Concept

Chemical polarity

Related publications (273)

Preparation of Translationally Cold Neutral Molecules

Andreas Osterwalder, Giulia Di Domenicantonio, Benjamin Bertsche

Efforts at EPFL to obtain translationally cold neutral molecules are described. Active deceleration of polar molecules is performed by confining the molecules in moving three-dimensional electrostatic traps, and by appropriately choosing the velocity of th ...

2011

Accurate potential energy surfaces with a DFT plus U(R) approach

Nicola Marzari

We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...

2011

Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals

Nicola Marzari

Triatomic transition-metal oxides in the "inserted dioxide" (O-M-O) structure represent one of the simplest examples of systems that undergo qualitative geometrical changes via subtle electronic-structure modulation. We consider here three transition-metal ...

2011

Ultrafast excited-state dynamics of strongly coupled porphyrin/core-substituted-naphthalenediimide dyads

Natalie Renuka Banerji, Eric Vauthey

The photophysics and excited-state dynamics of two dyads consisting of either a free-base or a zinc-tetraphenylporphyrin linked through a rigid bridge to a core-substituted naphthalenediimide (NDI) have been investigated by femtosecond-resolved spectroscop ...

2011

Modern electron microscopy resolved in space, energy and time

Fabrizio Carbone

Recent pioneering experiments combining ultrafast lasers with electron-based technology demonstrated the possibility to obtain real-time information about chemical bonds and their dynamics during reactions and phase transformation. These techniques have be ...

2011

Exploring the Chemical Space of Known and Unknown Organic Small Molecules at www.gdb.unibe.ch

Jean-Louis Reymond

Organic small molecules are of particular interest for medicinal chemistry since they comprise many biologically active compounds which are potential drugs. To understand this vast chemical space, we are enumerating all possible organic molecules to create ...

2011

Highly Efficient CdS Quantum Dot-Sensitized Solar Cells Based on a Modified Polysulfide Electrolyte

Ulf Anders Hagfeldt

A modified polysulfide redox couple, [(CH3)4N]2S/[(CH3)4N]2Sn, in an org. solvent (3-methoxypropionitrile) was employed in CdS quantum dot-sensitized solar cells (QDSSCs), and an unprecedented energy conversion efficiency of up to 3.2% was obtained under a ...

2011

Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Majed Chergui, Ivano Tavernelli, Paul Beaud, Thomas James Penfold, Van Thai Pham, Amal El Nahhas, Renske Marjan van der Veen, Frederico Alves Lima

Picosecond and femtosecond X-ray absorption spectroscopy is used to probe the changes of the solvent shell structure upon electron abstraction of aqueous iodide using an ultrashort laser pulse. The transient L-1,L-3 edge EXAFS at 50 ps time delay points to ...

2011

Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Using hybrid density functional calculations, we investigate possible origins for the large variation of band offsets measured at Ge/GeO2 interfaces. We consider atomistic model interfaces with both amorphous and crystalline oxides, in which the bond densi ...

Elsevier2011

Melittin Adsorption and Lipid Monolayer Disruption at Liquid-Liquid Interfaces

Hubert Girault, Manuel Alejandro Méndez Agudelo, Yu Lu, Zahra Nazemi

Melittin, a membrane-active peptide with antimicrobial activity, was investigated at the interface formed between two immiscible electrolyte solutions (ITIES) supported on a metallic electrode. Ion-transfer voltammetry showed well-defined semi-reversible t ...

American Chemical Society2011

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