Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals-Reference-Cited by-同舟云学术

Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals

Published:2011-05-09 Issue:6 Volume:7 Page:1998-2016
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kazantsev A. V.¹,Karamertzanis P. G.¹,Adjiman C. S.¹,Pantelides C. C.¹

Affiliation:

1. Centre for Process Systems Engineering, Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100597e

Reference43 articles.

1. Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations

2. The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction

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

4. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

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