259 citations · 1k across the 12 of their papers we have counts for
6 papers · 1 filter
Quantitative Molecular Orbital Energies within a Approximation
Sahar Sharifzadeh, Isaac Tamblyn, Peter Doak +2
Using many-body perturbation theory within the approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of…
Electronic energy level alignment at metal-molecule interfaces with a GW approach
Isaac Tamblyn, Pierre Darancet, Su Ying Quek +2
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benze…
A note on the metallization of compressed liquid hydrogen
Isaac Tamblyn, Stanimir A. Bonev
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared wit…
Structure and phase boundaries of compressed liquid hydrogen
Isaac Tamblyn, Stanimir A. Bonev
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order…
Tetrahedral clustering in molten lithium under pressure
Isaac Tamblyn, Jean-Yves Raty, Stanimir A. Bonev
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of bonded ma…
Properties of Dense Fluid Hydrogen and Helium in Giant Gas Planets
Jan Vorberger, Isaac Tamblyn, Stanimir A. Bonev +1
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molec…