinary Professor at the University of Bremen
  • 09/2014 – 07/2019: Emmy Noether Research Group Leader at the University of Bremen
  • 01/2014 – 08/2014: Assistant Research Professor at the University of Western Australia
  • 01/2011 – 01/2014: Australian Postdoctoral Fellow at the University of Western Australia
  • 10/2006 – 12/2010: Research assistent at the Free University of Berlin


  • 10/2019: Habilitation in Physical Chemistry (venia docendi) at the University of Bern
  • 04/2019: Habilitation in Physical Chemistry (venia legendi) at the University of Bremen
  • 10/2006 – 12/2010: Doctoral studies and dissertation (Prof Dr Peter Luger): "New Methods in the Analysis of Electron Density and Electron Localizability - Applications to X-O-X Systems (X = C, Si)", Free University of Berlin
  • 10/2001 – 09/2006: Studies of chemistry (diploma) at the Free University of Berlin

Societies and Organisations


For a full list of publications, also see:
Researcher ID: H-6014-2012
ORCID: 0000-0002-3377-9474

Publications recorded in BORIS (Bern Open Repository and Information System): 

Jump to: 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007


Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon (2021). Accurate crystal structures and chemical properties from NoSpherA2. Chemical Science, 12(5), pp. 1675-1692. The Royal Society of Chemistry 10.1039/d0sc05526c

Holsten, Sebastian; Malaspina, Lorraine A.; Kleemiss, Florian; Mebs, Stefan; Hupf, Emanuel; Grabowsky, Simon; Beckmann, Jens (2021). Different Reactivities of (5-Ph 2 P-Ace-6-) 2 MeSiH toward the Rhodium(I) Chlorides [(C 2 H 4 ) 2 RhCl] 2 and [(CO) 2 RhCl] 2 . Hirshfeld Atom Refinement of a Rh–H···Si Interaction. Organometallics, 40(13), pp. 2027-2038. American Chemical Society 10.1021/acs.organomet.0c00804

Fugel, Malte; Dittmer, Anneke; Kleemiss, Florian; Grabowsky, Simon (2021). On the Role of Hydrogen Bonding in Gas-Phase S N 2 Reactions at Silicon. Journal of physical chemistry. A, 125(19), pp. 4070-4078. American Chemical Society 10.1021/acs.jpca.1c00601

Schwickert, Kevin; Andrzejewski, Michal; Grabowsky, Simon; Schirmeister, Tanja (2021). Synthesis, X-ray Structure Determination, and Comprehensive Photochemical Characterization of (Trifluoromethyl)diazirine-Containing TRPML1 Ligands. The Journal of organic chemistry, 86(9), pp. 6169-6183. American Chemical Society 10.1021/acs.joc.0c02993

Kleemiss, Florian; Wieduwilt, Erna K.; Hupf, Emanuel; Shi, Ming W.; Stewart, Scott G.; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Schirmeister, Tanja; Schmidt, Thomas C.; Engels, Bernd; Grabowsky, Simon (2021). Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules. Chemistry - a European journal, 27(10), pp. 3407-3419. Wiley-VCH 10.1002/chem.202003978

Podhorský, Michal; Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon (2021). HgH 2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction. Acta Crystallographica Section A Foundations and Advances, 77(1), pp. 54-66. International Union of Crystallography 10.1107/S2053273320014837

Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon (2021). The advanced treatment of hydrogen bonding in quantum crystallography. Journal of applied crystallography, 54(3), pp. 718-729. Wiley 10.1107/S1600576721001126

Malaspina, Lorraine A.; Genoni, Alessandro; Grabowsky, Simon (2021). lamaGOET : an interface for quantum crystallography. Journal of applied crystallography, 54(3), pp. 987-995. Wiley 10.1107/S1600576721002545

Pawlędzio, Sylwia; Malinska, Maura; Woińska, Magdalena; Wojciechowski, Jakub; Malaspina, Lorraine Andrade; Kleemiss, Florian; Grabowsky, Simon; Woźniak, Krzysztof (2021). Relativistic Hirshfeld atom refinement of an organo-gold(I) compound. IUCrJ, 8(4), pp. 608-620. International Union of Crystallography 10.1107/S2052252521004541


Kleemiss, Florian (2020). Development of Quantum-Crystallographic Methods for Chemical and Biochemical Applications (Unpublished). (Dissertation, Universität Bern, Departement für Chemie und Biochemie)

Meyer, Fabio; Hupf, Emanuel; Lork, Enno; Grabowsky, Simon; Mebs, Stefan; Beckmann, Jens (2020). Bis(6-diphenylphosphino-acenaphth-5-yl)sulfoxide. A New Ligand for Late Transition Metal Complexes. European journal of inorganic chemistry, 2020(40), pp. 3829-3836. Wiley-VCH 10.1002/ejic.202000610

Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens (2020). Sila-Ibuprofen. Journal of medicinal chemistry, 63(21), pp. 12614-12622. American Chemical Society 10.1021/acs.jmedchem.0c00813

Damgaard-Møller, Emil; Krause, Lennard; Lassen, Helene; Malaspina, Lorraine A.; Grabowsky, Simon; Bamberger, Heiko; McGuire, Jake; Miras, Haralampos N.; Sproules, Stephen; Overgaard, Jacob (2020). Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound: A Charge Density and Correlated Ab Initio Electronic Structure Study. Inorganic chemistry, 59(18), pp. 13190-13200. American Chemical Society 10.1021/acs.inorgchem.0c01489

Sanjuan-Szklarz, W. Fabiola; Woińska, Magdalena; Domagała, Sławomir; Dominiak, Paulina M.; Grabowsky, Simon; Jayatilaka, Dylan; Gutmann, Matthias; Woźniak, Krzysztof (2020). On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model. IUCrJ, 7(5), pp. 920-933. International Union of Crystallography 10.1107/S2052252520010441

Rohdenburg, Markus; Yang, Zheng; Su, Pei; Bernhardt, Eduard; Yuan, Qinqin; Apra, Edoardo; Grabowsky, Simon; Laskin, Julia; Jenne, Carsten; Wang, Xue-Bin; Warneke, Jonas (2020). Properties of gaseous closo -[B 6 X 6 ] 2− dianions (X = Cl, Br, I). Physical Chemistry Chemical Physics, 22(31), pp. 17713-17724. Royal Society of Chemistry 10.1039/d0cp02581j

Duvinage, Daniel; Lork, Enno; Grabowsky, Simon; Mebs, Stefan; Beckmann, Jens (2020). Synthesis, Structure and Bonding Analysis of the Zwitterionic PPP-Pincer Complex (6-Ph2P-Ace-5-)2P(O)AuCl2. Crystals, 10(7), p. 564. Molecular Diversity Preservation International MDPI 10.3390/cryst10070564

Pal, Rumpa; Jelsch, Christian; Malaspina, Lorraine A.; Edwards, Alison J.; Murshed, M. Mangir; Grabowsky, Simon (2020). Syn and anti polymorphs of 2,6-dimethoxy benzoic acid and its molecular and ionic cocrystals: Structural analysis and energetic perspective. Journal of Molecular Structure, 1221, p. 128721. Elsevier 10.1016/j.molstruc.2020.128721

Malaspina, Lorraine A.; Hoser, Anna A.; Edwards, Alison J.; Woińska, Magdalena; Turner, Michael J.; Price, Jason R.; Sugimoto, Kunihisa; Nishibori, Eiji; Bürgi, Hans-Beat; Jayatilaka, Dylan; Grabowsky, Simon (2020). Hydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density. CrystEngComm, 22(28), pp. 4778-4789. Royal Society of Chemistry 10.1039/d0ce00378f

Mayer, Martin; Rohdenburg, Markus; van Lessen, Valentin; Nierstenhöfer, Marc C.; Aprà, Edoardo; Grabowsky, Simon; Asmis, Knut R.; Jenne, Carsten; Warneke, Jonas (2020). First steps towards a stable neon compound: observation and bonding analysis of [B 12 (CN) 11 Ne] −. Chemical communications, 56(33), pp. 4591-4594. Royal Society of Chemistry 10.1039/d0cc01423k

Schlüter, Dirk; Kleemiss, Florian; Fugel, Malte; Lork, Enno; Sugimoto, Kunihisa; Grabowsky, Simon; Harmer, Jeffrey R.; Vogt, Matthias (2020). Non‐Oxido‐Vanadium(IV) Metalloradical Complexes with Bidentate 1,2‐Dithienylethene Ligands – Observation of Reversible Cyclization of the Ligand Scaffold in Solution. Chemistry - a European journal, 26(6), pp. 1335-1343. Wiley-VCH 10.1002/chem.201904103

Grabowsky, Simon; White, Allan H.; Healy, Peter C.; Lapere, Kim M.; Ng, Seik Weng; Skelton, Brian W.; Wild, Duncan A.; Bowmaker, Graham A.; Hanna, John V. (2020). Solid-State NMR, X-Ray Diffraction, and Theoretical Studies of Neutral Mononuclear Molecular Bis(triphenylphosphine)silver(i) Mono-Carboxylate and -Nitrate Systems. Australian journal of chemistry, 73(6), p. 556. CSIRO Publishing 10.1071/CH19616

