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S-cloud - simulation or reality?

Publications of xirrus employees

Please do also consider press releases or media publications, or our expert online articles in the archive.
publicationstalks

xirrus simulation

is based on our research in molecular dynamics.

S. Isabettini, S. Massabni, J. Kohlbrecher, L. D. Schuler, P. Walde, M. Sturm, E. J. Windhab, P. Fischer and S. Kuster
Understanding the Enhanced Magnetic Response of Aminocholesterol Doped Lanthanide-Ion-Chelating Phospholipid Bicelles
Langmuir 33 (2017) 8533-8544   →
Langmuir Link

S. Luginbühl, L. Bertschi, M. Willeke, L. D. Schuler, P. Walde
How Anionic Vesicles Steer the Oligomerization of Enzymatically Oxidized p-Aminodiphenylamine (PADPA) toward a Polyaniline Emeraldine Salt (PANI-ES)-Type Product
Langmuir 32 (2016) 9765-9779   → Langmuir Link

K. Junker, G. Zandomeneghi, L. D. Schuler, R. Kissner, P. Walde
Enzymatic polymerization of pyrrole with Trametes versicolor laccase and dioxygen in the presence of vesicles formed from AOT (sodium bis-(2-ethylhexyl) sulfosuccinate) as templates
Synthetic Metals 200 (2015) 123-134   → Synthetic Metals Link

K. Junker, S. Luginbühl, M. Schüttel, L. Bertschi, R. Kissner, L. D. Schuler, B. Rakvin, P. Walde
Efficient Polymerization of the Aniline Dimer p-Aminodiphenylamine (PADPA) with Trametes Versicolor Laccase/O2 as Catalyst and Oxidant and AOT Vesicles as Templates
ACS Catalysis 4 (2014) 3421-3434   → ACS Catalysis Link

M. Wietek, C. D. Berweger, C. Lämmle
Gas analytics for the very early detection of fires in road tunnels
Research report of FOEN in area of roads and traffic on mobilityplattform.ch (2013)
(english summary only, report is in german)
  → PDF webviewer (6.5 MB)

L. Schuler
Finishes with nanotechnology - get insight and optimize them
Oberflächen Polysurfaces 5 (2010) 12-14   → PDF download (0.64 MB)

C. D. Berweger, L. Schuler
Simulations for enhancing of the FLARM communication protocol
segelfliegen 3 (2008) 30-33   → PDF download (0.67 MB)

L. D. Schuler
Particle Dynamics Simulation at Atomic Scale: Molecular Dynamics
Simulation News Europe 17(3-4) (2007) 47-50   → PDF download (5.1 MB)

L. Schuler
Enhancing the efficacy of warning systems by computer simulation
WSL: Forum für Wissen (2007) 93-96   → PDF Download (0.15 MB)

I. Chandrasekhar, M. Kastenholz, R. D. Lins, C. Oostenbrink, L. D. Schuler, D. P. Tieleman and W. F. van Gunsteren
A consistent potential energy parameter set for lipids: Dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field
Europ. Biophys. J. 32 (2003) 67-77   → Springer Link

P. J. Gee, F. A. Hamprecht, L. D. Schuler, W. F. van Gunsteren, E. Duchardt, H. Schwalbe, M. Albert and D. Seebach
A Molecular-Dynamics Simulation Study of the Conformational Preferences of Oligo-(3-hydroxy-alkanoic acids) in Chloroform Solution
Helv. Chim. Acta 85 (2002) 618-632

L. D. Schuler, X. Daura and W. F. van Gunsteren
An Improved GROMOS96 Force Field for Aliphatic Hydrocarbons in the Condensed Phase
J. Comput. Chem. 22 (2001) 1205-1218   → PDF Download (0.19 MB)

L. D. Schuler, P. Walde, P. L. Luisi and W. F. van Gunsteren
Molecular dynamics simulation of n-dodecyl phosphate aggregate structures
Europ. Biophys. J. 30 (2001) 330-343   → Springer Link

W. F. van Gunsteren, D. Bakowies, R. Bürgi, I. Chandrasekhar, M. Christen, X. Daura, P. Gee, A. Glättli, T. Hansson, C. Oostenbrink, C. Peter, J. Pitera, L. Schuler, T. Soares and H. Yu
Molecular Dynamics Simulation of Biomolecular Systems
CHIMIA 55 (2001) 856-860   → PDF Download (0.84 MB)

L. Schuler
Molecular Dynamics Simulation of Aggregates of Lipids: Development of Force-Field Parameters and Applications to Membranes and Micelles
Thesis 14009, ETH Zürich, December 2000   → PDF Download (6.7 MB)

L. D. Schuler and W. F. van Gunsteren
On the Choice of Dihedral Angle Potential Energy Functions for n-Alkanes
Mol. Simulation 25 (2000) 301-319

C. D. Berweger, W. Thiel and W. F. van Gunsteren
Molecular-Dynamics Simulation of the ß-Domain of Methallothionein with a Semi-Empirical Treatment of the Metal Core
Proteins 41 (2000) 299-315   → InterScience Link

