From 'crystallographic accuracy' to 'thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor^®).

Autor: van de Streek, Jacco¹ (AUTHOR) jacco.vandestreek@avmatsim.eu, Firaha, Dzmitry¹ (AUTHOR), Kaduk, James A.^2,3 (AUTHOR) kaduk@polycrystallography.com, Blanton, Thomas N.⁴ (AUTHOR)

Publikováno v: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials. Dec2024, Vol. 80 Issue 6, p682-687. 6p.

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The first microsolvation step for furans: New experiments and benchmarking strategies.

Autor: Gottschalk, Hannes C., Poblotzki, Anja, Fatima, Mariyam, Obenchain, Daniel A., Pérez, Cristóbal, Antony, Jens, Auer, Alexander A., Baptista, Leonardo, Benoit, David M., Bistoni, Giovanni, Bohle, Fabian, Dahmani, Rahma, Firaha, Dzmitry, Grimme, Stefan, Hansen, Andreas, Harding, Michael E., Hochlaf, Majdi, Holzer, Christof, Jansen, Georg, Klopper, Wim

Publikováno v: Journal of Chemical Physics; 4/30/2020, Vol. 152 Issue 16, p1-17, 17p, 1 Color Photograph, 1 Black and White Photograph, 3 Diagrams, 7 Charts, 6 Graphs

The furan microsolvation blind challenge for quantum chemical methods: First steps.

Autor: Gottschalk, Hannes C., Poblotzki, Anja, Suhm, Martin A., Al-Mogren, Muneerah M., Antony, Jens, Auer, Alexander A., Baptista, Leonardo, Benoit, David M., Bistoni, Giovanni, Bohle, Fabian, Dahmani, Rahma, Firaha, Dzmitry, Grimme, Stefan, Hansen, Andreas, Harding, Michael E., Hochlaf, Majdi, Holzer, Christof, Jansen, Georg, Klopper, Wim, Kopp, Wassja A.

Publikováno v: Journal of Chemical Physics; 2018, Vol. 148 Issue 1, p1-N.PAG, 13p, 2 Diagrams, 4 Charts, 5 Graphs

Computer-gestütztes Design ionischer Flüssigkeiten zur CO2-Absorption.

Autor: Firaha, Dzmitry S.¹, Hollóczki, Oldamur¹, Kirchner, Barbara¹

Publikováno v: Angewandte Chemie. Jun2015, Vol. 127 Issue 27, p7916-7920. 5p.