
PD Dr. Simon Grabowsky
Research Group Leader / Forschungsgruppenleiter
Departement für Chemie, Biochemie und Pharmazie
- Telefon
- +41 31 631 42 81
- Telefon2
- +41 31 631 43 61 (Forschungsgruppen-Sekretariat)
- simon.grabowsky@dcb.unibe.ch
- Büro
- N232 / N232a
- Postadresse
- Freiestrasse 3
CH - 3012 Bern
Research

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.
CV
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
Education
- 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
Publications
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):
2021
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
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
2020
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
2019
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
2018
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
2017
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
2016
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
2015
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
2014
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
2013
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
2012
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
2011
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
2010
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
2009
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
2008
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
2007
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
Team
Technicians

- Name / Titel
- Dr. Michał Andrzejewski
- Funktion
- Technician
- michal.andrzejewski@dcb.unibe.ch
- Telefon
- +41 31 631 42 73

- Name / Titel
- Dr. Lorraine Andrade Malaspina
- Funktion
- Technician
- lorraine.malaspina@dcb.unibe.ch
- Telefon
- +41 31 631 42 73
Postdocs

- Name / Titel
- Dr. Florian Kleemiß
- Funktion
- Post-doc
- florian.kleemiss@dcb.unibe.ch
- Telefon
- +41 31 631 42 73

- Name / Titel
- Dr. Ravish Sankolli
- Funktion
- Post-doc
- ravish.sankolli@dcb.unibe.ch
- Telefon
- +41 31 631 42 73
Alumni
Unviersity of Bern
- Vasyl Stotskyi
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
now at the 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
now at the 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
Teaching / Lehre
Frühjahr 2021
Quantenchemie (mit Prof Dr. Natalie Banerji) - Vorlesung für Bachelor-Studenten: ILIAS (Login nötig)
Herbst 2020/2021
Inorganic Chemistry I (with Prof Dr Eva Hevia Freire) - undergraduate course, lectures: ILIAS (login required)
Inorganic Chemistry II (in groups) - undergraduate course, lab class: ILIAS (login required)
Chemical Crystallography - graduate course, lectures : ILIAS (login required)
Symmetrielehre (mit Prof. Dr. Natalie Banerji) - Vorlesung für Bachelor-Studenten: ILIAS (Login nötig)
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
Societies and Organisations
Vice Chair of Special Interest Group 2 (Quantum Crystallography) of the European Crystallographic Association
Board Member of the Swiss Society for Crystallography
Treasurer of Bernse Chemical Society
Member of
Gesellschaft Deutscher Chemiker (GDCh)
Schweizerische Gesellschaft für Kristallographie
Deutsche Gesellschaft für Kristallographie (DGK)
European Crystallographic Association (ECA)
Crystallography Service
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.