Simon Grabowsky

Affiliations

Fachbereich 2-Biologie/ Chemie, Universität Bremen, Leobener Str. 3, 28359 Bremen, Germany.
Departement für Chemie, Biochemie und Pharmazie, Universität Bern, Freiestrasse 3, 3012 Bern, Switzerland.

ORCID: http://orcid.org/0000-0002-3377-9474

Publications (42)

On the Role of Hydrogen Bonding in Gas-Phase S

The journal of physical chemistry. A

Avec: Malte Fugel , Anneke Dittmer , Florian Kleemiss , Simon Grabowsky

On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model.

IUCrJ

Avec: W Fabiola Sanjuan-Szklarz , Magdalena Woińska , Sławomir Domagała , Paulina M Dominiak , Simon Grabowsky , Dylan Jayatilaka , Matthias Gutmann , Krzysztof Woźniak

π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Avec: Rumpa Pal , Christian Jelsch , Koichi Momma , Simon Grabowsky

Deciphering Iron-Catalyzed C-H Amination with Organic Azides: N

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Wowa Stroek , Martin Keilwerth , Lorraine A Malaspina , Simon Grabowsky , Karsten Meyer , Martin Albrecht

The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials.

The Journal of chemical physics

Avec: Emanuel Hupf , Florian Kleemiss , Tobias Borrmann , Rumpa Pal , Joanna M Krzeszczakowska , Magdalena Woińska , Dylan Jayatilaka , Alessandro Genoni , Simon Grabowsky

Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound: A Charge Density and Correlated Ab Initio Electronic Structure Study.

Inorganic chemistry

Avec: Emil Damgaard-Møller , Lennard Krause , Helene Lassen , Lorraine A Malaspina , Simon Grabowsky , Heiko Bamberger , Jake McGuire , Haralampos N Miras , Stephen Sproules , Jacob Overgaard

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

Avec: Laura Midgley , Luc J Bourhis , Oleg V Dolomanov , Simon Grabowsky , Florian Kleemiss , Horst Puschmann , Norbert Peyerimhoff

Relativistic Hirshfeld atom refinement of an organo-gold(I) compound.

IUCrJ

Avec: Sylwia Pawlędzio , Maura Malinska , Magdalena Woińska , Jakub Wojciechowski , Lorraine Andrade Malaspina , Florian Kleemiss , Simon Grabowsky , Krzysztof Woźniak

Nickel and Palladium Complexes of a PP(O)P Pincer Ligand Based upon a

Inorganic chemistry

Avec: Daniel Duvinage , Pim Puylaert , Erna K Wieduwilt , Lorraine A Malaspina , Alison J Edwards , Enno Lork , Stefan Mebs , Emanuel Hupf , Simon Grabowsky , Jens Beckmann

Towards Hexagonal Planar Nickel: A Dispersion-Stabilised Tri-Lithium Nickelate.

Angewandte Chemie (International ed. in English)

Avec: Andryj M Borys , Lorraine A Malaspina , Simon Grabowsky , Eva Hevia

Reversing the Bond Length Alternation Order in Conjugated Polyenes by Substituent Effects.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Hikaru Yanai , Yoshihiko Terajima , Florian Kleemiss , Simon Grabowsky , Takashi Matsumoto

1,2,3,4-Tetrafluorobiphenylene: A Prototype Janus-Headed Scaffold for Ambipolar Materials.

ChemPlusChem

Avec: Pavel V Nikulshin , Alexander Yu Makarov , Igor P Koskin , Christina S Becker , Maksim S Kazantzev , Jens Beckmann , Yaser Balmohammadi , Simon Grabowsky , Stefan Mebs , Olga V Naumova , Dmitry Yu Protasov , Kirill A Svit , Irina G Irtegova , Ekaterina A Radiush , Irina Yu Bagryanskaya , Leonid A Shundrin , Andrey V Zibarev

Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Florian Kleemiss , Erna K Wieduwilt , Emanuel Hupf , Ming W Shi , Scott G Stewart , Dylan Jayatilaka , Michael J Turner , Kunihisa Sugimoto , Eiji Nishibori , Tanja Schirmeister , Thomas C Schmidt , Bernd Engels , Simon Grabowsky