Wieduwilt, Erna K.; Macetti, Giovanni; Malaspina, Lorraine A.; Jayatilaka, Dylan; Grabowsky, Simon; Genoni, Alessandro (2020). Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal. Journal of Molecular Structure, 1209, p. 127934. Elsevier 10.1016/j.molstruc.2020.127934

Grabowsky, Simon; Genoni, Alessandro; Thomas, Sajesh P.; Jayatilaka, Dylan (2020). The Advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Structure Refinement and Wavefunction Fitting. In: Mingos, D. Michael P.; Raithby, Paul R. (eds.) 21st Century Challenges in Chemical Crystallography II: Structural Correlations and Data Interpretation. Structure and Bonding: Vol. 186 (pp. 65-144). Cham: Springer International Publishing 10.1007/430_2020_62


Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F.; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro (2019). Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy. The journal of physical chemistry letters, 10(22), pp. 6973-6982. American Chemical Society 10.1021/acs.jpclett.9b02646

Fugel, Malte; Ponomarenko, Maksym V.; Hesse, Maxie F.; Malaspina, Lorraine A.; Kleemiss, Florian; Sugimoto, Kunihisa; Genoni, Alessandro; Röschenthaler, Gerd-Volker; Grabowsky, Simon (2019). Complementary bonding analysis of the N–Si interaction in pentacoordinated silicon compounds using quantum crystallography. Dalton transactions, 48(43), pp. 16330-16339. Royal Society of Chemistry 10.1039/C9DT02772F

Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon (2019). Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement. Acta Crystallographica Section A Foundations and Advances, 75(5), pp. 705-717. International Union of Crystallography 10.1107/S2053273319008027

Yanai, Hikaru; Suzuki, Takumi; Kleemiss, Florian; Fukaya, Haruhiko; Dobashi, Yasuo; Malaspina, Lorraine A.; Grabowsky, Simon; Matsumoto, Takashi (2019). Chemical Bonding in Polarised Push-Pull Ethylenes. Angewandte Chemie (International ed.), 58(26), pp. 8839-8844. Wiley-VCH 10.1002/anie.201904176

Mayer, Martin; van Lessen, Valentin; Rohdenburg, Markus; Hou, Gao-Lei; Yang, Zheng; Exner, Rüdiger M.; Aprà, Edoardo; Azov, Vladimir A.; Grabowsky, Simon; Xantheas, Sotiris S.; Asmis, Knut R.; Wang, Xue-Bin; Jenne, Carsten; Warneke, Jonas (2019). Rational design of an argon-binding superelectrophilic anion. Proceedings of the National Academy of Sciences of the United States of America - PNAS, 116(17), pp. 8167-8172. National Academy of Sciences NAS 10.1073/pnas.1820812116

Fugel, Malte; Malaspina, Lorraine A.; Pal, Rumpa; Thomas, Sajesh P.; Shi, Ming W.; Spackman, Mark A.; Sugimoto, Kunihisa; Grabowsky, Simon (2019). Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent? Chemistry - a European journal, 25(26), pp. 6523-6532. Wiley-VCH 10.1002/chem.201806247

Köhling, Jonas; Kozel, Volodymyr; Jovanov, Vladislav; Pajkert, Romana; Tverdomed, Sergey N.; Gridenco, Oleg; Fugel, Malte; Grabowsky, Simon; Röschenthaler, Gerd-Volker; Wagner, Veit (2019). Synthesis and Characterization of Oxazaborinin Phosphonate for Blue OLED Emitter Applications. ChemPhysChem, 20(5), pp. 665-671. Wiley-VCH 10.1002/cphc.201801087

Hupf, Emanuel; Malaspina, Lorraine A.; Holsten, Sebastian; Kleemiss, Florian; Edwards, Alison J.; Price, Jason R.; Kozich, Valeri; Heyne, Karsten; Mebs, Stefan; Grabowsky, Simon; Beckmann, Jens (2019). Proximity Enforced Agostic Interactions Involving Closed-Shell Coinage Metal Ions. Inorganic chemistry, 58(24), pp. 16372-16378. American Chemical Society 10.1021/acs.inorgchem.9b01845


Ramirez y Medina, Isabel-Maria; Rohdenburg, Markus; Mostaghimi, Farzin; Grabowsky, Simon; Swiderek, Petra; Beckmann, Jens; Hoffmann, Jonas; Dorcet, Vincent; Hissler, Muriel; Staubitz, Anne (2018). Tuning the Optoelectronic Properties of Stannoles by the Judicious Choice of the Organic Substituents. Inorganic chemistry, 57(20), pp. 12562-12575. American Chemical Society 10.1021/acs.inorgchem.8b01649

