Publications


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Köfinger, J & Dellago, C 2008, 'Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: Free energetics of an excess proton in a water droplet (vol 112, pg 2349, 2008)' The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol 112, no. 28, pp. 8425-8425. DOI: 10.1021/jp8048422

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Dellago, C & Posch, H 2008, Realizing Boltzmann's dream: computer simulations in modern statistical mechanics. in G Gallavotti, WL Reiter & J Yngvason (eds), Boltzmann's Legacy. ESI Lectures in Mathematics and Physics, vol. 5, European Mathematical Society, pp. 171–201. DOI: 10.4171/057-1/12

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Omasits, U, Knapp, B, Neumann, M, Steinhauser, O, Stockinger, H, Kobler, R & Schreiner, W 2008, 'Analysis of key parameters for molecular dynamics of pMHC molecules' Molecular Simulation, vol 34, no. 8, pp. 781-793. DOI: 10.1080/08927020802256298

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Lechner, W & Dellago, C 2008, 'Accurate determination of crystal structures based on averaged local bond order parameters' Journal of Chemical Physics, vol 129, no. 11, 114707. DOI: 10.1063/1.2977970

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Lechner, W, Schöll-Paschinger, E & Dellago, C 2008, 'Displacement fields of point defects in two-dimensional colloidal crystals' Journal of Physics: Condensed Matter, vol 20, no. 40, 404202. DOI: 10.1088/0953-8984/20/40/404202

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Köfinger, J & Dellago, C 2008, 'Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water droplet' The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol 112, no. 8, pp. 2349-2356. DOI: 10.1021/jp0736185

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Oberhofer, H & Dellago, C 2008, 'Optimum bias for fast-switching free energy calculations' Computer Physics Communications, vol 179, no. 1-3, pp. 41-45. DOI: 10.1016/j.cpc.2008.01.017

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Köfinger, J, Hummer, G & Dellago, C 2008, 'Macroscopically Ordered Water in Nanopores' Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol 105, no. 36, pp. 13218-13222. DOI: 10.1073/pnas.0801448105

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Grünwald, M, Dellago, C & Geissler, PL 2008, 'Precision shooting: Sampling long transition pathways' Journal of Chemical Physics, vol 129, no. 19, 194101. DOI: 10.1063/1.2978000

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Tröster, A 2008, 'Evidence for Fisher renormalization in the compressible phi(4)-model' Physical Review Letters, vol 100, no. 14, 140602. DOI: 10.1103/PhysRevLett.100.140602

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Tröster, A 2008, 'Monte Carlo Simulation in Fourier Space' Computer Physics Communications, vol 179, no. 1-3, pp. 30-33. DOI: 10.1016/j.cpc.2008.01.007

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Marksteiner, M, Haslinger, P, Ulbricht, H, Sclafani, M, Oberhofer, H, Dellago, C & Arndt, M 2008, 'Gas-Phase Formation of Large Neutral Alkaline-Earth Metal Tryptophan Complexes' Journal of the American Society for Mass Spectrometry, vol 19, no. 7, pp. 1021-1026. DOI: 10.1016/j.jasms.2008.04.028

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Hoover, WG, Hoover, CG, Posch, H & Codelli, JA 2007, 'The second law of thermodynamics and multifractal distribution functions: Bin counting, pair correlations, and the Kaplan-Yorke conjecture' Communications in Nonlinear Science and Numerical Simulation, vol 12, no. 2, pp. 214-231. DOI: 10.1016/j.cnsns.2005.02.002

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Dellago, C 2007, Transition Path Sampling and the Calculation of Free Energies. in C Chipot & A Pohorille (eds), Free Energy Calculations: Theory and Applications in Chemistry and Biology. Springer Series in Chemical Physics, vol. 86, Springer, pp. 249-276. DOI: 10.1007/978-3-540-38448-9_7

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Dellago, C & Bolhuis, PG 2007, Transition Path Sampling Simulations of Biological Systems. in M Reiher (ed.), Atomistic Approaches in Modern Biology. Topics in Current Chemistry, vol. 268, Springer, pp. 291-317. DOI: 10.1007/128_085

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Tröster, A & Dellago, C 2007, 'Coarse graining the phi 4 model: Landau-Ginzburg potentials from computer simulations' Ferroelectrics, vol 354, no. 1, pp. 225-237. DOI: 10.1080/00150190701454982

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Tröster, A 2007, 'Coarse grained free energies with gradient corrections from Monte Carlo simulations in Fourier space' Physical Review B (Condensed Matter and Materials Physics), vol 76, no. 1, 012402. DOI: 10.1103/PhysRevB.76.012402

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Pauschenwein, G, Caillol, JM, Levesque, D, Weis, JJ, Schöll-Paschinger, E & Kahl, G 2007, 'Liquid-vapor transition of systems with mean field universality class' Journal of Chemical Physics, vol 126, no. 1, 014501. DOI: 10.1063/1.2405353

