Concept

Molecular graphics

Publications associées (37)

Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...

Amer Chemical Soc2014

Measured binding coefficients for iodine and ruthenium dyes; implications for recombination in dye sensitised solar cells

Shaik Mohammed Zakeeruddin, Robin Humphry-Baker, Filippo de Angelis, Xiong Li

We have measured the binding coefficients of iodine to three dyes used in Dye Sensitised Solar Cells (DSSCs). Binding coefficients are quantified via the effect of iodine binding on the UV-vis spectrum of the dye. From iodine titration curves of dye sensit ...

Royal Society of Chemistry2012

The jamming scenario—an introduction and outlook

Matthieu Wyart

The jamming scenario of disordered media, formulated about ten years ago, has in recent years been advanced by analyzing model systems of granular media. This has led to various new concepts that are increasingly being explored a variety of systems. This c ...

Oxford2011

Actuated Transitory Metal-Ligand Bond As Tunable Electromechanical Switch

Klaus Kern

Electrically tunable molecules are highly attractive for the construction of molecular devices, such as switches, transistors, or machines. Here, we present a novel nanomechanical element triggered by an electrical bias as external stimulus. We demonstrate ...

2010

Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy

Majed Chergui

The ability to visualize molecular structure in the course of a chemical reaction or a biological function has been a dream of scientists for decades. X-ray absorption spectroscopy (XAS) is ideal in this respect because it is chemically selective and can b ...

2010

Picosecond and femtosecond X-ray absorption spectroscopy of molecular systems

Majed Chergui

The need to visualize molecular structure in the course of a chemical reaction, a phase transformation or a biological function has been a dream of scientists for decades. The development of time-resolved X-ray and electron-based methods is making this tru ...

2010

Location, Tilt, and Binding: A Molecular Dynamics Study of Voltage-Sensitive Dyes in Biomembranes

Marlon Hinner

We present a molecular dynamics study on the interaction of styryl-type voltage-sensitive dyes with a lipid membrane. In this work, voltage-sensitive dyes are proposed as interesting model amphiphiles for biomolecular simulation, due to the wealth of bioph ...

2009

Delocalized surface modes reveal three-dimensional structures of complex biomolecules

Sylvie Roke

Interfaces are important for many processes in chemistry, physics, and biology. Crucial to their properties are the details of the three-dimensional structure of the participating (macro)molecules. Vibrational Sum Frequency Generation (VSFG) is a tool spec ...

2008

Molecular Properties Determined from Relaxation of Long-Lived Spin States

Geoffrey Bodenhausen, Paul Romeo Vasos, Riddhiman Sarkar, Puneet Ahuja

The populations of long-lived spin states, in particular, populations of singlet states that are comprised of antisymmetric combinations of product states, ∣αIβS⟩−∣βIαS⟩, are characterized by very long lifetimes because the dipole-dipole interaction betwee ...

2007

A Starburst-Shaped Heterometallic Compound Incorporating Six Densely Packed Gd3+ Ions

André Merbach, Alain Borel, Eva Jakab Toth, Joao Bruno Livramento Fig.

The heterotritopic ligand [bpy(DTTA)2]8- has two diethylenediamine-tetraacetate units for selective lanthanide(III) coordination and one bipyridine function for selective FeII coordination. In aqueous solution and in the presence of these metals, the ligan ...

2006

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