F. Leusen

发表

A third blind test of crystal structure prediction.

T. C. Lewis, H. Scheraga, C. Pantelides, 2005, Acta crystallographica. Section B, Structural science.

Crystal structure prediction and isostructurality of three small molecules.

F. Leusen, J. Kendrick, Aldi Asmadi, 2010, Chemistry.

Comparison of Static and Fluctuating Charge Models for Force-Field Methods Applied to Organic Crystals

F. Leusen, S. Brodersen, S. Wilke, 2005 .

Crystal structure prediction of organic pigments

F. Leusen, P. Verwer, E. Vlieg, 2006 .

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.

Conformational analysis of ephedrine using molecular mechanical, semi-empirical and ab initio quantum mechanical methods

F. Leusen, J. Kendrick, Matthew D. Gourlay, 2007 .

Predicting the Spontaneous Chiral Resolution by Crystallization of a Pair of Flexible Nitroxide Radicals

F. Leusen, J. Kendrick, Matthew D. Gourlay, 2008 .

Towards a rational design for resolving agents. Part V: Substituent effects in the resolution of ephedrine using a series of cyclic phosphoric acids

F. Leusen, H. Wynberg, A. Bruggink, 2010 .

Crystal Structure Prediction of Diastereomeric Salts: A Step toward Rationalization of Racemate Resolution

F. Leusen, 2003 .

Mapping the N6-region of the adenosine A1 receptor with computer graphics.

A. IJzerman, F. Leusen, P. van Galen, 1989, European journal of pharmacology.

Towards a rational design of resolving agents. Part II: Correlation between resolution results and physical properties of diastereomeric salts†

F. Leusen, H. Wynberg, A. Bruggink, 2010 .

Towards a rational design of resolving agents. Part IV. Crystal packing analyses and molecular mechanics calculations for five pairs of diastereomeric salts of ephedrine and a cyclic phosphoric acid

F. Leusen, H. Wynberg, A. Bruggink, 2010 .

Computational chemistry applied to the design of chiral stationary phases for enantiomeric separation

F. Leusen, H. Karfunkel, R. Däppen, 1989 .

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.

Crystal structures of quinacridones

F. Leusen, M. Schmidt, E. Paulus, 2007 .

Prediction of the Mechanical Behaviour of Crystalline Solids

P. York, F. Leusen, J. Anwar, 2011, Pharmaceutical Research.

Influence of solvent on the morphology and subsequent comminution of ibuprofen crystals by air jet milling.

Peter York, Marcel de Matas, Nicholas Blagden, 2012, Journal of pharmaceutical sciences.

Ab initio prediction of polymorphs

F. Leusen, 1996 .

Symmetry Breaking: Polymorphic Form Selection by Enantiomers of the Melatonin Agonist and Its Missing Polymorph

G. Stephenson, F. Leusen, J. Kendrick, 2012 .

Predictability of the polymorphs of small organic compounds: crystal structure predictions of four benchmark blind test molecules.

F. Leusen, J. Kendrick, H. C. S. Chan, 2011, Physical chemistry chemical physics : PCCP.

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..

Rationalization of Racemate Resolution: Predicting Spontaneous Resolution through Crystal Structure Prediction

F. Leusen, A. Kendrick, Matthew D. Gourlay, 2007 .

A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one

David S. Hughes, R. Montis, F. Leusen, 2014, Chemistry Central Journal.

A molecular dynamics approach for the generation of complete protein structures from limited coordinate data

Celia W G van Gelder, J. Leunissen, F. Leusen, 1994, Proteins.

Co-crystallization with nicotinamide in two conformations lowers energy but expands volume.

F. Leusen, Lian Yu, J. Kendrick, 2014, Journal of pharmaceutical sciences.

A test of crystal structure prediction of small organic molecules.

P Verwer, J D Dunitz, M. Schmidt, 2000, Acta crystallographica. Section B, Structural science.

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.

Computer Simulation to Predict Possible Crystal Polymorphs

Frank J. J. Leusen, F. Leusen, P. Verwer, 2007 .

