M. Neumann

发表

Reliable and practical computational description of molecular crystal polymorphs

A. Tkatchenko, R. Distasio, R. Car, 2018, Science Advances.

Synthesis, spectroscopic studies and ab‐initio structure determination from X‐ray powder diffraction of bis‐(N‐3‐acetophenylsalicylaldiminato)copper(II)

I. Banerjee, M. Neumann, A. K. Mukherjee, 2005 .

Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation

J. V. D. Streek, A. Bond, M. Neumann, 2011 .

Temperature phase changes in solid bicyclo[3.3.1]nonane-2,6-dione and bicyclo[3.3.1]nonane-3,7-dione from powder X-ray diffraction data

A. Fitch, M. Brunelli, M. Neumann, 2007 .

Report on the sixth blind test of organic crystal structure prediction methods

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine

A. Tkatchenko, Johannes Hoja, M. Neumann, 2019, Communications Chemistry.

How many ritonavir cases are there still out there?

M. Neumann, J. van de Streek, 2018, Faraday discussions.

Ab-initio structure determination of a Cu(II)-Schiff base complex from X-ray powder diffraction data

Surajit Banerjee, M. Neumann, A. K. Mukherjee, 2002 .

Crystal-structure prediction of pyridine with four independent molecules

J. V. D. Streek, M. Neumann, J. Streek, 2011 .

The crystal structure of methane phase III

R. Ibberson, W. Press, M. Prager, 2003 .

Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields

Ahmad Y. Sheikh, Richard S. Hong, D. Firaha, 2022, Journal of chemical theory and computation.

Proton dynamics and the tautomerization potential in benzoic acid crystals

M. Johnson, M. Neumann, A. J. Horsewill, 1998 .

Structure searching methods: general discussion.

Volker L. Deringer, J. C. Schön, Peter R. Spackman, 2018, Faraday discussions.

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

O. Grassmann, M. Neumann, O. Grassmann, 2015, Nature Communications.

Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol

M. Neumann, M. Perrin, 2009 .

Crystal structure determination of the elusive paracetamol Form III.

M. Neumann, M. Perrin, H. Elmaleh, 2009, Chemical communications.

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.

Sarah L Price, Panagiotis G Karamertzanis, P. Karamertzanis, 2008, The Journal of chemical physics.

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

Claire S. Adjiman, Julio C. Facelli, Constantinos C. Pantelides, 2011, Acta crystallographica. Section B, Structural science.

Inconvenient Truths about Solid Form Landscapes Revealed in the Polymorphs and Hydrates of Gandotinib

J. McMahon, M. Neumann, R. Bhardwaj, 2019, Crystal Growth & Design.

Methyl group rotational tunneling in vibrational spectra of crystals at low temperatures

M. Plazanet, M. Neumann, H. Trommsdorff, 2000 .

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, 2012, J. Comput. Chem..

Methyl group dynamics in paracetamol and acetanilide: probing the static properties of intermolecular hydrogen bonds formed by peptide groups

G. Kearley, Mark R. Johnson, M. Prager, 1999 .

Measured and calculated rotational tunnelling dynamics in methyl acetate

Mark R. Johnson, M. Neumann, A. J. Horsewill, 1998 .

Proton Tunneling in Molecular Crystals

Mark R. Johnson, D. Brougham, M. Neumann, 1997 .

Rotational dynamics of methyl groups in durene: A crystallographic, spectroscopic, and molecular mechanics investigation

S. Parker, Mark R. Johnson, P. Radaelli, 1999 .

The origin and temperature dependence of the single particle, methyl-group rotational potential in acetic acid

G. Kearley, Mark R. Johnson, M. Neumann, 1997 .

Methyl group tunneling—A quantitative probe of atom–atom potentials

M. Johnson, M. Neumann, M. Johnson, 1997 .

X-Cell: a novel indexing algorithm for routine tasks and difficult cases

Marcus A. Neumann, M. Neumann, 2003 .

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

M. Neumann, J. van de Streek, 2014, Acta crystallographica Section B, Structural science, crystal engineering and materials.

The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

Xiaozhou Li, M. Neumann, J. van de Streek, 2016, IUCrJ.

Energy ranking of molecular crystals using density functional theory calculations and an empirical van der waals correction.

Marc-Antoine Perrin, Marcus A Neumann, M. Neumann, 2005, The journal of physical chemistry. B.

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

Tejender S. Thakur, Bernd Schweizer, Elisabetta Venuti, 2009, Acta crystallographica. Section B, Structural science.

Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

F. Leusen, J. Kendrick, M. Neumann, 2009, The journal of physical chemistry. B.

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

F. Leusen, J. Kendrick, H. C. S. Chan, 2013 .

Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic Behavior

G. Stephenson, F. Leusen, J. Kendrick, 2013 .

Progress in crystal structure prediction.

F. Leusen, J. Kendrick, M. Neumann, 2011, Chemistry.

Validation of dispersion-corrected density functional theory calculations for the crystal structure prediction of molecular salts: a crystal structure prediction study of pyridinium chloride

J. V. D. Streek, M. Neumann, M. Perrin, 2010 .

A major advance in crystal structure prediction.

F. Leusen, J. Kendrick, Marcus A Neumann, 2008, Angewandte Chemie.

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

Marcus A. Neumann, Jacco van de Streek, M. Neumann, 2010, Acta crystallographica. Section B, Structural science.

Proton tunneling in benzoic acid crystals at intermediate temperatures: Nuclear magnetic resonance and neutron scattering studies

Mark R. Johnson, D. Brougham, M. Neumann, 1998 .

Hydrogen bond dynamics in benzoic acid crystals

M. Neumann, A. J. Horsewill, V. Benderskii, 1998 .

Optical probes of proton tunneling in molecular solids

Mark R. Johnson, M. Neumann, H. Trommsdorff, 1996 .

PROTON TUNNELING IN MOLECULAR SOLIDS

M. Neumann, H. Trommsdorff, L. V. Laue, 1995 .

RECENT ADVANCES IN STRUCTURE SOLUTION FROM POWDER DIFFRACTION DATA

F. Leusen, M. Neumann, S. Wilke, 2002 .

A Simulated Annealing Approach for Crystal Structure Solution from Powder Diffraction Data

K. Harris, M. Neumann, S. Wilke, 2001 .

Tailor-made force fields for crystal-structure prediction.

M. Neumann, 2008, The journal of physical chemistry. B.

The importance of configurational disorder in crystal structure prediction: the case of loratadine.

R. Davey, Grahame R. Woollam, T. Wagner, 2018, Faraday discussions.

Rotation-libration and rotor-rotor coupling in 4-methylpyridine.

M. Plazanet, M. Neumann, H. Trommsdorff, 2004, The Journal of chemical physics.

Predicting spontaneous racemate resolution using recent developments in crystal structure prediction

F. Leusen, J. Kendrick, M. Neumann, 2009 .

Determination of crystal structures and tautomeric states of 2-ammoniobenzenesulfonates by laboratory X-ray powder diffraction

C. Czech, M. Schmidt, M. Neumann, 2015 .

Bridging the gap – structure determination of the red polymorph of tetrahexylsexithiophene by Monte Carlo simulated annealing, first-principles DFT calculations and Rietveld refinement

S. Destri, W. Porzio, C. Tedesco, 2002 .

The low temperature phase transition in octane and its possible generalisation to other n-alkanes

Mark R. Johnson, P. Radaelli, M. Neumann, 2001 .

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

Tejender S. Thakur, Jeffrey S. Tan, H. Scheraga, 2009, Acta crystallographica. Section B, Structural science.