Publications by authors named "Marcus Neumann"

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A Conceptual Framework for the Crystallizability of Organic Compounds.
Jacco van de Streek, Hanno Dietrich, Dzmitry Firaha, Martin Ludwig, Alexander Ovchinnikov, Marcus A Neumann

J Am Chem Soc· December 2025

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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, Marcus A Neumann

Acta Crystallogr B Struct Sci Cryst Eng Mater· December 2024

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The seventh blind test of crystal structure prediction: structure ranking methods.
Lily M Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S Abraham, Srinivasulu Aitipamula, Marcus A Neumann

Acta Crystallogr B Struct Sci Cryst Eng Mater· December 2024

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Predicting crystal form stability under real-world conditions.
Dzmitry Firaha, Yifei Michelle Liu, Jacco van de Streek, Kiran Sasikumar, Hanno Dietrich, Marcus A Neumann

Nature· November 2023

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Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields.
Alessandra Mattei, Richard S Hong, Hanno Dietrich, Dzmitry Firaha, Julian Helfferich, Marcus A Neumann

J Chem Theory Comput· September 2022

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Digital impressions' accuracy through "cut-out-rescan" and "data exchange by over scanning" techniques in complete arches of two intraoral scanners and CAD/CAM software.
Leandro Passos, Sergio Meiga, Vinicius Brigagão, Marcus Neumann, Alexandre Street

J Prosthodont Res· July 2022

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Reliable and practical computational description of molecular crystal polymorphs.
Johannes Hoja, Hsin-Yu Ko, Marcus A Neumann, Roberto Car, Robert A DiStasio

Sci Adv· January 2019

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How many ritonavir cases are there still out there?
Marcus A Neumann, Jacco van de Streek

Faraday Discuss· October 2018

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The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Grahame R Woollam, Marcus A Neumann, Trixie Wagner, Roger J Davey

Faraday Discuss· October 2018

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Applications of crystal structure prediction - organic molecular structures: general discussion.
Claire S Adjiman, Jan Gerit Brandenburg, Doris E Braun, Jason Cole, Christopher Collins, Marcus Neumann

Faraday Discuss· October 2018

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Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.
Matthew Addicoat, Claire S Adjiman, Mihails Arhangelskis, Gregory J O Beran, David Bowskill, Marcus Neumann

Faraday Discuss· October 2018

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Structure searching methods: general discussion.
Matthew Addicoat, Claire S Adjiman, Mihails Arhangelskis, Gregory J O Beran, Jan Gerit Brandenburg, Marcus Neumann

Faraday Discuss· October 2018

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Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin.
Eric J Chan, Marcus A Neumann

J Chem Theory Comput· April 2018

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The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.
Xiaozhou Li, Marcus A Neumann, Jacco van de Streek

IUCrJ· March 2017

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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, Marcus A Neumann

Acta Crystallogr B Struct Sci Cryst Eng Mater· August 2016

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Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).
Jacco van de Streek, Marcus A Neumann

Acta Crystallogr B Struct Sci Cryst Eng Mater· December 2014

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Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystals.
John Kendrick, Frank J J Leusen, Marcus A Neumann

J Comput Chem· July 2012

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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, Marcus A Neumann

Acta Crystallogr B· December 2011

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Progress in crystal structure prediction.
John Kendrick, Frank J J Leusen, Marcus A Neumann, Jacco van de Streek

Chemistry· September 2011

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Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.
Jacco van de Streek, Marcus A Neumann

Acta Crystallogr B· October 2010

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Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.
Aldi Asmadi, Marcus A Neumann, John Kendrick, Pascale Girard, Marc-Antoine Perrin

J Phys Chem B· December 2009

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Crystal structure determination of the elusive paracetamol Form III.
Marc-Antoine Perrin, Marcus A Neumann, Hagit Elmaleh, Lionel Zaske

Chem Commun (Camb)· June 2009

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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, Marcus A Neumann

Acta Crystallogr B· April 2009

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Tailor-made force fields for crystal-structure prediction.
Marcus A Neumann

J Phys Chem B· August 2008

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Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.
Panagiotis G Karamertzanis, Graeme M Day, Gareth W A Welch, John Kendrick, Frank J J Leusen, Marcus A Neumann

J Chem Phys· June 2008

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