Crystal structure prediction of small organic molecules: a second blind test.

Sarah L Price, Paul Verwer, Bernd Schweizer, 2002, 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.

"In-silico seeding": Isostructurality and pseudoisostructurality in a family of aspirin derivatives

R. Montis, F. Leusen, J. Kendrick, 2013 .

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 .

Experimental and theoretical investigations of the polymorphism of 5-chloroacetoxybenzoic acid (5-chloroaspirin)

R. Montis, F. Leusen, J. Kendrick, 2012 .

Progress in crystal structure prediction.

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

Molecule VI, a benchmark crystal-structure-prediction sulfonimide: are its polymorphs predictable?

F. Leusen, J. Kendrick, H. C. S. Chan, 2011, Angewandte Chemie.

Crystal structure prediction and isostructurality of three small organic halogen compounds.

F. Leusen, J. Kendrick, Aldi Asmadi, 2010, Physical chemistry chemical physics : PCCP.

Coformer Replacement as an Indicator for Thermodynamic Instability of Cocrystals: Competitive Transformation of Caffeine:Dicarboxylic Acid

F. Leusen, J. Kendrick, A. Paradkar, 2016 .

Computational Approaches to Crystal Structure and Polymorph Prediction

F. Leusen, P. Verwer, S. Wilke, 1999 .

PowderSolve – a complete package for crystal structure solution from powder diffraction patterns

Kenneth D. M. Harris, Frank J. J. Leusen, K. Harris, 1999 .

A major advance in crystal structure prediction.

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

Morphology of the diastereomeric salt of the alkaloid ephedrine and a chlorine substituted cyclic phosphoric acid (CLINAM)

C. S. Strom, F. Leusen, G. Ariaans, 1997 .

Identification, preparation, and characterization of several polymorphs and solvates of terazosin hydrochloride.

J. Bauer, R. Henry, S. Spanton, 2006, Journal of pharmaceutical sciences.

The ab initio prediction of yet unknown molecular crystal structures by solving the crystal packing problem

F. Leusen, R. Gdanitz, H. Karfunkel, 1994 .

RECENT ADVANCES IN STRUCTURE SOLUTION FROM POWDER DIFFRACTION DATA

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

Crystal Structure of a Rigid Ferrocene-Based Macrocycle from High-Resolution X-ray Powder Diffraction

F. Leusen, M. Neumann, R. Dinnebier, 2001 .

Crystal and molecular structure of the salt of (1R,2S-(−)-α-(1-methylaminoethyl)-benzyl alcohol and (+)-4-(2-chlorophenyl)-5,5-dimenthyl-2-hydroxy-1,3,2-dioxaphosphirane 2-oxide, C21H29NO5CIP

F. Leusen, J. Smits, P. Beurskens, 1994 .

Racemate resolution via crystallization of diastereomeric salts: thermodynamic considerations and molecular mechanics calculations

F. Leusen, H. Karfunkel, J. Noordik, 1993 .

Prediction of the Mechanical Behaviour of Crystalline Solids

P. York, F. Leusen, J. Anwar, 2011, Pharmaceutical Research.

A study of different approaches to the electrostatic interaction in force field methods for organic crystals

Frank J. J. Leusen, S. Brodersen, F. Leusen, 2003 .

Predicting spontaneous racemate resolution using recent developments in crystal structure prediction

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

Multipoles versus charges in the 1999 crystal structure prediction test

W. Mooij, F. Leusen, 2001 .

Crystal structure prediction of organic pigments: quinacridone as an example

F. Leusen, P. Verwer, E. Vlieg, 2007, Journal of applied crystallography.

Crystal structure solution and prediction via global and local optimization

C. M. Freeman, J. M. Newsam, F. Leusen, 1999 .

π-acceptor amide group for liquid chromatographic chiral separations with special emphasis on the 3,5-dinitrobenzoyl amide

F. Leusen, H. Karfunkel, R. Däppen, 1989 .

B. Rohde, H. R. Karfunkel, Robert J. Gdanitz, 1993, J. Comput. Chem..

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.