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Recent publications based on BFG computing

Kondo effect and the fate of bistability in molecular quantum dots with strong electron-phonon coupling
Juliane Klatt, Lothar Mühlbacher, and Andreas Komnik, Phys. Rev. B 91, 155306
(2015)[PDF] DOI: 10.1103/PhysRevB.91.155306

Preparational Effects on the Excitation Energy Transfer in the FMO Complex

Lothar Mühlbacher and Ulrich Kleinekathöfer, J. Phys. Chem. B, 116, 12, 3900-3906 (2012)[PDF]. DOI:10.1021/jp301444q


Determination of LFER Descriptors of 30 Cations of Ionic Liquids - Progress in Understanding Their Molecular Interaction Potentials
C.W. Cho, C. Jungnickel, S. Stolte, U. Preiss, J. Arning, J. Ranke, I. Krossing, J. Thöming, Chem. Phys. Chem. 13, 780–787 (2012)[PDF] DOI:10.1002/cphc.201100872


Is Universal, Simple Melting Point Prediction Possible?
U.P. Preiss, W. Beichel, A.M.T. Erle, Y.U. Paulechka, I. Krossing, Chem. Phys. Chem. 12. 2959-2972, (2011)[PDF]. DOI:10.1002/cphc.201100522


Unbiased global determination of parton distributions and their uncertainties at NNLO and at LO.
R.D. Ball, V. Bertone, F. Cerutti, L. Del Debbio, S. Forte, A. Guffanti, J.I. Latorre, J. Rojo and M. Ubiali (The NNPDF Collaboration), Nuclear Physics B in press (2011) [PDF]


On the Impact of NMC Data on NLO and NNLO Parton Distributions and Higgs Production at the Tevatron and the LHC.
R.D. Ball, V. Bertone, F. Cerutti, L. Del Debbio, S. Forte, A. Guffanti, J.I. Latorre, J. Rojo and M. Ubiali (The NNPDF Collaboration), Phys. Lett. B 704,36-42 (2011) [PDF]


Going Full Circle: Phase-Transition Thermodynamics of Ionic Liquids.
U. Preiss, S.P. Verevkin, T. Koslowski and I. Krossing, Chemistry - A European Journal (17) 6508–6517 (2011) [PDF]


Ionic Liquids: Predictions of Physicochemical Properties with Experimental and/or DFT-Calculated LFER Parameters To Understand Molecular Interactions in Solution.
Ch.-W. Cho, U. Preiss, C. Jungnickel, S. Stolte, J. Ranke, A. Klamt and I. Krossing, J. Phys. Chem. B 115 6040-6050 (2011) [PDF]


Quantum-Cascade Laser-Based Vibrational Circular Dichroism.
S. Lüdeke, M. Pfeifer and P. Fischer, J. Am. Chem. Soc. 133, (15), 5704 (2011) [PDF]


Anderson impurity model in nonequilibrium: Analytical results versus quantum Monte Carlo data.
L. Mühlbacher, D. F. Urban, and A. Komnik, Phys. Rev. B 83 075107 (2011) [PDF]


Temperature-Dependent Prediction of the Liquid Entropy of Ionic Liquids.
U. Preiss, V.N. Emel'yanenko, S.P. Verevkin, D. Himmel, Y.U. Paulechka, and I. Krossing, Chem. Phys. Chem. 11, 3425–3431 (2010) [PDF],


The Enzymatic Asymmetric Conjugate Umpolung Reaction.
C. Dresen, M. Richter, M. Pohl, S. Lüdeke and M. Müller, Angew. Chem., Int. Ed. Engl. 122 (37) 6750 (2010) [PDF],


High-Quality Policies for the Canadian Traveler's Problem
S. Richter and M. Helmert, in Maria Fox and David Poole (eds.), Proceedings of the Twenty-Fourth AAAI Conference on Artificial Intelligence (AAAI 2010), pp. 51-58. AAAI Press (2010) [PDF]


Stop-and-go, stepwise and "ligand-free" nucleation, nanocrystal growth and formation of Au-NPs in ionic liquids
E. Redel, M. Walter, R. Thomann, L. Hussein, M. Krüger and Ch. Janiak, Chem. Comm. 46, 1159-1161 (2010)[PDF]


In Silico Prediction of the Melting Points of Ionic Liquids from Thermodynamic Considerations: A Case Study on 67 Salts with a Melting Point Range of 337 °C
U. Preiss, S. Bulut and I. Krossing, J. Phys. Chem. B 114, 11133–11140 (2010) [PDF]
DOI: 10.1021/jp104679m


Preferred Operators and Deferred Evaluation in Satisficing Planning.
S. Richter and M. Helmert, In Proceedings of the 19th International Conference on Automated Planning and Scheduling (ICAPS 2009), pp. 273-280. AAAI Press (2009) [PDF]


Dissipative dynamics with trapping in dimers
O. Mülken, L. Mühlbacher, T. Schmid, and A. Blumen, Phys. Rev. E 81, 041114 (2010)


Synthesis, stabilization, functionalization and DFT calculations of gold nanoparticles in fluorous phases (PTFE and ILs)
E. Redel, M. Walter, R. Thomann, Ch. Vollmer, L. Hussein, H. Scherer, M.Krüger, and Ch. Janiak, Chem. Eur. J. 15  10047-10059 (2009)[PDF]
DOI: 10.1002/chem.200900301


Predicting the critical micelle concentrations of aqueous solutions of ionic liquids and other ionic surfactants
U. Preiss, C. Jungnickel, J. Thöming, I. Krossing, J. Łuczaka, M. Diedenhofen, and A. Klamt, Chem. Eur. J. 15  8880-8885 (2009)[PDF]
DOI: 10.1002/chem.200900024


The structure of maximal zero-sum free sequences
G. Bhowmik, I. Halupczok, and J-C. Schlage-Puchta, arXiv [Mathematics-Combinatorics] (2009) OAI:arXiv.org:0811.4737


Transient dynamics of the Anderson impurity model out of equilibrium
T. L. Schmidt, P. Werner, L. Mühlbacher, and A. Komnik, Phys. Rev. B 78, 235110 (2008)

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