Concept

Semi-empirical quantum chemistry method

Related publications (153)

Conformational Changes and Aggregation of Alginic Acid as Determined By Fluorescence Correlation Spectroscopy

Marianne Seijo, Fabrice Avaltroni, Serge Stoll

Insight into the conformations and aggregation of alginic acid was gained by measuring its diffusion coefficient at very dilute concentrations using fluorescence correlation spectroscopy. Both the pH and ionic strength (I) had an important influence on the ...

American Chemical Society2007

First-principles description of ferroelectric/electrode interfaces and properties of not very thin ferroelectric capacitors

Nava Setter, Alexander Tagantsev, Guido Gerra

We formulate an approach to the size effect problem in ferroelectric-electrode systems where ab initio calculations are combined with a phenomenological framework. The parameters of the model can be extracted from the calculations, while experimentally ver ...

Ieee Service Center, 445 Hoes Lane, Po Box 1331, Piscataway, Nj 08855-1331 Usa2007

Molecular dynamics simulation of radiation damage in bcc tungsten

Molecular dynamics (MD) simulations are performed to assess the primary damage due to high-energy neutron irradiation in bcc tungsten. For short-range interactions two different universal potentials are used, while for long-range interactions, two empirica ...

2007

Study of cascades damage in Ni by MD with different interatomic potentials

Zhongwen Yao

Molecular dynamics (MD) simulations, performed with embedded atom potentials, are used to understand the formation of defects following displacement cascades in Ni. Different empirical potentials, presenting large differences in stacking fault energy (SFE) ...

2007

Assessment of Fault Location in Power Distribution Networks

Mario Paolone, Carlo Alberto Nucci

Methods aimed at locating the position where a fault is occurred can be seen as part of a complex measurement system oriented at more general power quality purposes. This paper faces the comparison between two methods recently proposed in literature for fa ...

2007

Phase 2: A guide for the use of Long-Life Semi-Rigid Pavements

Nicolas Bueche, Mehdi Ould Henia

This Phase 2 Report demostrates that the technology available for long life semi-rigid pavements is not as developed as that for fully-flexible pavement types. Whereas the concept of long-life fully-flexible pavements has been adopted in some European pave ...

2007

Resolving the geometry of biomolecules imaged by cryo electron tomography

Francesco Piazza

In this paper, we describe two methods for computerized analysis of cryo electron tomography reconstructions of biomolecules. Both methods aim at quantifying the degree of structural flexibility of macromolecules and eventually resolving the inner dynamics ...

2007

Effect of counterions on the interactions of charged oligothiophenes

Nicola Marzari

The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6-) has on the intermolecular interactions between ...

2006

Ab initio studies of layering behavior of liquid sodium surfaces and interfaces

Nicola Marzari

We have studied the liquid surface of sodium with extensive ab initio molecular dynamics simulations based on ensemble density-functional theory. We find clear evidence of layering in the direction perpendicular to the surface that persists to temperatures ...

2006

Assessment of Fault Location in Power Distribution Networks

Mario Paolone, Carlo Alberto Nucci

2006

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