Harnessing complexity in molecular self-assembly using computer simulations

Xiangze Zeng, Lizhe Zhu, Xiaoyan Zheng, Marco Cecchini, Xuhui Huang

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


Computer simulations offer a powerful strategy to explore self-assembly with atomic resolution. Here, we review recent computational studies focusing on both thermodynamic and kinetic aspects.
Original languageEnglish (US)
Pages (from-to)6767-6776
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number10
StatePublished - 2018
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2021-04-06
Acknowledgements: This work was supported by the Hong Kong Research Grant Council (F-HKUST605/15, HKUST C6009-15G, 16305817, 16302214, 16304215, 16318816, AoE/P-705/16, M-HKUST601/13, and T13-607/12R), KAUST16SC02, Shenzhen Science and Technology Innovation Committee (JCYJ20170413173837121), and Innovation and Technology Commission (ITCPD/17-9 and ITC-CNERC14SC01). Funding from Agence Nationale de la Recherche (ANR) through the LabEx project Chemistry of Complex Systems (CSC-MCE-13), the International Center for Frontier Research in Chemistry (icFRC), and PHC PROCORE (3530WG) to M. C. is gratefully acknowledged. X. H. is the Padma Harilela Associate Professor of Science.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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