Malaspina, Lorraine

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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


Ashcroft, Christopher M.; Cole, Jacqueline M.; Lin, Tze-Chia; Lee, Seung-Chul; Malaspina, Lorraine A.; Kwon, O-Pil (2020). Multiphase structural models and hyperpolarizability calculations explain second-order nonlinear optical properties of stilbazolium ions. Physical review materials, 4(11) American Physical Society 10.1103/PhysRevMaterials.4.115203

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

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

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

Olaru, Marian; Duvinage, Daniel; Naß, Yannik; Malaspina, Lorraine A.; Mebs, Stefan; Beckmann, Jens (2020). Intramolekulare Reaktionen transienter Phosphenium‐ und Arsenium‐Ionen führen zur Bildung isolierbarer 9‐Phospha‐ und 9‐Arsena‐Fluorenium‐Ionen. Angewandte Chemie, 132(34), pp. 14520-14524. Wiley 10.1002/ange.202006728

Olaru, Marian; Duvinage, Daniel; Naß, Yannik; Malaspina, Lorraine A.; Mebs, Stefan; Beckmann, Jens (2020). Intramolecular Reaction of Transient Phosphenium and Arsenium Ions Giving Rise to Isolable 9‐Phospha‐ and 9‐Arsena‐Fluorenium Ions. Angewandte Chemie (International ed.), 59(34), pp. 14414-14417. Wiley-VCH 10.1002/anie.202006728


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

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

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


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


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

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

Oliveira, S. S.; Santin, L. G.; Almeida, L. R.; Malaspina, L. A.; Lariucci, C.; Silva, J. F.; Fernandes, W. B.; Aquino, G. L. B.; Gargano, R.; Camargo, A. J.; Napolitano, H. B. (2017). Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative. Journal of molecular modeling, 23(2) Springer 10.1007/s00894-016-3203-x


Fernandes, W. B.; Malaspina, L. A.; Martins, F. T.; Lião, L. M.; Camargo, A. J.; Lariucci, C.; Noda-Perez, C.; Napolitano, H. B. (2013). Conformational variability in a new terpenoid-like bischalcone: Structure and theoretical studies. Journal of Structural Chemistry, 54(6), pp. 1112-1121. Springer 10.1134/S0022476613060164

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