This is the personal website of Dr. Eric Joseph Chan Ph.D (Chem)
This site acts as a repository for software codes or scripts related to some previous research efforts in crystallography. Below images are taken from the postdoc at ANU (2007-2009). for more information pls. see the related papers.   


(left) Diffuse Scattering diffraction space section from single crystal of Benzocaine collected using synchrotron X-rays. The features correspond to disorder in the crystal that is associated with a solid-solid phase transitional phenomena and can be described using computer simulations that represent the disordered crystal.        



(left) Three polymorphic phases of benzocaine. the molecules in the lattice are related on average by different symmetry operations. 


   more info. about me at linkedin page


(left) Results for different multi-state Ising models used to describe the phase transitional behavior of benzocaine. Each model can be used to calculate a diffraction pattern that can be compared to observed features. Models are shown with corresponding diffraction features on the right.  


 Publications List:

     ·     E.J. Chan and D. J. Goossens “A method to perform modulated structure studies using the program ZMC, J. Appl. Cryst., (2017), accepted.

     ·     E.J. Chan and M. A. Neumann “An Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte           Carlo Simulations of Crystalline Aspirin., JCTC (2017), submitted.

·      E.J. Chan, et. al., “On the application of GCMC simulation to predict the absorption properties of multiple disordered solvents binding in API crystal lattices A Case Study.”, Mol. Pharm., (2016), under revision. 

·     E.J. Chan, “On the Use of Molecular Simulation for Calculating Thermal Diffuse Scattering in Molecular Crystals”, J. Appl. Cryst., (2015), 48, 1420-1428.


·     E. J. Chan, L. Derdour and R. Tejwani, "Calculating a Characteristic Growth Effect Curvature from molecular simulations that can be used to Correlate Factors Influencing Crystalline growth and properties."  (2015) CG&D, 15(12), 5754-5766.


·     E. J. Chan, Q. Gao and M. Dabros, "Understanding the structure details when drying hydrate crystals of pharmaceuticals – Interpretations from diffuse scattering and inter-modulation satellites of a partially dehydrated crystal." Acta. Cryst., B70 (2014) 555-567 .


·     E. J. Chan and D. J. Goossens and A. P. Heerdegen, " Study of the single crystal X-ray diffuse scattering in paracetamol polymorphs." Acta Cryst., B68 (2012) 80-88.


·     E. J. Chan, T. R. Welberry, D. J. Goossens and A. P. Heerdegen, "A diffuse scattering study of Aspirin forms I and II." Acta Cryst., B66 (2010) 696-707.


·     E. J. Chan, T. R. Welberry, "Precursor effects of the orthorhombic to monoclinic phase transition in benzocaine form (II) revealed by X-ray diffuse scattering." Acta. Cryst. B66, (2009) 260-270.


·     E. J. Chan, T. R. Welberry, D. J. Goossens and A. P. Heerdegen, " A refinement strategy for Monte Carlo modeling of diffuse scattering from molecular crystal systems.” j. Appl. Cryst., (2010) 913-915.


·     E. J. Chan, T. R. Welberry, A. P. Heerdegen, D. J. Goossens, A. P. Beasley and P. J. Chupas, "Single-crystal diffuse scattering studies on polymorphs of molecular crystals. I. The room-temperature polymorphs of the drug benzocaine" Acta Cryst., B65 (2009) 382-392.


·     E. J. Chan, A. D. Rae, T. R. Welberry, "On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II)" Acta Cryst., B65 (2009) 509-515.

·     D.J. Goossens and E. J. Chan,  "Synchrotron X-ray Diffuse Scattering from a stable polymorphic material" Acta. Cryst., B (2016) accepted.

·     T. R. Welberry, E. J. Chan, D. J. Goossens and A. P. Heerdegen, 'Use of Monte-Carlo simulation for the interpretation and analysis of diffuse scattering', Phase Transitions, 1029-0338 (2010) 80-98.


·     T. R. Welberry, D. J. Goossens, E. J. Chan and A. P. Heerdegen, ‘Diffuse scattering as an aid to the understanding of polymorphism in pharmaceuticals’, Metallurgical and Materials transactions A, 43A(2012) 1434-1444.


