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We study the thermodynamic stability at low temperatures of a series of alkali-metal-zinc double-cation borohydrides, including LiZn(BH4)(3), LiZn2(BH4)(5), NaZn(BH4)(3), NaZn2(BH4)(5), KZn(BH4)(3), and KZn2(BH4)(5). While LiZn2(BH4)(5), NaZn(BH4)(3), NaZn ...
Use of the non-local correlation functional vdW-DF (from 'van der Waals density functional'; Dion M et al 2004 Phys. Rev. Lett. 92 246401) has become a popular approach for including van der Waals interactions within density functional theory. In this work ...
We investigate the accuracy provided by different treatments of the exchange and correlation effects, in particular the London dispersion forces, on the properties of liquid water using ab initio molecular dynamics simulations with density functional theor ...
Neutral and charged assemblies of π-conjugated molecules span the field of organic electronics. Electronic structure computations can provide valuable information regarding the nature of the intermolecular interactions within molecular precursors to organi ...
This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...
The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great chall ...
The presence of H2O in postcombustion gas streams is an important technical issue for deploying CO2-selective adsorbents. Because of its permanent dipole, H2O can interact strongly with materials where the selectivity for CO2 is a consequence of its quadru ...
In this paper, a detailed density functional theory analysis of oxygen binding to Mg(0001) and subsequent clustering is presented. Oxygen monomer adsorption to Mg(0001) is demonstrated to be subsurface. It is shown that magnesium mediates an attractive oxy ...
We report here a new cationic bis-cyclometallated iridium(III) complex, 1, with deep-blue emission at 440 nm and its use in Light-emitting Electrochemical Cells (LECs). The design is based on the 2',6'-difluoro-2,3'-bipyridine skeleton as the cyclometallat ...
We realize an integrated hybrid optonanomechanical transducer for the detection of weak forces. We propose and demonstrate with our system that dissipative feedback dramatically decreases the averaging time necessary to detect an incoherent force. (C) 2011 ...