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Modeling non-covalent interactions in condensed phase

Related publications (116)

Growth and characterization of specific self-assembled supramolecular architectures at crystal surfaces

In the framework of this thesis self-assembled supramolecular architectures of several molecular species on crystal metal surfaces are characterized. These investigations combine results obtained by means of scanning tunneling microscopy (STM), scanning tu ...

EPFL2008

Conformation of Circular DNA in Two Dimensions

Giovanni Dietler, Guillaume Witz, Kristian Rechendorff

The conformation of circular DNA molecules of various lengths adsorbed in a 2D conformation on a mica surface is studied. The results confirm the conjecture that the critical exponent ν is topologically invariant and equal to the self-avoiding walk value ( ...

American Physical Society2008

Polyelectrolyte complex formation at defined interfaces and structure formation in solution studied by analytical ultracentrifugation

Laurent Bourdillon

The interactions and structural formation of polyelectrolytes in solution and environmental stimuli-responsive water-soluble polymers are subjects of intense academic research, development, and application. An increasing number of novel materials are being ...

EPFL2006

Solvation dynamics at liquid/metal-IV oxide interfaces

Erwin Portuondo Campa

This thesis presents a comparative study of the ultrafast solvation dynamics of liquids in bulk conditions, and at the interfaces of metal-IV oxides (specifically TiO2 and ZrO2), using ultrafast spectroscopy techniques. In the first part of the thesis we r ...

EPFL2006

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

Nicola Marzari, Matteo Cococcioni, François Gygi

The electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem. 23, 662 (2002); Int. J. Quantum Chem. 93, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical ...

2006

Low-dimensional supramolecular architectures at metal surfaces

Sebastian Stepanow

This thesis is concerned with supramolecular architectures assembled at metal surfaces. The investigations pursued two objectives. On the one hand, the focus was placed on the fabrication of low-dimensional surface-supported network structures by applying ...

EPFL2005

Formation of Microcapsules from Polyelectrolyte and Covalent Interactions

Urs von Stockar, Ian William Marison, Véronique Breguet, Raphaël Gugerli, Mimma Pernetti

A new approach combining electrostatic and covalent bonds was established for the formation of resistant capsules with long-term stability under physiol. conditions. Three kinds of interactions were generated in the same membrane: (1) electrostatic bonds b ...

2005

Ab initio transport properties of nanostructures from maximally localized Wannier functions

Nicola Marzari

We present a comprehensive first-principles study of the ballistic transport properties of low-dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in the presence of defects. An approach is introduced where quantum conduc ...

2004

Evidence for the Blue 10p S62+ Dication in Solutions of S8(AsF6)2: A Computational Study Including Solvation Energies

The energetics of dissocn. reactions of S82+ into stoichiometric mixts. of Sn+, n = 2-7, and Sm2+, m = 3, 4, 6, 10, were investigated by the B3PW91 method [6-311+G(3df)//6-311+G*] in the gas phase and in soln., with solvation energies calcd. using the SCIP ...

2004

Charge density, solvent polarity and counterion nature effects on the solution properties of some polycations

Jutta Christine Wandrey

The electrolytic cond. and soln. viscosity of some strong polycations, which possess the ammonium quaternary centers either attached to an acrylic macromol. chain (polycation PDMAEMQ type), or in the backbone (polycation PCA type), have been measured to id ...

2004

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