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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
Appiarius, Yannik; Gliese, Philipp J; Segler, Stephan A W; Rusch, Pascal; Zhang, Jiangbin; Gates, Paul J; Pal, Rumpa; Malaspina, Lorraine A; Sugimoto, Kunihisa; Neudecker, Tim; Bigall, Nadja C; Grabowsky, Simon; Bakulin, Artem A; Staubitz, Anne (2022). BN-Substitution in Dithienylpyrenes Prevents Excimer Formation in Solution and in the Solid State. Journal of physical chemistry. C, 126(9), pp. 4563-4576. American Chemical Society 10.1021/acs.jpcc.1c08812
Pal, Rumpa; Jelsch, Christian; Momma, Koichi; Grabowsky, Simon (2022). π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis. Acta crystallographica Section B, 78(2), pp. 231-246. International Union of Crystallography 10.1107/S2052520622001457
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.; 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; 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
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; 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
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