Properties of gaseous closo-[B

Physical chemistry chemical physics : PCCP

Avec: Markus Rohdenburg , Zheng Yang , Pei Su , Eduard Bernhardt , Qinqin Yuan , Edoardo Apra , Simon Grabowsky , Julia Laskin , Carsten Jenne , Xue-Bin Wang , Jonas Warneke

First steps towards a stable neon compound: observation and bonding analysis of [B

Chemical communications (Cambridge, England)

Avec: Martin Mayer , Markus Rohdenburg , Valentin van Lessen , Marc C Nierstenhöfer , Edoardo Aprà , Simon Grabowsky , Knut R Asmis , Carsten Jenne , Jonas Warneke

Sila-Ibuprofen.

Journal of medicinal chemistry

Avec: Florian Kleemiss , Aileen Justies , Daniel Duvinage , Patrick Watermann , Eric Ehrke , Kunihisa Sugimoto , Malte Fugel , Lorraine A Malaspina , Anneke Dittmer , Torsten Kleemiss , Pim Puylaert , Nelly R King , Anne Staubitz , Thomas M Tzschentke , Ralf Dringen , Simon Grabowsky , Jens Beckmann

Perfluorinated Trialkoxysilanol with Dramatically Increased Brønsted Acidity.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Felix Feige , Lorraine A Malaspina , Elena Rychagova , Sergey Ketkov , Simon Grabowsky , Emanuel Hupf , Jens Beckmann

Aurophilic Interactions Studied by Quantum Crystallography.

Inorganic chemistry

Avec: Sylwia Pawlȩdzio , Maura Malinska , Florian Kleemiss , Simon Grabowsky , Krzysztof Woźniak

Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound.

IUCrJ

Avec: Sylwia Pawlędzio , Maura Malinska , Florian Kleemiss , Simon Grabowsky , Krzysztof Woźniak

Relativistic quantum crystallography of diphenyl- and dicyanomercury. Theoretical structure factors and Hirshfeld atom refinement.

Acta crystallographica. Section A, Foundations and advances

Avec: Lukáš Bučinský , Dylan Jayatilaka , Simon Grabowsky

Complementary bonding analysis of the N-Si interaction in pentacoordinated silicon compounds using quantum crystallography.

Dalton transactions (Cambridge, England : 2003)

Avec: Malte Fugel , Maksym V Ponomarenko , Maxie F Hesse , Lorraine A Malaspina , Florian Kleemiss , Kunihisa Sugimoto , Alessandro Genoni , Gerd-Volker Röschenthaler , Simon Grabowsky

Synthesis and Characterization of Oxazaborinin Phosphonate for Blue OLED Emitter Applications.

Chemphyschem : a European journal of chemical physics and physical chemistry

Avec: Jonas Köhling , Volodymyr Kozel , Vladislav Jovanov , Romana Pajkert , Sergey N Tverdomed , Oleg Gridenco , Malte Fugel , Simon Grabowsky , Gerd-Volker Röschenthaler , Veit Wagner

Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent?

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Malte Fugel , Lorraine A Malaspina , Rumpa Pal , Sajesh P Thomas , Ming W Shi , Mark A Spackman , Kunihisa Sugimoto , Simon Grabowsky

HgH

Acta crystallographica. Section A, Foundations and advances

Avec: Michal Podhorský , Lukáš Bučinský , Dylan Jayatilaka , Simon Grabowsky

Journal of applied crystallography

Avec: Lorraine A Malaspina , Alessandro Genoni , Simon Grabowsky

Accurate crystal structures and chemical properties from NoSpherA2.

Chemical science

Avec: 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

BN-Substitution in Dithienylpyrenes Prevents Excimer Formation in Solution and in the Solid State.

