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Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations

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Study of the structural and dynamical properties of a biomimetic compound of diiron proteins via ab initio and hybrid (QM/MM) molecular dynamics simulations

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Mimicking Enzymatic Active Sites on Surfaces for Energy Conversion Chemistry

Optimizing Oxygen Reduction Catalyst Morphologies from First Principles

DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Band offsets at the Ge/GeO2 interface through hybrid density functionals

3D Imaging of the Fermi Surface by Thermal Diffuse Scattering

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Spectral coarse graining and synchronization in oscillator networks