Concept

Van der Waals force

Related publications (274)

Structural characterization of eutectic aqueous NaCl solutions under variable temperature and pressure conditions

The structure of amorphous NaCl solutions produced by fast quenching is studied as a function of pressure, up to 4 GPa, by combined neutron diffraction experiments and classical molecular dynamics simulations. Similarly to LiCl solutions the system amorphi ...

Royal Society of Chemistry2015

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers ...

American Institute of Physics2015

Infinite geometric frustration in a cubic dipole cluster

Tobias Schneider

The geometric arrangement of interacting (magnetic) dipoles is a question of fundamental importance in physics, chemistry, and engineering. Motivated by recent progress concerning the self-assembly of magnetic structures, the equilibrium orientation of eig ...

American Physical Society2015

A fast charge-dependent atom-pairwise dispersion correction for DFTB3

Riccardo Petraglia

Organic electronic materials remarkably illustrate the importance of the "weak" dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work introduces a fast atom-pairwise dispersion correction, dDMC tha ...

Wiley-Blackwell2015

How colloid-colloid interactions and hydrodynamic effects influence the percolation threshold: A simulation study in alumina suspensions

Paul Bowen

The percolation behavior of alumina suspensions is studied by computer simulations. The percolation threshold phi(c), is calculated, determining the key factors that affect its magnitude: the strength of colloid-colloid attraction and the presence of hydro ...

Elsevier2015

A simple spiro-type hole transporting material for efficient perovskite solar cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Rosario Scopelliti, Kurt Schenk, Peng Gao, Jingshan Luo, Ines Raabe, Paramaguru Ganesan, Kunwu Fu

We developed a cost-effective spiro-type 4,4 ',4 '',4 '''-(2H,2 ' H,4H,4 ' H-3,3 '-spiro-bi[thieno[3,4-b][1,4] dioxepine]-6,6 ',8,8 '-tetrayl) tetrakis(N,N-bis(4-methoxyphenyl)aniline) hole transporting material (PST1) for perovskite solar cells (PSCs) th ...

Royal Society of Chemistry2015

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Eric Albert Georges Bremond, Nikolay Golubev

The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...

American Institute of Physics2014

Quantifying Intra- and Intermolecular Phenomena: Challenging yet Exciting Territory for Quantum Chemistry

van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standar ...

Swiss Chemical Soc2014

Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study

Ning Yan

Analysis of infrared spectra of palladium nanoparticles (NPs) immersed in the tri-tert-butyl-R-phosphonium-based ionic liquids (ILs) demonstrates that both cations and anions of the ILs interact with the NPs. According to quantum-chemical simulations of th ...

Royal Soc Chemistry2014

Towards comprehensive capture of human grasping and manipulation skills

Aude Billard, Sahar El Khoury, Ravin Luis De Souza, José Santos-Victor

Grasping plays a central role in our daily life. To interact with objects surrounding them, people use a large diversity of hand configurations in combination with forces ranging from the small ones involved in manipulating a pen for writing, to larger for ...

2014

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