The journal of physical chemistry. C, Nanomaterials and interfaces

Avec: Yannik Appiarius , Philipp J Gliese , Stephan A W Segler , Pascal Rusch , Jiangbin Zhang , Paul J Gates , Rumpa Pal , Lorraine A Malaspina , Kunihisa Sugimoto , Tim Neudecker , Nadja C Bigall , Simon Grabowsky , Artem A Bakulin , Anne Staubitz

An investigation into the Brønsted acidity of the perfluorinated alkoxy silanes {(F

Dalton transactions (Cambridge, England : 2003)

Avec: Felix Feige , Lorraine A Malaspina , Florian Kleemiss , Julius F Kögel , Sergey Ketkov , Emanuel Hupf , Simon Grabowsky , Jens Beckmann

Proximity Enforced Agostic Interactions Involving Closed-Shell Coinage Metal Ions.

Inorganic chemistry

Avec: Emanuel Hupf , Lorraine A Malaspina , Sebastian Holsten , Florian Kleemiss , Alison J Edwards , Jason R Price , Valeri Kozich , Karsten Heyne , Stefan Mebs , Simon Grabowsky , Jens Beckmann

Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.

The journal of physical chemistry letters

Avec: Lorraine A Malaspina , Erna K Wieduwilt , Justin Bergmann , Florian Kleemiss , Benjamin Meyer , Manuel F Ruiz-López , Rumpa Pal , Emanuel Hupf , Jens Beckmann , Ross O Piltz , Alison J Edwards , Simon Grabowsky , Alessandro Genoni

Non-Oxido-Vanadium(IV) Metalloradical Complexes with Bidentate 1,2-Dithienylethene Ligands: Observation of Reversible Cyclization of the Ligand Scaffold in Solution.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Dirk Schlüter , Florian Kleemiss , Malte Fugel , Enno Lork , Kunihisa Sugimoto , Simon Grabowsky , Jeffrey R Harmer , Matthias Vogt

Chemical Bonding in Polarised Push-Pull Ethylenes.

Angewandte Chemie (International ed. in English)

Avec: Hikaru Yanai , Takumi Suzuki , Florian Kleemiss , Haruhiko Fukaya , Yasuo Dobashi , Lorraine A Malaspina , Simon Grabowsky , Takashi Matsumoto

Rational design of an argon-binding superelectrophilic anion.

Proceedings of the National Academy of Sciences of the United States of America

Avec: Martin Mayer , Valentin van Lessen , Markus Rohdenburg , Gao-Lei Hou , Zheng Yang , Rüdiger M Exner , Edoardo Aprà , Vladimir A Azov , Simon Grabowsky , Sotiris S Xantheas , Knut R Asmis , Xue-Bin Wang , Carsten Jenne , Jonas Warneke

Synthesis, X-ray Structure Determination, and Comprehensive Photochemical Characterization of (Trifluoromethyl)diazirine-Containing TRPML1 Ligands.

The Journal of organic chemistry

Avec: Kevin Schwickert , Michał Andrzejewski , Simon Grabowsky , Tanja Schirmeister

The advanced treatment of hydrogen bonding in quantum crystallography.

Journal of applied crystallography

Avec: Lorraine A Malaspina , Alessandro Genoni , Dylan Jayatilaka , Michael J Turner , Kunihisa Sugimoto , Eiji Nishibori , Simon Grabowsky

Unmasking the constitution and bonding of the proposed lithium nickelate "Li

Chemical science

Avec: Rosie J Somerville , Andryj M Borys , Marina Perez-Jimenez , Ainara Nova , David Balcells , Lorraine A Malaspina , Simon Grabowsky , Ernesto Carmona , Eva Hevia , Jesús Campos

X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Avec: Max L Davidson , Simon Grabowsky , Dylan Jayatilaka

X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Avec: Max L Davidson , Simon Grabowsky , Dylan Jayatilaka

Dynamic Covalent Bonds in the Ebselen Class of Antioxidants Probed by X-ray Quantum Crystallography.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Ashi Singh , Kiran Avinash , Lorraine A Malaspina , Masoumeh Banoo , Khidhir Alhameedi , Dylan Jayatilaka , Simon Grabowsky , Sajesh Pynadath Thomas

