• Topics
  • CONFLEX is featured on Gaussian's YouTube channel.
  • This video will demonstrate how to locate conformations through CONFLEX.

By constructing new molecular force field parameters for 10 rare earth elements and using the crystal structure optimization function of CONFLEX, we have succeeded in reproducing the crystal structures of rare earth complexes containing common ligands.
The paper can be viewed below (Access Free): Computational Studies for Crystal Structures of Helicate Lanthanide Complexes Based on X-ray Analyses
Naofumi Nakayama, Masahiro Hijikata, Hitomi Ohmagari, Hideyuki Tanaka, Yudai Inazuka, Daisuke Saito, Shigeaki Obata, Kazuo Ohta, Masako Kato, Hitoshi Goto, and Miki Hasegawa

  • CONFLEX is introduced at the web site of 'Exploring Chemistry with Electronic Structure Methods' by Gaussian, Inc. Conformational Searching with CONFLEX

    • 6th blind test of organic crystal structure prediction methods
    The CONFLEX development team participated in the 6th Crystal Structure Search Contest organized by The Cambridge Crystallographic Data Centre. This is the first participation from a Japanese institution.
    The crystal structure search function used here has already been introduced in CONFLEX7 and later.
    The results of the contest have been published in a paper, which can be viewed below.
    Acta Cryst. (2016). B72, 439-459
    http://dx.doi.org/10.1107/S2052520616007447