Grabowsky, Simon; Mallow, Ole; Pal, Rumpa; Pergandé, Yves; Lork, Enno; Näther, Christian; Beckmann, Jens (2018). Conformational trimorphism of bis(2,6-dimesitylphenyl)ditelluride. Zeitschrift für Kristallographie - Crystalline Materials, 233(9-10), pp. 707-721. De Gruyter 10.1515/zkri-2018-2077

Fugel, Malte; Hesse, Maxie F.; Pal, Rumpa; Beckmann, Jens; Jayatilaka, Dylan; Turner, Michael J.; Karton, Amir; Bultinck, Patrick; Chandler, Graham S.; Grabowsky, Simon (2018). Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si−O Bond Character and Basicity of Siloxanes. Chemistry - a European journal, 24(57), pp. 15275-15286. Wiley-VCH 10.1002/chem.201802197

Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N. (2018). Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis. Journal of physical chemistry. A, 122(14), pp. 3665-3679. American Chemical Society 10.1021/acs.jpca.7b10939

Pal, Rumpa; Mebs, Stefan; Shi, Ming W.; Jayatilaka, Dylan; Krzeszczakowska, Joanna M.; Malaspina, Lorraine A.; Wiecko, Michal; Luger, Peter; Hesse, Malte; Chen, Yu-Sheng; Beckmann, Jens; Grabowsky, Simon (2018). Linear MgCp*2 vs Bent CaCp*2 : London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C–H···Ca Interactions. Inorganic chemistry, 57(9), pp. 4906-4920. American Chemical Society 10.1021/acs.inorgchem.7b03079

Fugel, Malte; Beckmann, Jens; Jayatilaka, Dylan; Gibbs, Gerald V.; Grabowsky, Simon (2018). A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element−Oxygen Bond of Hydroxides HnXOH. Chemistry - a European journal, 24(23), pp. 6248-6261. Wiley-VCH 10.1002/chem.201800453

Fugel, Malte; Kleemiss, Florian; Malaspina, Lorraine A.; Pal, Rumpa; Spackman, Peter R.; Jayatilaka, Dylan; Grabowsky, Simon (2018). Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis. Australian journal of chemistry, 71(4), pp. 227-237. CSIRO Publishing 10.1071/CH17583


Woińska, Magdalena; Jayatilaka, Dylan; Dittrich, Birger; Flaig, Ralf; Luger, Peter; Woźniak, Krzysztof; Dominiak, Paulina M.; Grabowsky, Simon (2017). Validation of X-ray Wavefunction Refinement. ChemPhysChem, 18(23), pp. 3334-3351. Wiley-VCH 10.1002/cphc.201700810

Pushkarevsky, Nikolay A.; Petrov, Pavel A.; Grigoriev, Denis S.; Smolentsev, Anton I.; Lee, Lucia M.; Kleemiss, Florian; Salnikov, Georgy E.; Konchenko, Sergey N.; Vargas-Baca, Ignacio; Grabowsky, Simon; Beckmann, Jens; Zibarev, Andrey V. (2017). Nature of Bonding in Donor-Acceptor Interactions Exemplified by Complexes of N-Heterocyclic Carbenes with 1,2,5-Telluradiazoles. Chemistry - a European journal, 23(46), pp. 10987-10991. Wiley-VCH 10.1002/chem.201703018

Malaspina, Lorraine A.; White, Allan H.; Wege, Dieter; Tolmie, Michael B.; Skelton, Brian W.; Grabowsky, Simon (2017). Tautomerism in acyl-pyrazolones and in a novel photolysis product—importance and impact of the accurate localization of hydrogen atoms in crystal structures. Structural chemistry, 28(5), pp. 1343-1357. Springer 10.1007/s11224-017-1005-0

Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon (2017). Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations. Crystal growth & design, 17(7), pp. 3812-3825. American Chemical Society 10.1021/acs.cgd.7b00390

Hupf, Emanuel; Olaru, Marian; Raţ, Ciprian I.; Fugel, Malte; Hübschle, Christian B.; Lork, Enno; Grabowsky, Simon; Mebs, Stefan; Beckmann, Jens (2017). Mapping the Trajectory of Nucleophilic Substitution at Silicon Using a peri-Substituted Acenaphthyl Scaffold. Chemistry - a European journal, 23(44), pp. 10568-10579. Wiley-VCH 10.1002/chem.201700992

Rohdenburg, Markus; Mayer, Martin; Grellmann, Max; Jenne, Carsten; Borrmann, Tobias; Kleemiss, Florian; Azov, Vladimir A.; Asmis, Knut R.; Grabowsky, Simon; Warneke, Jonas (2017). Superelectrophilic Behavior of an Anion Demonstrated by the Spontaneous Binding of Noble Gases to [B 12 Cl 11] −. Angewandte Chemie (International ed.), 56(27), pp. 7980-7985. Wiley-VCH 10.1002/anie.201702237