Leveraging Halogen Interactions for a Supramolecular Nanotube.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Sergey Fisher , Lorraine A Malaspina , Cristian Gozálvez Martínez , Alessandro Prescimone , Yaser Balmohammadi , Simon Grabowsky , Tomáš Šolomek

Lattice response to the radiation damage of molecular crystals: radiation-induced versus thermal expansivity.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Avec: Charles J McMonagle , Chloe A Fuller , Emanuel Hupf , Lorraine A Malaspina , Simon Grabowsky , Dmitry Chernyshov

Hirshfeld Atom Refinement (HAR) and Complementary Bonding Analysis of Lithium m-Terphenylhydridoborates Containing B-H···Li Linkages.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Daniel Duvinage , Lorraine Malaspina , Stefan Mebs , Simon Grabowsky , Emanuel Hupf , Jens Beckmann

Réseau de co-auteurs

Lorraine A Malaspina 20 collaborations

Florian Kleemiss 16 collaborations

Dylan Jayatilaka 10 collaborations

Emanuel Hupf 9 collaborations

Jens Beckmann 8 collaborations

Kunihisa Sugimoto 7 collaborations

Malte Fugel 6 collaborations

Alessandro Genoni 6 collaborations

Rumpa Pal 5 collaborations

Krzysztof Woźniak 4 collaborations

Stefan Mebs 4 collaborations

Magdalena Woińska 3 collaborations

Maura Malinska 3 collaborations

Daniel Duvinage 3 collaborations

Erna K Wieduwilt 3 collaborations

Alison J Edwards 3 collaborations

Markus Rohdenburg 3 collaborations

Carsten Jenne 3 collaborations

Jonas Warneke 3 collaborations

Anneke Dittmer 2 collaborations

Laura Midgley 2 collaborations

Luc J Bourhis 2 collaborations

Oleg V Dolomanov 2 collaborations

Horst Puschmann 2 collaborations

Norbert Peyerimhoff 2 collaborations

Sylwia Pawlędzio 2 collaborations

Pim Puylaert 2 collaborations

Enno Lork 2 collaborations

Andryj M Borys 2 collaborations

Eva Hevia 2 collaborations

Hikaru Yanai 2 collaborations

Takashi Matsumoto 2 collaborations

Yaser Balmohammadi 2 collaborations

Ming W Shi 2 collaborations

Michael J Turner 2 collaborations

Eiji Nishibori 2 collaborations

Tanja Schirmeister 2 collaborations

Zheng Yang 2 collaborations

Xue-Bin Wang 2 collaborations

Martin Mayer 2 collaborations

Valentin van Lessen 2 collaborations

Edoardo Aprà 2 collaborations

Knut R Asmis 2 collaborations

Anne Staubitz 2 collaborations

Felix Feige 2 collaborations

Sergey Ketkov 2 collaborations

Lukáš Bučinský 2 collaborations

Gerd-Volker Röschenthaler 2 collaborations

Max L Davidson 2 collaborations

W Fabiola Sanjuan-Szklarz 1 collaboration

Sławomir Domagała 1 collaboration

Paulina M Dominiak 1 collaboration

Matthias Gutmann 1 collaboration

Christian Jelsch 1 collaboration

Koichi Momma 1 collaboration

Wowa Stroek 1 collaboration

Martin Keilwerth 1 collaboration

Karsten Meyer 1 collaboration

Martin Albrecht 1 collaboration

Tobias Borrmann 1 collaboration

Joanna M Krzeszczakowska 1 collaboration

Emil Damgaard-Møller 1 collaboration

Lennard Krause 1 collaboration

Helene Lassen 1 collaboration

Heiko Bamberger 1 collaboration

Jake McGuire 1 collaboration

Haralampos N Miras 1 collaboration

Stephen Sproules 1 collaboration

Jacob Overgaard 1 collaboration

Jakub Wojciechowski 1 collaboration

Lorraine Andrade Malaspina 1 collaboration

Yoshihiko Terajima 1 collaboration

