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5 papers · 2 filters
Ice is Born in Low-Mobility Regions of Supercooled Liquid Water
Martin Fitzner, Gabriele C. Sosso, Stephen J. Cox +1
When an ice crystal is born from liquid water two key changes occur: (i) the molecules order; and (ii) the mobility of the molecules drops as they adopt their lattice positions. Mo…
On the voltage-controlled assembly of NP arrays at electrochemical solid/liquid interfaces
Cristian Zagar, Ryan-Rys Griffith, Rudolf Podgornik +1
Research in the field of nanoplasmonic metamaterials is moving towards more and more interesting and, potentially useful, applications. The present work tackles the problem of nano…
Dynamics and thermodynamics of Ibuprofen conformational isomerism at the crystal/solution interface
Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano +1
Conformational flexibility of molecules involved in crystal growth and dissolution is rarely investigated in detail, and usually considered to be negligible in the formulation of m…
Prediction of electronic couplings for molecular charge transfer using optimally-tuned range-separated hybrid functionals
Debashree Manna, Jochen Blumberger, Jan M. L. Martin +1
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from t…
Fast and accurate quantum Monte Carlo for molecular crystals
Andrea Zen, Jan Gerit Brandenburg, Jiří Klimeš +3
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy…