Imperial College London

Prof Claire S. Adjiman FREng

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Chemical Engineering



+44 (0)20 7594 6638c.adjiman Website




Ms Sevgi Thompson +44 (0)20 7594 1478




608Roderic Hill BuildingSouth Kensington Campus






BibTex format

author = {Bowskill, DH and Sugden, IJ and George, N and Keates, A and Webb, J and Pantelides, CC and Adjiman, CS},
booktitle = {Computer Aided Chemical Engineering},
doi = {10.1016/B978-0-12-823377-1.50083-5},
pages = {493--498},
title = {Efficient Parameterization of a Surrogate Model of Molecular Interactions in Crystals},
url = {},
year = {2020}

RIS format (EndNote, RefMan)

AB - © 2020 Elsevier B.V. We propose a surrogate model for lattice energy that allows the accurate prediction of the crystal structures formed by a given molecule and their relative stability ranking. The model is derived from a combination of isolated-molecule quantum mechanical calculations and a relatively small number of more expensive solid-state DFT-D computations. The surrogate model provides an effective mechanism for refining the crystal structure landscape predicted by current Crystal Structure Prediction methodologies. Applied to the agrochemical Chlorothalonil, the approach is shown to be highly accurate whilst reducing the computational costs by approximately a factor of 20 compared to refinement of all structures using solid-state DFT.
AU - Bowskill,DH
AU - Sugden,IJ
AU - George,N
AU - Keates,A
AU - Webb,J
AU - Pantelides,CC
AU - Adjiman,CS
DO - 10.1016/B978-0-12-823377-1.50083-5
EP - 498
PY - 2020///
SP - 493
TI - Efficient Parameterization of a Surrogate Model of Molecular Interactions in Crystals
T1 - Computer Aided Chemical Engineering
UR -
ER -