Publications by authors named "Detlef Hofmann"

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The seventh blind test of crystal structure prediction: structure generation methods.
Lily M Hunnisett, Jonas Nyman, Nicholas Francia, Nathan S Abraham, Claire S Adjiman, Detlef W M Hofmann

Acta Crystallogr B Struct Sci Cryst Eng Mater· December 2024

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A general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCryst.
Detlef Walter Maria Hofmann, Liudmila Nikolaevna Kuleshova

Acta Crystallogr A Found Adv· March 2023

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Controlled usage of H/D exchange to circumvent concomitant polymorphs of ROY.
Jacqueline Falk, Detlef Hofmann, Klaus Merz

IUCrJ· September 2018

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Report on the sixth blind test of organic crystal structure prediction methods.
Anthony M Reilly, Richard I Cooper, Claire S Adjiman, Saswata Bhattacharya, A Daniel Boese, Detlef W M Hofmann

Acta Crystallogr B Struct Sci Cryst Eng Mater· August 2016

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Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
David A Bardwell, Claire S Adjiman, Yelena A Arnautova, Ekaterina Bartashevich, Stephan X M Boerrigter, Detlef W M Hofmann, Fridolin Hofmann

Acta Crystallogr B· December 2011

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Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
Graeme M Day, Timothy G Cooper, Aurora J Cruz-Cabeza, Katarzyna E Hejczyk, Herman L Ammon, Detlef W M Hofmann

Acta Crystallogr B· April 2009

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Investigation of water structure in nafion membranes by infrared spectroscopy and molecular dynamics simulation.
Detlef W M Hofmann, Liudmila Kuleshova, Bruno D'Aguanno, Vito Di Noto, Enrico Negro

J Phys Chem B· January 2009

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Molecular dynamics simulation of hydrated Nafion with a reactive force field for water.
Detlef W M Hofmann, Liudmila Kuleshova, Bruno D'Aguanno

J Mol Model· March 2008

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Crystal structures of Pigment Red 170 and derivatives, as determined by X-ray powder diffraction.
Martin U Schmidt, Detlef W M Hofmann, Christian Buchsbaum, Hans Joachim Metz

Angew Chem Int Ed Engl· February 2006

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Crystal structure prediction of small organic molecules: a second blind test.
W D Sam Motherwell, Herman L Ammon, Jack D Dunitz, Alexander Dzyabchenko, Peter Erk, Detlef W M Hofmann

Acta Crystallogr B· August 2002

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Fast estimation of crystal densities.
Detlef Walter Maria Hofmann

Acta Crystallogr B· June 2002

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