Concepedia

Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction

P. Lucaioli, Elisa Nauha, Ilaria Gimondi, Louise S. Price, Rui Guo, Luca Iuzzolino, Ishwar Singh, Matteo Salvalaglio, Sarah L. Price, N. Blagden

CrystEngComm · 2018 · 32 citations · 48 references

DOI

Concepts

Abstract

A new polymorph of succinic acid is an unusually challenging test for metastable polymorph prediction.

References

48

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Crystal structure refinement with<i>SHELXL</i>

George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry · 2014 · 42.5K citations · Full text

, , +16

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

, , +17

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

, , +17

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

, , +17