 | Up a level |
Hupf, Emanuel; Kleemiss, Florian; Borrmann, Tobias; Pal, Rumpa; Krzeszczakowska, Joanna M.; Woińska, Magdalena; Jayatilaka, Dylan; Genoni, Alessandro; Grabowsky, Simon (2023). The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials. The journal of chemical physics, 158(12), p. 124103. American Institute of Physics AIP 10.1063/5.0138312
Feige, Felix; Malaspina, Lorraine A.; Kleemiss, Florian; Kögel, Julius F.; Ketkov, Sergey; Hupf, Emanuel; Grabowsky, Simon; Beckmann, Jens (2023). An investigation into the Brønsted acidity of the perfluorinated alkoxy silanes {(F 3 C) 3 CO} 3 SiH and {(F 6 C 5 ) 3 CO} 2 Si(Cl)H. Dalton transactions, 52(18), pp. 5918-5925. Royal Society of Chemistry 10.1039/D3DT00299C
Pawlȩdzio, Sylwia; Malinska, Maura; Kleemiss, Florian; Grabowsky, Simon; Woźniak, Krzysztof (2022). Aurophilic Interactions Studied by Quantum Crystallography. Inorganic chemistry, 61(10), pp. 4235-4239. American Chemical Society 10.1021/acs.inorgchem.1c03333
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
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
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; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon (2021). Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments. Acta crystallographica Section B, 77(6), pp. 892-905. International Union of Crystallography 10.1107/S2052520621009379
Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon (2021). Accurate H-atom parameters for the two polymorphs of L -histidine at 5, 105 and 295 K. Acta crystallographica Section B, 77(5), pp. 785-800. International Union of Crystallography 10.1107/S205252062100740X
Midgley, Laura; Bourhis, Luc J.; Dolomanov, Oleg V.; Grabowsky, Simon; Kleemiss, Florian; Puschmann, Horst; Peyerimhoff, Norbert (2021). Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement. Acta Crystallographica Section A Foundations and Advances, 77(6), pp. 519-533. International Union of Crystallography 10.1107/S2053273321009086
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
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
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
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
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
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
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
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
