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Related publications (29)

Efficient and selective carbon dioxide reduction on low cost protected Cu2O photocathodes using a molecular catalyst

Michael Graetzel, Mohammad Khaja Nazeeruddin, Peng Gao, Jingshan Luo, Thomas Moehl, Matthew Thomas Mayer, Stanley David Tilley, Marcel Roland Schreier

Photoelectrochemical reduction of CO2 to CO was driven by a TiO2-protected Cu2O photocathode paired with a rhenium bipyridyl catalyst. Efficient and selective CO evolution was shown to be stable over several hours. The use of protic solution additives to o ...

Royal Soc Chemistry2015

Assessment of phase-field-crystal concepts using long-time molecular dynamics

William Curtin, Kristopher Learion Baker

The ability of the phase-field-crystal (PFC) model to quantitatively predict atomistic defect structures in crystalline solids is addressed. First, general aspects of the PFC model are discussed within the context of obtaining quantitative results in solid ...

American Physical Society2015

Facile synthesis of oligoyne amphiphiles and their rotaxanes

Holger Frauenrath, Stephen Schrettl, Tobias Hoheisel, Martin Fritzsche, Ruth Szilluweit, Emmanuel Romaric Contal

Carbon-rich organic compounds containing a series of conjugated triple bonds (oligoynes) are relevant synthetic targets, but an improved access to oligoynes bearing functional groups would be desirable. Here, we report the straightforward synthesis of two ...

Royal Soc Chemistry2015

Polyphenylsilole multilayers - an insight from X-ray electron spectroscopy and density functional theory

Katharina Johanna Diller

We present a combined investigation by means of X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy of condensed multilayers of two polyphenylsiloles, namely hexaphenylsilole (HPS) and tetraphenylsilol ...

Royal Society of Chemistry2015

Nonadiabatic Molecular Dynamics Based on Trajectories

Ivano Tavernelli, Basile Curchod, Marine Eva Fedora Bouduban

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...

MDPI AG2014

Hard sphere-like glass transition in eye lens alpha-crystallin solutions

Nicolas Dorsaz, Giuseppe Foffi

We study the equilibrium liquid structure and dynamics of dilute and concentrated bovine eye lens alpha-crystallin solutions, using small-angle X-ray scattering, static and dynamic light scattering, viscometry, molecular dynamics simulations, and mode-coup ...

National Academy of Sciences2014

Two-Fold Odd-Even Effect in Self-Assembled Nanowires from Oligopeptide-Polymer-Substituted Perylene Bisimides

Holger Frauenrath, Robin Nigon, Roman Niklaus Marty, Deborah Leite

Organic nanowires are important building blocks for nanoscopic organic electronic devices. In order to ensure efficient charge transport through such nanowires, it is important to understand in detail the molecular parameters that guide self-assembly of pi ...

Amer Chemical Soc2014

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecula ...

Wiley-Blackwell2013

Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe

Seyed Masood Hafez Haghighat

Ferritic steels are the main candidates for the structural components of future fusion reactors. Because of the complexity of their structure, most of the simulation works are focused on the base phase of these materials such as alpha-Fe or Fe-Cr alloy. In ...

Elsevier Science Bv2013

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