Imperial College London

DrJerryHeng

Faculty of EngineeringDepartment of Chemical Engineering

Reader in Particle Technology
 
 
 
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Contact

 

+44 (0)20 7594 0784jerry.heng

 
 
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Location

 

417AACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Rosbottom:2020:10.1002/ceat.202000056,
author = {Rosbottom, I and Cheng, TNH and Heng, JYY},
doi = {10.1002/ceat.202000056},
journal = {Chemical Engineering and Technology},
pages = {1152--1159},
title = {Computational analysis of the solid-state and solvation properties of carbamazepine in relation to its polymorphism},
url = {http://dx.doi.org/10.1002/ceat.202000056},
volume = {43},
year = {2020}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - The solventdependent polymorphism of the active pharmaceutical ingredient (API) carbamazepine is interpreted from calculations of the solidstate and APIsolvent intermolecular interactions. These simulations suggested that apolar solutesolute interactions could be disrupted by apolar solvents. In contrast, the polar solutesolute interactions were found to be easily disrupted by polar and protic solvents. This is consistent with experimental observations that the crystallization of the metastable form II is more dominant in apolar solvents. The Mercury program remains the gold standard in terms of usability; however, further expansion into more complex simulation techniques could make this package of even greater use in pharmaceutical manufacturing workflows.
AU - Rosbottom,I
AU - Cheng,TNH
AU - Heng,JYY
DO - 10.1002/ceat.202000056
EP - 1159
PY - 2020///
SN - 0930-7516
SP - 1152
TI - Computational analysis of the solid-state and solvation properties of carbamazepine in relation to its polymorphism
T2 - Chemical Engineering and Technology
UR - http://dx.doi.org/10.1002/ceat.202000056
UR - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000529194900001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR - https://onlinelibrary.wiley.com/doi/full/10.1002/ceat.202000056
UR - http://hdl.handle.net/10044/1/79255
VL - 43
ER -