Grabowsky, Simon; Genoni, Alessandro; Bürgi, Hans-Beat (2017). Quantum crystallography. Chemical Science, 8(6), pp. 4159-4176. The Royal Society of Chemistry 10.1039/c6sc05504d

Bulut, Aysun; Wörle, Michael; Zorlu, Yunus; Kirpi, Erdogan; Kurt, Huseyin; Zubieta, Jon; Grabowsky, Simon; Beckmann, Jens; Yücesan, Gündoğ (2017). A potential Cu/V-organophosphonate platform for tailored void spaces via terpyridine mold casting. Acta crystallographica Section B, 73(2), pp. 296-303. International Union of Crystallography 10.1107/S2052520617000245

Shi, Ming W.; Stewart, Scott G.; Sobolev, Alexandre N.; Dittrich, Birger; Schirmeister, Tanja; Luger, Peter; Hesse, Malte; Chen, Yu-Sheng; Spackman, Peter R.; Spackman, Mark A.; Grabowsky, Simon (2017). Approaching an experimental electron density model of the biologically active trans-epoxysuccinyl amide group-Substituent effects vs. crystal packing. Journal of physical organic chemistry, 30(11), e3683. Wiley 10.1002/poc.3683

Chulanova, Elena A.; Pritchina, Elena A.; Malaspina, Lorraine A.; Grabowsky, Simon; Mostaghimi, Farzin; Beckmann, Jens; Bagryanskaya, Irina Yu.; Shakhova, Margarita V.; Konstantinova, Lidia S.; Rakitin, Oleg A.; Gritsan, Nina P.; Zibarev, Andrey V. (2017). New Charge-Transfer Complexes with 1,2,5-Thiadiazoles as Both Electron Acceptors and Donors Featuring an Unprecedented Addition Reaction. Chemistry - a European journal, 23(4), pp. 852-864. Wiley-VCH 10.1002/chem.201604121


Grabowsky, Simon (2016). Das Wechselspiel von Theorie und Kristallographie. Nachrichten aus der Chemie, 64(12), pp. 1155-1158. Wiley-VCH 10.1002/nadc.20164052794

Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon (2016). Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth. Journal of physical chemistry. A, 120(33), pp. 6650-6669. American Chemical Society 10.1021/acs.jpca.6b05769

Ponomarenko, Maksym V.; Grabowsky, Simon; Pal, Rumpa; Röschenthaler, Gerd-Volker; Fokin, Andrey A. (2016). SF5 -Enolates in Ti(IV)-Mediated Aldol Reactions. Journal of organic chemistry, 81(15), pp. 6783-6791. American Chemical Society 10.1021/acs.joc.6b00946

Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M.; Woźniak, Krzysztof; Jayatilaka, Dylan (2016). Hydrogen atoms can be located accurately and precisely by x-ray crystallography. Science Advances, 2(5), e1600192. American Association for the Advancement of Science 10.1126/sciadv.1600192


Ayers, P. W.; Boyd, R. J.; Bultinck, P; Caffarel, M; Carbo-Dorca, R; Causa, M; Cioslowski, J; Contreras-Garcia, J; Cooper, D. L.; Coppens, P; Gatti, C; Grabowsky, Simon; Lazzeretti, P; Macchi, Piero; Martin Pendas, A; Popelier, P. L. A.; Ruedenberg, K; Rzepa, H; Savin, A; Sax, A; ... (2015). Six Questions on Topology in Theoretical Chemistry. Computational and theoretical chemistry, 1053, pp. 2-16. Elsevier 10.1016/j.comptc.2014.09.028

Schütrumpf, Alexandra; Kirpi, Erdoğan; Bulut, Aysun; Morel, Flavien L.; Ranocchiari, Marco; Lork, Enno; Zorlu, Yunus; Grabowsky, Simon; Yücesan, Gündoğ; Beckmann, Jens (2015). Tetrahedral Tetraphosphonic Acids. New Building Blocks in Supramolecular Chemistry. Crystal growth & design, 15(10), pp. 4925-4931. American Chemical Society 10.1021/acs.cgd.5b00811

Schneider, Thomas H.; Rieger, Max; Ansorg, Kay; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Grabowsky, Simon (2015). Vinyl sulfone building blocks in covalently reversible reactions with thiols. New journal of chemistry, 39(7), pp. 5841-5853. Royal Society of Chemistry 10.1039/C5NJ00368G

