S
Simon Grabowsky
Researcher at University of Bern
Publications - 118
Citations - 2877
Simon Grabowsky is an academic researcher from University of Bern. The author has contributed to research in topics: Hydrogen bond & Chemistry. The author has an hindex of 26, co-authored 97 publications receiving 2149 citations. Previous affiliations of Simon Grabowsky include University of Bremen & University College West.
Papers
More filters
Journal ArticleDOI
Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.
TL;DR: A series of energy models derived by fitting to dispersion-corrected DFT energies for a large number of molecular pairs extracted from organic and inorganic molecular crystals are expected to find widespread application in investigations of molecular crystals.
Journal ArticleDOI
Hydrogen atoms can be located accurately and precisely by x-ray crystallography
TL;DR: It is shown that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A–H) that are in agreement with results from neutron diffraction mostly within a single standard deviation.
Journal ArticleDOI
Hirshfeld atom refinement
Silvia Capelli,Hans-Beat Bürgi,Hans-Beat Bürgi,Birger Dittrich,Birger Dittrich,Simon Grabowsky,Dylan Jayatilaka +6 more
TL;DR: The new automated iterative Hirshfeld atom refinement method is explained and validated through comparison of structural models of Gly–l-Ala obtained from synchrotron X-ray and neutron diffraction data at 12, 50, 150 and 295 K.
Journal ArticleDOI
Accurate crystal structures and chemical properties from NoSpherA2
Florian Kleemiss,Oleg V. Dolomanov,Michael Bodensteiner,Norbert Peyerimhoff,Laura Midgley,Luc J. Bourhis,Alessandro Genoni,Lorraine A. Malaspina,Dylan Jayatilaka,John L. Spencer,Fraser White,Bernhard Grundkötter-Stock,Simon Steinhauer,Dieter Lentz,Horst Puschmann,Simon Grabowsky +15 more
TL;DR: A robust and fast system where modern chemical structure models replace the old assumptions, leading to correct structures from the model refinement against standard in-house diffraction data using no more than widely available software and desktop computing power is devised.
Journal ArticleDOI
Quantum Crystallography: Current Developments and Future Perspectives
Alessandro Genoni,Lukáš Bučinský,Nicolas Claiser,Julia Contreras-García,Birger Dittrich,Paulina M. Dominiak,Enrique Espinosa,Carlo Gatti,Paolo Giannozzi,Jean-Michel Gillet,Dylan Jayatilaka,Piero Macchi,Anders Ø. Madsen,Lou Massa,Chérif F. Matta,Kenneth M. Merz,Philip N. H. Nakashima,Holger Ott,Ulf Ryde,Karlheinz Schwarz,Marek Sierka,Simon Grabowsky +21 more
TL;DR: An overview over current research that is related to a broader notion of QCr is given, and options how QCr can evolve to become a complete and independent domain of natural sciences are discussed.