Share This Author
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 detection…
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.
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 energy…
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.
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.
Density, structure, and dynamics of water: the effect of van der Waals interactions.
- Jue Wang, G. Román-Pérez, J. Soler, E. Artacho, M. Fernández-Serra
- PhysicsThe Journal of chemical physics
- 15 May 2010
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.
Machine learning accurate exchange and correlation functionals of the electronic density
This work proposes a framework to create density functionals using supervised machine learning, termed NeuralXC, designed to lift the accuracy of baseline functionals towards that provided by more accurate methods while maintaining their efficiency.
Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations.
- Lucy Heady, M. Fernández-Serra, M. Payne
- Chemistry, BiologyJournal of medicinal chemistry
- 3 August 2006
It is reported here that polarization and dynamic hydrogen bonding effects, so far undetected by crystallography, affect both their activity and selectivity.
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
- E. Brini, C. J. Fennell, M. Fernández-Serra, B. Hribar-Lee, M. Lukšič, K. Dill
- ChemistryChemical reviews
- 26 September 2017
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.
Visualization of lithium-ion transport and phase evolution within and between manganese oxide nanorods
Results indicate lithium-ion transport is not confined within a single nanorod and may provide a paradigm shift for one-dimensional tunnelled materials, particularly towards achieving high-rate capability.