Dynamics of K<inf>2</inf>Ni<inf>2</inf>(SO<inf>4</inf>)<inf>3</inf> governed by proximity to a 3D spin liquid model

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Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

Cédric Weber, David Daniel O'Regan

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...

National Academy of Sciences2014

First-principles study of H adsorption on graphene/SiC(0001)

Alfredo Pasquarello, Gabriele Sclauzero

The adsorption of atomic H above the carbon buffer layer in the graphene/SiC(0001) interface system is investigated within density functional theory through a set of realistic interface models that do not impose large artificial strains on the graphene. We ...

Wiley-Blackwell2013

Electronic and magnetic properties of bulk Cr tips for scanning tunneling spectroscopy

Fabio Donati

The electronic and magnetic properties of bulk Cr tips for scanning tunneling microscopy have been investigated by means of density functional theory (DFT) calculations and scanning tunneling spectroscopy (STS) measurements. Spin-resolved densities of stat ...

American Physical Society2013

Analysis of dissociation of < c > and < c+a > dislocations to nucleate (1 0 -1 2) twins in Mg

William Curtin

A mechanism for (1 0 (1) over bar 2) twin nucleation in Mg is studied in which edge < c > and mixed < c + a > lattice dislocations dissociate into a stable twin, having at least the minimum 6-layer thickness formed by three glissile twinning dislocations, ...

Institute of Physics2013

Insights into Intrastrand Cross-Link Lesions of DNA from QM/MM Molecular Dynamics Simulations

Ursula Röthlisberger

DNA damages induced by oxidative intrastrand cross-links have been the subject of intense research during the past decade. Yet, the currently available experimental protocols used to isolate such lesions only allow to get structural information about linke ...

2012