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The Interplay of Covalency, Hydrogen Bonding and Dispersion Leads to a Long Range Chiral Network: The Example of 2-Butanol
Melissa L. Liriano, Javier Carrasco, Emily A. Lewis +6
The assembly of complex structures is driven by an interplay between several intermolecular interactions, from strong covalent bonds to weaker dispersion forces. Surface-based self…
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules
Yasmine S. Al-Hamdani, Dario Alfè, O. Anatole von Lilienfeld +1
Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still ho…
Perspective: How good is DFT for water?
M. J. Gillan, D. Alfè, A. Michaelides
Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, su…