Towards an atomistic understanding of polymorphism in molecular solids

Understanding and controlling polymorphism in molecular solids is a major unsolved problem in crystal engineering. While the ability to calculate accurate lattice energies with atomistic modelling provides valuable insight into the associated energy scales, existing methods cannot connect energy dif...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-05, Vol.24 (18), p.11278-11294
Hauptverfasser:	la Vega, Arturo Sauza-de, Duarte, Leonardo J, Silva, Arnaldo F, Skelton, Jonathan M, Rocha-Rinza, Tomás, Popelier, Paul L. A
Format:	Artikel
Sprache:	eng
Schlagworte:	Crystal lattices Electrostatics Energy Energy gradient Intermolecular forces Microbalances Polymorphism Quantum chemistry Succinic acid Topology
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!