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Higher order multipole moments for molecular dynamics simulations

Plattner, Nuria ; Meuwly, Markus

In: Journal of Molecular Modeling, 2009, vol. 15, no. 6, p. 687-694

Université de Fribourg

Charge migration and charge transfer in molecular systems

Wörner, Hans Jakob ; Arrell, a), Christopher A. ; Banerji, Natalie ; Cannizzo, Andrea ; Chergui, Majed ; Das, Akshaya K. ; Hamm, Peter ; Keller, Ursula ; Kraus, Peter M. ; Liberatore, Elisa ; Lopez-Tarifa, Pablo ; Lucchini, Matteo ; Meuwly, Markus ; Milne, Chris ; Moser, Jacques-E. ; Rothlisberger, Ursula ; Smolentsev, Grigory ; Teuscher, Joël ; Bokhoven, Jeroen A. van ; Wenger, Oliver

In: Structural Dynamics, 2017, vol. 4, no. 6, p. 061508

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of research. An important recent impetus comes from the ability to resolve ever faster temporal events, down to the attosecond time scale. Such...

Université de Fribourg

pH-dependent coordination of AgI ions by histidine: experiment, theory, and a model for SilE

Mirolo, Laurent ; Schmidt, Tobias ; Eckhardt, Sonja ; Meuwly, Markus ; Fromm, Katharina M.

In: Chemistry - A European Journal, 2013, vol. 19, no. 5, p. 1754–1761

Artificial implants and biomaterials lack the natural defense system of our body and, thus, have to be protected from bacterial adhesion and biofilm formation. In addition to the increasing number of implanted objects, the resistance of bacteria is also an important problem. Silver ions are well-known for their antimicrobial properties, yet not a lot is known about their mode of action. Silver is...

Université de Fribourg

Of chains and rings: synthetic strategies and theoretical investigations for tuning the structure of silver coordination compounds and their applications

Slenters, Tünde Vig ; Sagué, Jorge L. ; Brunetto, Priscilla S. ; Zuber, Stefanie ; Fleury, Antoine ; Mirolo, Laurent ; Robin, Adeline Y. ; Meuwly, Markus ; Gordon, Oliver ; Landmann, Regine ; Daniels, Alma U. ; Fromm, Katharina M.

In: Materials, 2010, vol. 3, no. 5, p. 3407-3429

Varying the polyethyleneglycol spacer between two (iso)-nicotinic groups of the ligand systems, a large structural variety of silver coordination compounds was obtained, starting with zero-dimensional ring systems, via one-dimensional chains, helices and double-helices to two-dimensional polycatenanes. Theoretical calculations help to understand their formation and allow predictions in some...

Université de Fribourg

Counterion effect on the formation of coordination polymer networks between AgNO₃ and L (2,2′-oxybis(ethane-2,1-diyl) diisonicotinate) Part 2

Sague, Jorge L. ; Meuwly, Markus ; Fromm, Katharina M.

In: CrystEngComm, 2008, vol. 10, p. 1542-1549

Herein we report the synthesis and characterization by single crystal X-ray diffraction of three new silver(I) complexes {[Ag₂·L₂](NO₃)₂(H₂O)₄} (1), {[Ag₂·L₂](NO₃)₂} (2) and {[Ag₂·L₂](NO₃)₂} (3). Whereas compounds 2 and 3 are...

Université de Fribourg

Analogy of the Coordination Chemistry of Alkaline Earth Metal and Lanthanide Ln²⁺ Ions: The Isostructural Zoo of Mixed Metal Cages [IM(OtBu)₄{Li(thf)}₄(OH)] (M=Ca, Sr, Ba, Eu), [MM′₆(OPh)₈(thf)₆] (M=Ca, Sr, Ba, Sm, Eu, M′=Li, Na), and their Derivatives with 1,2-Dimethoxyethane

Maudez, William ; Meuwly, Markus ; Fromm, Katharina M.

In: Chemistry - A European Journal, 2007, vol. 13, no. 29, p. 8302 - 8316

As previously shown, alkali and alkaline earth metal iodides in nonaqueous, aprotic solvents behave like transition metal halides, forming cis- and trans-dihalides with various neutral O-donor ligands. These compounds can be used as precursors for the synthesis of new mixed alkali/alkaline earth metal aggregates. We show here that Ln²⁺ ions form isostructural cluster compounds....