• Publications
  • Influence
Direct detection of sub-GeV dark matter with semiconductor targets
A bstractDark matter in the sub-GeV mass range is a theoretically motivated but largely unexplored paradigm. Such light masses are out of reach for conventional nuclear recoil direct detectionExpand
Anomalous nuclear quantum effects in ice.
The theoretical modeling explains these anomalies, and allows us to predict and to experimentally confirm a counter effect, namely, that replacement of 16O by 18O causes a normal lattice contraction. Expand
Electronic structure of semiconductor nanowires
We compute the subband structure of several group IV and III-V 001-, 110-, and 111-oriented nanowires using sp 3 and sp 3 d 5 s * tight-binding models. In particular, we provide the band gap energyExpand
Surface segregation and backscattering in doped silicon nanowires.
It is shown that for wires as large as a few nanometers in diameter, a large proportion of dopants will be trapped and electrically neutralized at surface dangling bond defects, significantly reducing the density of carriers. Expand
Density, structure, and dynamics of water: the effect of van der Waals interactions.
A DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. finds that the density of water is grossly underestimated by G GA functionals, and when a vdW- DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. Expand
Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations.
It is reported here that polarization and dynamic hydrogen bonding effects, so far undetected by crystallography, affect both their activity and selectivity. Expand
Photocatalytic Water Oxidation at the GaN (101̄0)-Water Interface
Domen has observed that the GaN/ZnO semiconductor alloy serves, in the presence of a sacrificial electron scavenger, as a photocatalyst for solar water oxidation, producing H+ and O2 at theExpand
Conductance, surface traps, and passivation in doped silicon nanowires.
It is shown that impurities located in the core of the wire induce a strong resonant backscattering at the impurity bound state energies, which strongly trap both p- and n-type impurities. Expand
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
This work discusses how water’s orientation-dependent hydrogen bonding leads to open tetrahedral cage-like structuring that contributes to its remarkable volumetric and thermal properties. Expand
Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III.
The flexible q-TIP4P/F model of water was employed for this study and the results concerning the capability of the quasi-harmonic approximation are expected to be valid independently of the employed water model. Expand