C. D. Berweger
Molecular Dynamics Simulations with a Quantum-Chemical Core: Methodology and Applications in Photochemistry and Bioinorganic Chemistry
Thesis 13450, ETH Zürich, December 1999   → PDF Download (2.0 MB)

C. D. Berweger, W. F. van Gunsteren and F. Müller-Plathe
Viscosity Dependence and Solvent Effects in the Photoisomerisation of cis-Stilbene: Insight from a Molecular Dynamics Study with an ab initio Potential-Energy Function
J. Chem. Phys. 111 (1999) 8987-8999   → PDF Download (0.8 MB)

C. D. Berweger, W. F. van Gunsteren and F. Müller-Plathe
The Photoisomerization of cis-Stilbene Does not Follow the Minimum Energy Path
Angew. Chem. Int. Ed. 38 (1999) 2609-2611 (Auch auf Deutsch verfügbar)   → InterScience Link

C. D. Berweger, W. F. van Gunsteren and F. Müller-Plathe
Molecular dynamics simulation with an ab initio potential energy function and finite element interpolation: The photoisomerization of cis-stilbene in solution
J. Chem. Phys. 108 (1998) 8773-8781

C. D. Berweger, F. Müller-Plathe, E. Hänseler, H. Keller
Estimating imprecision profiles in biochemical analysis
Clin Chim Acta. 277(2) (1998) 107-25
Pubmed Link

L. Schuler
Mission 99 - Eine musikalische Reise von der Erde zum Pluto
ORION 284 (1998) 34-35   → PDF Download

C. D. Berweger, W. F. van Gunsteren and F. Müller-Plathe
Finite Element Interpolation for Combined Classical/Quantum Mechanical Molecular Dynamics Simulations
J. Comput. Chem. 18 (1997) 1484-1495   → InterScience Link



S-cloud - simulation or reality?

Talks

Most talks have been held in german on request:

Dr. Lukas D. Schuler
Molecular Modelling of the adsorbate - surface interaction
4th International IGC Symposium 2015, Basel, 9th June 2015

Georg Fischer Rohrleitungssysteme AG, Schaffhausen, 23. Juni 2014
Referat für Nano-Cluster Bodensee über Simulation für Material- und Produktentwicklung.

Dr. Lukas D. Schuler
Apply™-Insights-Meeting - Interaktionen: Moleküle, Partikel und Struktur
Georg Fischer Rohrleitungssysteme AG, Schaffhausen, 23. Juni 2014
Referat für Nano-Cluster Bodensee über Simulation für Material- und Produktentwicklung.

Dr. Lukas D. Schuler gemeinsam mit Dr. Samuele Tosatti
Design-to-Target: Optimierte Innovationsvorhaben im Oberflächenbereich
Scientific Forum, Toolpoint for Life-Science, Hombrechtikon, 5. November 2012   →
Toolpoint Link
Schnellere Innovation dank Integration von Simulation in Coating-Entwicklung.

Dr. Lukas D. Schuler
Grenzflächen und Grenzbelastungen.
Kaffee Kreativ, RhyTech, Neuhausen, 24. September 2012
Polymerisation, Funktionalisierung, Adsorption, Interaktion und Grenzbelastung

Dr. Lukas D. Schuler
Predict properties of NanoPolymers. Insights by expert knowledge.
Innovation Circle Nanopolymers and -Surfaces, inet Nano, Basel, 18th September 2012
Input talk about micro simulation, physical properties and thermal conductivity

Dr. Lukas D. Schuler
Computersimulation - Werkzeug für neue intelligente Molekularsysteme
ETH Complex Materials, Laboratory for Surface Science and Technology, Nano-Cluster Bodensee und SuSoS AG, Zürich, 27. August 2012
Gastreferat an der Veranstaltung: Smart Polymers - entscheidend reagierende Oberflächen

Dr. Lukas D. Schuler
Applications and challenges
BOKU, Universität für Bodenkultur, Wien, 17. Juli 2012
Referat am Institut für Molekulare Modellierung und Simulation (MMS)

Dr. Lukas D. Schuler
Mastering (molecular) nano-scale challenges by chemical simulation
CSEM, Centre Suisse d'Electronique et de Microtechnique SA, Neuchâtel, 3. Juli 2012
Referat auf Einladung des Business Developments

Dr. Lukas D. Schuler
Wenn rastlose Zwerge wechselwirken - angewandte Molekulare Dynamik
NTB, Interstaatliche Hochschule für Technik, Buchs SG, 23. November 2011
Referat auf Einladung des Instituts für Computational Engineering

Dr. Lukas D. Schuler
Aus dem Labor für die Praxis: Lacke durchschauen und optimieren
EMPA Akademie Dübendorf, 6. Juli 2010   → EMPA Link
Fokus-Veranstaltung des Nano-Cluster Bodensee zu Nanomaterialien in Farben und Lacken

Dr. Lukas D. Schuler
Einführung in Molekulare Dynamik Simulation und Anwendungen
Technische Universität Wien, 30. Oktober 2008
Gastreferat in der Vorlesungsreihe zu Mathematical Modelling and Simulation



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