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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…
Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
Andrea Zen, Sandro Sorella, Michael J. Gillan +2
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum c…
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…