Shi, Ming W.; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Schmidt, Thomas C.; Luger, Peter; Mebs, Stefan; Dittrich, Birger; Chen, Yu-Sheng; Bąk, Joanna M.; Jayatilaka, Dylan; Bond, Charles S.; Turner, Michael J.; Stewart, Scott G.; Spackman, Mark A.; Grabowsky, Simon (2015). Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c). New journal of chemistry, 39(3), pp. 1628-1633. Royal Society of Chemistry 10.1039/C4NJ01503G


Turner, Michael J.; Grabowsky, Simon; Jayatilaka, Dylan; Spackman, Mark A. (2014). Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals. The journal of physical chemistry letters, 5(24), pp. 4249-4255. American Chemical Society 10.1021/jz502271c

Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon (2014). Hirshfeld atom refinement for modelling strong hydrogen bonds. Acta Crystallographica Section A Foundations and Advances, 70(5), pp. 483-498. International Union of Crystallography 10.1107/S2053273314012443

Capelli, Silvia C.; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan (2014). Hirshfeld atom refinement. IUCrJ, 1(5), pp. 361-379. International Union of Crystallography 10.1107/S2052252514014845

Mallow, Ole; Bolsinger, Jens; Finke, Pamela; Hesse, Malte; Chen, Yu-Sheng; Duthie, Andrew; Grabowsky, Simon; Luger, Peter; Mebs, Stefan; Beckmann, Jens (2014). Oxygen Transfer from an Intramolecularly Coordinated Diaryltellurium Oxide to Acetonitrile. Formation and Combined AIM and ELI-D Analysis of a Novel Diaryltellurium Acetimidate. Journal of the American Chemical Society, 136(31), pp. 10870-10873. American Chemical Society 10.1021/ja505648x

Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger (2014). On the temperature dependence of H-U iso in the riding hydrogen model. Acta Crystallographica Section A Foundations and Advances, 70(4), pp. 309-316. International Union of Crystallography 10.1107/S2053273314010626

Chan, Eric J.; Grabowsky, Simon; Harrowfield, Jack M.; Shi, Ming W.; Skelton, Brian W.; Sobolev, Alexandre N.; White, Allan H. (2014). Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts. CrystEngComm, 16(21), pp. 4508-4538. Royal Society of Chemistry 10.1039/C4CE00095A


Beckmann, Jens; Do, Truong Giang; Grabowsky, Simon; Hupf, Emanuel; Lork, Enno; Mebs, Stefan (2013). Peri-Interactions in 8-Diphenylphosphino-1-bromonaphthalene, 6-Diphenylphosphino-5-bromoacenaphthene, and Derivatives. Zeitschrift für anorganische und allgemeine Chemie, 639(12-13), pp. 2233-2249. Wiley-VCH 10.1002/zaac.201300272

Grabowsky, Simon; Jayatilaka, Dylan; Fink, Reinhold F.; Schirmeister, Tanja; Engels, Bernd (2013). Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands? Zeitschrift für anorganische und allgemeine Chemie, 639(11), pp. 1905-1921. Wiley-VCH 10.1002/zaac.201200518

Bąk, Joanna M.; Effendy, H.; Grabowsky, Simon; Lindoy, Leonard F.; Price, Jason R.; Skelton, Brian W.; White, Allan H. (2013). True and quasi-isomorphism in tetrakis(acetonitrile)coinage metal(i) salts. CrystEngComm, 15(6), pp. 1125-1138. Royal Society of Chemistry 10.1039/C2CE26824H


Mebs, Stefan; Chilleck, Maren A.; Grabowsky, Simon; Braun, Thomas (2012). Hapticity Uncovered: Real-Space Bonding Indicators for Zincocene Chemistry. Chemistry - a European journal, 18(37), pp. 11647-11661. Wiley-VCH 10.1002/chem.201200870

Grabowsky, Simon; Beckmann, Jens; Luger, Peter (2012). The Nature of Hydrogen Bonding Involving the Siloxane Group. Australian journal of chemistry, 65(7), pp. 785-795. CSIRO Publishing 10.1071/CH11468

Grabowsky, Simon; Luger, Peter; Buschmann, Jürgen; Schneider, Thomas; Schirmeister, Tanja; Sobolev, Alexandre N.; Jayatilaka, Dylan (2012). The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X-ray Diffraction Data. Angewandte Chemie (International ed.), 51(27), pp. 6776-6779. Wiley-VCH 10.1002/anie.201200745

Grabowsky, Simon; Dean, Pamela M.; Skelton, Brian W.; Sobolev, Alexandre N.; Spackman, Mark A.; White, Allan H. (2012). Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation. CrystEngComm, 14(3), pp. 1083-1093. Royal Society of Chemistry 10.1039/C2CE06393J


Chęcińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter (2011). Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions. Acta crystallographica. Section B - Structural science, 67(6), pp. 569-581. Wiley-Blackwell 10.1107/S0108768111041747

