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We study a two-dimensional two-component Fermi gas with attractive or repulsive short-range interactions at zero temperature. We use Diffusion Monte Carlo with Fixed Node approximation in order to calculate the energy per particle and the opposite spin pai ...
We present a new generation of coarse-grained (CG) potentials that account for a simplified electrostatic description of soluble proteins. The treatment of permanent electrostatic dipoles of the backbone and polar side-chains allows to simulate proteins, p ...
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 ...
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 ...
Single-molecule Forster resonance energy transfer (FRET) and photoinduced electron transfer (PET) have developed into versatile and complementary methods for probing distances and dynamics in biomolecules. Here we show that the two methods can be combined ...
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 ...
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 ...
The possibility of modifying the intermolecular interactions of absorbed benzene-carboxylic acids from coordination to hydrogen bonding by changing their surface coverage is demonstrated through a combination of scanning tunnelling microscopy, X-ray photo- ...
Studying solvation of a large molecule on an atomic level is challenging because of the transient character and inhomogeneity of hydrogen bonding in liquid water. We studied water clusters of a protonated macrocyclic decapeptide, gramicidin S, which were p ...
DNA supercoiling plays a role in genetic control by imposing torsional stress. This can induce writhe, which changes the global shape of the DNA. We have used atomistic molecular dynamics simulations to partition the free energy changes driving the writhin ...