Related Experiment Video
Updated: Dec 13, 2025

10:07
Generating Controlled, Dynamic Chemical Landscapes to Study Microbial Behavior
Published on: January 31, 2020
6.5K
Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
Riccardo Montis1, Roger J Davey1, Sarah E Wright1
1Department of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK.
Angewandte Chemie (International Ed. in English)
|July 31, 2020
Abstract:
We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promising complementary way of ranking putative crystal structures.
Keywords:
computational chemistrycrystal structure predictioncrystallizationpolymorphismsurface rugosity