Grabowsky, Simon; Weber, Manuela; Jayatilaka, Dylan; Chen, Yu-Sheng; Grabowski, Matthias T.; Brehme, Rainer; Hesse, Malte; Schirmeister, Tanja; Luger, Peter (2011). Reactivity Differences between α,β-Unsaturated Carbonyls and Hydrazones Investigated by Experimental and Theoretical Electron Density and Electron Localizability Analyses. Journal of physical chemistry. A, 115(45), pp. 12715-12732. American Chemical Society 10.1021/jp203677c

Weber, Manuela; Grabowsky, Simon; Hazra, Abhijit; Naskar, Subhendu; Banerjee, Sukdeb; Mondal, Nirup B.; Luger, Peter (2011). Electron Density of Two Bioactive Oligocyclic Indole and Oxindole Derivatives Obtained from Low-Order X-Ray Data and Invariom Application. Chemistry - an Asian journal, 6(6), pp. 1390-1397. Wiley-VCH 10.1002/asia.201000650

Mebs, Stefan; Kalinowski, Roman; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Justus, Eugen; Morgenroth, Wolfgang; Paulmann, Carsten; Luger, Peter; Gabel, Detlef; Lentz, Dieter (2011). Charge Transfer via the Dative N−B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes. Journal of physical chemistry. A, 115(8), pp. 1385-1395. American Chemical Society 10.1021/jp109576a

Grabowsky, Simon; Schirmeister, Tanja; Paulmann, Carsten; Pfeuffer, Thomas; Luger, Peter (2011). Effect of Electron-Withdrawing Substituents on the Epoxide Ring: An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives. Journal of organic chemistry, 76(5), pp. 1305-1318. American Chemical Society 10.1021/jo102125n

Mebs, Stefan; Kalinowski, Roman; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Justus, Eugen; Morgenroth, Wolfgang; Paulmann, Carsten; Luger, Peter; Gabel, Detlef; Lentz, Dieter (2011). Real-Space Indicators for Chemical Bonding. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes. Inorganic chemistry, 50(1), pp. 90-103. American Chemical Society 10.1021/ic1013158


Grabowsky, Simon; Jayatilaka, Dylan; Mebs, Stefan; Luger, Peter (2010). The Electron Localizability Indicator from X-Ray Diffraction Data-A First Application to a Series of Epoxide Derivatives. Chemistry - a European journal, 16(43), pp. 12818-12821. Wiley-VCH 10.1002/chem.201002061

Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter (2010). Charge Transfer via the Dative N−B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Small Lewis Acid−Base Adducts. Journal of physical chemistry. A, 114(37), pp. 10185-10196. American Chemical Society 10.1021/jp100995n

Grabowsky, Simon; Weber, Manuela; Chen, Yu-Sheng; Lentz, Dieter; Schmidt, Bernd M.; Hesse, Malte; Luger, Peter (2010). Electron Density of Corannulene from Synchrotron Data at 12 K, Comparison with Fullerenes. Zeitschrift für Naturforschung B, 65(4), pp. 452-460. de Gruyter 10.1515/znb-2010-0403


Dittrich, Birger; Weber, Manuela; Kalinowski, Roman; Grabowsky, Simon; Hübschle, Christian B.; Luger, Peter (2009). How to easily replace the independent atom model – the example of bergenin, a potential anti-HIV agent of traditional Asian medicine. Acta crystallographica. Section B - Structural science, 65(6), pp. 749-756. Wiley-Blackwell 10.1107/S0108768109046060

Grabowsky, Simon; Kalinowski, Roman; Weber, Manuela; Förster, Diana; Paulmann, Carsten; Luger, Peter (2009). Transferability and reproducibility in electron-density studies – bond-topological and atomic properties of tripeptides of the type L-alanyl-X-L-alanine. Acta crystallographica. Section B - Structural science, 65(4), pp. 488-501. Wiley-Blackwell 10.1107/S0108768109016966

Grabowsky, Simon; Hesse, Maxie F.; Paulmann, Carsten; Luger, Peter; Beckmann, Jens (2009). How to Make the Ionic Si−O Bond More Covalent and the Si−O−Si Linkage a Better Acceptor for Hydrogen Bonding. Inorganic chemistry, 48(10), pp. 4384-4393. American Chemical Society 10.1021/ic900074r


Hübschle, Christian B.; Dittrich, Birger; Grabowsky, Simon; Messerschmidt, Marc; Luger, Peter (2008). Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data. Acta crystallographica. Section B - Structural science, 64(3), pp. 363-374. Wiley-Blackwell 10.1107/S0108768108005776