·     D. J. Goossens, A. P. Heerdegen, E. J. Chan and T. R. Welberry, “Monte Carlo Modelling of Diffuse Scattering from Single Crystals: The Program ZMC”, Metallurgical and Materials Transactions A, (2010), 1073-5623 (Print) 1543-1940 (Online).


·     E. J. Chan, B. G. Cox, J. M. Harrowfield, M. I. Ogden, B. W. Skelton and A. H. White, “Cation solvation in the solid state - temperature-dependant crystal structures in some metal perchlorates solvated by dimethylsulfoxide”, Inorg. Chim. Acta 357 (2004) 2365.


·     E. J. Chan, J. S. Edmonds, K. Kazawa, B. W. Skelton and A. H. White, “The Crystal Structure of Methylphenylarsinic Acid, a Contaminant of Rice Plants and Groundwater”, Chem. Lett. 36 (2007) 160-161.


·     E. J. Chan, A. H. White, B. W. Skelton “Structural Characterization of Some Coinage Metal(I) Thiosulfate Complexes”, Z. Anorg. Allg. Chem., 634 (2008) 2825-2844.


·     E. J. Chan, J. M. Harrowfield, B. W. Skelton, A. H. White, “Alcohol Solvates of Lanthanoid(III) Trifluoromethanesulfonates”, Z. Anorg. Allg. Chem., 635 (2009) 456-461.


·     E. J. Chan, “Tris(ethanol-O)tris(picrato-O,O')lanthanum(III) tri-2-pyridylamine solvate”, Acta Cryst., E64 (2008) m984-m985.

    ·     E.J. Chan, et. al. “Disorder in the 1,11-undecanedioic acid Urea Inclusion Compound - A Case Study Using Single Crystal X-ray Diffuse Scattering Analysis”, Acta            Cryst., (2017), under-revision.

    ·     E.J. Chan and A. Abraham, “Understanding Phases and Phase separation in Liquid Crystal Drug Delivery Systems Using Deuterium Solid-state NMR.” (2017),                molecular pharmaceutics submitted.

·     F. Marchetti, C. Pettinari, R. Pettinari, A. Cerquetella, A. Cingolani, E. J. Chan, K. Kozawa, B. W. Skelton, A. H. White, R. Wanke, M. L. Kuznetsov, L. Martins and A. Pombeiro, "Areneruthenium(II) 4-Acyl-5-pyrazolonate Derivatives; Coordination Chemistry, Redox Properties, and Reactivity", Inorg. Chem., 46 (2007) 8245-8257.


·     S. Mutrofin, E. J. Chan, P. C. Healy, A. Marinelli, J. Ngoune, C. Pettinari, R. Pettinari, N. Somers, B. W. Skelton and A. H. White, "Structural forms in complexes of 2,9-dimethyl-1,10-phenanthroline with simple salts of copper(I) and other univalent 'closed shell' species", Inorg. Chim. Acta, 361(2008) 2365-2374.


·     Pettinari, R., Pettinari, C., Marchetti, F., Gobetto, R., Nervi, C., Chierotti, M. R., Chan, E. J., Skelton, B. W. & White, A. H., “Solid-State 15N CPMAS NMR and Computational Analysis of Ligand Hapticity in Rhodium Poly(pyrazolyl)borate Complexes” Inorganic Chemistry, 49(2010) 11205-11215.


·     P. J. Larkin, M. Dabros, B. Sarsfield, E. Chan, J. T. Carriere and B. C. Smith, " Polymorph Characterization of Active Pharmaceutical Ingredients (APIs) using Low Frequency Raman Spectroscopy." Applied Spectroscopy, 68:7(2014), 758-776.


·     E. J. Chan, S. Grabowsky, J. M. Harrowfield, M. W. Shi, B. W. Skelton, A. N. Sobolev and A. H. White,   " Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts" Cryst. Eng. Comm., 16(2014), 4508-4538   DOI: 10.1039/c4ce00095a,  http://xlink.rsc.org/?doi=C4CE00095A


·     L. Derdour and E. J. Chan, “A semi-theoretical model for supersaturation and aspect ratio for size-dependent crystal growth” (2014) AIChE Journal, accepted.