about
The ab initio simulation of the Earth's coreProton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIcThermal and electrical conductivity of iron at Earth's core conditions.Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate.Fine tuning of graphene-metal adhesion by surface alloyingToward Accurate Adsorption Energetics on Clay Surfaces.Nanoscale π-π stacked molecules are bound by collective charge fluctuationsSaturation of electrical resistivity of solid iron at Earth's core conditions.Perspective: How good is DFT for water?Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic FrameworksEnergy benchmarks for water clusters and ice structures from an embedded many-body expansion.First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects.Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.Assessment of density functional theory for iron(II) molecules across the spin-crossover transition.First-principles energetics of water clusters and ice: a many-body analysis.The water-benzene interaction: insight from electronic structure theories.Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo.Analyzing the errors of DFT approximations for compressed water systems.Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces.Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.Fast and accurate quantum Monte Carlo for molecular crystals.Bottom-up approach for the low-cost synthesis of graphene-alumina nanosheet interfaces using bimetallic alloys.Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems.Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature.Molecular Lifting, Twisting, and Curling during Metal-Assisted Polycyclic Hydrocarbon Dehydrogenation.Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's coreConstraints on the composition of the Earth's core from ab initio calculationsEpitaxy of Nanocrystalline Silicon Carbide on Si(111) at Room TemperatureTuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small moleculesCommunication: Water on hexagonal boron nitride from diffusion Monte CarloCooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at CoroneneWater on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak bindingCommunication: On the stability of ice 0, ice i, and IhThermal Stability of Corrugated Epitaxial Graphene Grown on Re(0001)Phonon density of states of iron up to 153 gigapascalsAb initio thermodynamics and phase diagram of solid magnesium: a comparison of the LDA and GGAComparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculationsAb initio melting curve of copper by the phase coexistence approachAb initio melting curve of molybdenum by the phase coexistence method
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P50
description
researcher
@en
wetenschapper
@nl
name
D Alfè
@en
D Alfè
@nl
type
label
D Alfè
@en
D Alfè
@nl
prefLabel
D Alfè
@en
D Alfè
@nl
P106
P31
P496
0000-0002-9741-8678