Grabowsky, Simon; Pfeuffer, Thomas; Morgenroth, Wolfgang; Paulmann, Carsten; Schirmeister, Tanja; Luger, Peter (2008). A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds. Organic & biomolecular chemistry, 6(13), pp. 2295-2307. Royal Society of Chemistry 10.1039/b802831a

Grabowsky, Simon; Weber, Manuela; Buschmann, Jürgen; Luger, Peter (2008). Experimental electron density study of ethylene oxide at 100 K. Acta crystallographica. Section B - Structural science, 64(3), pp. 397-400. Wiley-Blackwell 10.1107/S0108768108010197


Beckmann, Jens; Grabowsky, Simon (2007). 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. Journal of physical chemistry. A, 111(10), pp. 2011-2019. American Chemical Society 10.1021/jp0672712

Grabowsky, Simon; Pfeuffer, Thomas; Chęcińska, Lilianna; Weber, Manuela; Morgenroth, Wolfgang; Luger, Peter; Schirmeister, Tanja (2007). Electron-Density Determination of Electrophilic Building Blocks as Model Compounds for Protease Inhibitors. European journal of organic chemistry, 2007(17), pp. 2759-2768. Wiley-VCH 10.1002/ejoc.200601074

Herbst 2021/2022

Inorganic Chemistry I (with Prof Dr Eva Hevia Freire) - undergraduate course, lectures and excercises

Inorganic Chemistry II (in groups) - undergraduate course, lab class

Chemical Crystallography - graduate course, lectures

Symmetrielehre (mit Prof. Dr. Natalie Banerji) - Vorlesung für Bachelor-Studenten

Frühjahr 2021

Quantenchemie (mit Prof Dr Natalie Banerji) - Vorlesung für Bachelor-Studenten


Universität Bremen

Allgemeine Chemie - Vorlesung für Bachelor-Studenten

Theorie der Chemischen Bindungen - Vorlesung und Übung für Bachelor-Studenten

Anwendung der Theoretischen Chemie - Vorlesung für Master-Studenten

Quantum Crystallography - graduate course, lab

Quantenchemie - Übung für Bachelor-Studenten

The University of Western Australia

Theoretical Chemistry - undergraduate course, tutorials

Structure Determination in Chemistry - undergraduate course, tutorials

Freie Universität Berlin

Mathematik I und II - Übung für Bachelor-Studenten

Single crystal X-ray diffraction

Single crystal X-ray diffraction is a powerful technique, used to study the structure of solids (organic, inorganic or metallorganic). In particular, it provides the type and dimensions of a crystal lattice and the precise positions of atoms in the unit cell. The technique requires single crystal samples (no policrystals, no twinned) of at least 01 x 0.1 x 0.1 mm size. The experiment can be carried out in protected environment in a temperature range 90-400 K. The diffraction experiment normally takes one day of measurement and one day of crystal structure solution and refinement. The ARS team provides a crystallographic information file (cif) for visualisation and analysis, tables of atomic positions and bond distances, full description of the experiment in a format ready for publication.

More on our Analytical Research and Services.

Our service form.


Schynige Platte with our colleagues from Regensburg

After the conference in Fribourg, we took Michael Bodensteiner and Florian Kleemiß (University Regensburg) as well as Michelle Ernst (Heidelberg Institute for Theoretical Studies) as local guide, up to Schynige Platte. After enjoying spectacular views of Eiger, Mönch and (cloudy) Jungfrau, we ended the day with our annual BBQ.


Welcome Sinas!

Sinas Furan from the University of Bremen has joined our team while Ravish Sankolli has finished his project with us. Sinas will look after our lab as research associate. Welcome to Bern!


Group Outing in Areuse Gorge

We had a wonderful day hiking through the magnificient Areuse gorge in Neuchâtel's Jura range.


Farewell and welcome!

While our trusted technician Dr Michał Andrzejewski will join the Paul Scherrer Institute, Yaser Balmohammadi has commenced his PhD studies in our group. We wish both them all the best for their ventures.


New book

Simon Grabowsky's new book "Complementary Bonding Analysis" has arrived in print. Thank you to all contributors for turning the 2019 workshop "Tools of Chemical Bonding" into a fantastic book!


Welcome Ravish!

Ravish Sankolli has joined our team for a post-doc project.


Congratulations Florian!

Florian Kleemiß has successfully defended his thesis in a video conference followed by scientists across four continents.


Sylwia Pawlędzio in Bern

Sylwia Pawlędzio from the University of Warsaw has come to Bern and spoke about her PhD project.


Welcome Lorraine!

Lorraine Andrade Malaspina has joined our group and will work as a technician for the single crystal X-ray diffraction.


Moving to Bern

The group of Prof. Simon Grabowsky will be moving to the DCB at the beginning of August 2019.



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