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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
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
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
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
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
Genoni, Alessandro; Bučinský, Lukas; Claiser, Nicolas; Contreras-García, Julia; Dittrich, Birger; Dominiak, Paulina M.; Espinosa, Enrique; Gatti, Carlo; Giannozzi, Paolo; Gillet, Jean-Michel; Jayatilaka, Dylan; Macchi, Piero; Madsen, Anders Ø.; Massa, Lou; Matta, Chérif F.; Merz, Kenneth M.; Nakashima, Philip N. H.; Ott, Holger; Ryde, Ulf; Schwarz, Karlheinz; ... (2018). Quantum Crystallography: Current Developments and Future Perspectives. Chemistry - a European journal, 24(43), pp. 10881-10905. Wiley-VCH 10.1002/chem.201705952
Genoni, Alessandro; Rezende dos Santos, Leonardo Humberto; Meyer, Benjamin; Macchi, Piero (2017). Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation? IUCrJ, 4(2), pp. 136-146. International Union of Crystallography 10.1107/S2052252516019217
Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero (2017). Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling. Acta crystallographica Section B, 73(4), pp. 584-597. International Union of Crystallography 10.1107/S2052520617008356
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
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