Pavel V Nikulshin 1 collaboration

Alexander Yu Makarov 1 collaboration

Igor P Koskin 1 collaboration

Christina S Becker 1 collaboration

Maksim S Kazantzev 1 collaboration

Olga V Naumova 1 collaboration

Dmitry Yu Protasov 1 collaboration

Kirill A Svit 1 collaboration

Irina G Irtegova 1 collaboration

Ekaterina A Radiush 1 collaboration

Irina Yu Bagryanskaya 1 collaboration

Leonid A Shundrin 1 collaboration

Andrey V Zibarev 1 collaboration

Scott G Stewart 1 collaboration

Thomas C Schmidt 1 collaboration

Bernd Engels 1 collaboration

Pei Su 1 collaboration

Eduard Bernhardt 1 collaboration

Qinqin Yuan 1 collaboration

Edoardo Apra 1 collaboration

Julia Laskin 1 collaboration

Marc C Nierstenhöfer 1 collaboration

Aileen Justies 1 collaboration

Patrick Watermann 1 collaboration

Eric Ehrke 1 collaboration

Torsten Kleemiss 1 collaboration

Nelly R King 1 collaboration

Thomas M Tzschentke 1 collaboration

Ralf Dringen 1 collaboration

Elena Rychagova 1 collaboration

Sylwia Pawlȩdzio 1 collaboration

Maksym V Ponomarenko 1 collaboration

Maxie F Hesse 1 collaboration

Jonas Köhling 1 collaboration

Volodymyr Kozel 1 collaboration

Vladislav Jovanov 1 collaboration

Romana Pajkert 1 collaboration

Sergey N Tverdomed 1 collaboration

Oleg Gridenco 1 collaboration

Veit Wagner 1 collaboration

Sajesh P Thomas 1 collaboration

Mark A Spackman 1 collaboration

Michal Podhorský 1 collaboration

Michael Bodensteiner 1 collaboration

John L Spencer 1 collaboration

Fraser White 1 collaboration

Bernhard Grundkötter-Stock 1 collaboration

Simon Steinhauer 1 collaboration

Dieter Lentz 1 collaboration

Yannik Appiarius 1 collaboration

Philipp J Gliese 1 collaboration

Stephan A W Segler 1 collaboration

Pascal Rusch 1 collaboration

Jiangbin Zhang 1 collaboration

Paul J Gates 1 collaboration

Tim Neudecker 1 collaboration

Nadja C Bigall 1 collaboration

Artem A Bakulin 1 collaboration

Julius F Kögel 1 collaboration

Sebastian Holsten 1 collaboration

Jason R Price 1 collaboration

Valeri Kozich 1 collaboration

Karsten Heyne 1 collaboration

Justin Bergmann 1 collaboration

Benjamin Meyer 1 collaboration

Manuel F Ruiz-López 1 collaboration

Ross O Piltz 1 collaboration

Dirk Schlüter 1 collaboration

Jeffrey R Harmer 1 collaboration

Matthias Vogt 1 collaboration

Takumi Suzuki 1 collaboration

Haruhiko Fukaya 1 collaboration

Yasuo Dobashi 1 collaboration

Gao-Lei Hou 1 collaboration

Rüdiger M Exner 1 collaboration

Vladimir A Azov 1 collaboration

Sotiris S Xantheas 1 collaboration

Kevin Schwickert 1 collaboration

Michał Andrzejewski 1 collaboration

Rosie J Somerville 1 collaboration

Marina Perez-Jimenez 1 collaboration

Ainara Nova 1 collaboration

David Balcells 1 collaboration

Ernesto Carmona 1 collaboration

Jesús Campos 1 collaboration

Ashi Singh 1 collaboration

Kiran Avinash 1 collaboration

Masoumeh Banoo 1 collaboration

Khidhir Alhameedi 1 collaboration

Sajesh Pynadath Thomas 1 collaboration

Sergey Fisher 1 collaboration

Cristian Gozálvez Martínez 1 collaboration

Alessandro Prescimone 1 collaboration

Tomáš Šolomek 1 collaboration

Charles J McMonagle 1 collaboration

Chloe A Fuller 1 collaboration

Dmitry Chernyshov 1 collaboration

Lorraine Malaspina 1 collaboration