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Oberhofer, H & Dellago, C 2007, 'Large time-step, fast-switching free energy calculations with non-symplectic integrators' Israel Journal of Chemistry, vol 47, no. 2, pp. 215-223. DOI: 10.1560/IJC.47.2.215

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Narnhofer, H, Posch, H & Thirring, W 2007, 'Emergence of order in quantum extensions of the classical quasispecies evolution' Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), vol 76, no. 4, 041133. DOI: 10.1103/PhysRevE.76.041133

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Lechner, W & Dellago, C 2007, 'On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations' Journal of Statistical Mechanics: Theory and Experiment, vol 2007, no. 4, P04001. DOI: 10.1088/1742-5468/2007/04/P04001

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Wang, Y, Teitel, S & Dellago, C 2007, 'Effect of Surface Structure on Shape Transformations of Gold Nanorods' Journal of Computational and Theoretical Nanoscience, vol 4, no. 2, pp. 282-290. DOI: 10.1166/jctn.2007.013

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Marx, C, Posch, H & Thirring, W 2007, 'Emergence of order in selection-mutation dynamics' Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), vol 75, no. 6, 061109. DOI: 10.1103/PhysRevE.75.061109

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Oberhofer, H, Dellago, C & Boresch, S 2007, 'Single molecule pulling with large time steps' Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), vol 75, no. 6, 061106. DOI: 10.1103/PhysRevE.75.061106

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Grünwald, M, Dellago, C & Geissler, PL 2007, 'An efficient transition path sampling algorithm for nanoparticles under pressure' Journal of Chemical Physics, vol 127, 154718. DOI: 10.1063/1.2790431

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Eckmann, JP, Forster, C, Posch, H & Zabey, E 2005, 'Lyapunov modes in hard-disk systems' Journal of Statistical Physics, vol 118, no. 5-6, pp. 813-847. DOI: 10.1007/s10955-004-2687-4

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Forster, C & Posch, H 2005, 'Lyapunov modes in soft-disk fluids' New Journal of Physics, vol 7, 32. DOI: 10.1088/1367-2630/7/1/032

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Thirring, W, Narnhofer, H & Posch, H 2003, 'Negative Specific Heat, the Thermodynamic Limit, and Ergodicity' Physical Review Letters, vol 91, no. 13, 130601. DOI: 10.1103/PhysRevLett.91.130601

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Karch, R, Neumann, F, Podesser, BK, Neumann, M, Szawlowski, P & Schreiner, W 2003, 'Fractal properties of perfusion heterogeneity in optimized arterial trees: A model study' Journal of General Physiology, vol 122, no. 3, pp. 307-321. DOI: 10.1085/jgp.200208747

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Schreiner, W, Karch, R, Neumann, M, Neumann, F, Roedler, SM & Heinze, G 2003, 'Heterogeneous perfusion is a consequence of uniform shear stress in optimized arterial tree models' Journal of Theoretical Biology, vol 220, no. 3, pp. 285-301. DOI: 10.1006/jtbi.2003.3136

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Dellago, C, Geissler, PL, Chandler, D, Hutter, J & Parrinello, MT 2002, 'Comment on "Dissociation of water under pressure"' Physical Review Letters, vol 89, no. 19, 199601. DOI: 10.1103/PhysRevLett.89.199601

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Knoll, P, Kenny, B, Mirzaei, S, Koriska, K, Köhn, H & Neumann, M 2002, 'A (μ + λ) evolutionary algorithm for reconstruction of SPECT data' IEEE transactions on evolutionary computation, vol 6, no. 6, pp. 533-541. DOI: 10.1109/TEVC.2002.806743

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Laria, D, Rodriguez, J, Dellago, C & Chandler, D 2001, 'Dynamical aspects of isomerization and melting transitions in [H2O]8' The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol 105, no. 12, pp. 2646-2651. DOI: 10.1021/jp003955c

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Geissler, PL, Dellago, C, Chandler, D, Hutter, J & Parrinello, MT 2001, 'Autoionization in liquid water' Science, vol 291, no. 5511, pp. 2121-2124. DOI: 10.1126/science.1056991

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Dellago, C, Beijeren, HV, Panja, D & Dorfman, JR 2001, 'Field-dependent collision frequency of the two-dimensional driven random Lorentz gas' Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), vol 64, no. 3 II, 36217. DOI: 10.1103/PhysRevE.64.036217

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Bosetti, H & Perera, A 2001, 'Entropy-driven demixing in spherocylinder binary mixtures' Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), vol 63, no. 2, pp. 21206-21220. DOI: 10.1103/PhysRevE.63.021206

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Posch, H & Thirring, W 2000, 'Some aspects of the classical three-body problem that are close or foreign to physical intuition' Journal of Mathematical Physics, vol 41, no. 6, pp. 3430-3447. DOI: 10.1063/1.533318

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Karch, R, Neumann, F, Neumann, M & Schreiner, W 2000, 'Functional characteristics of optimized arterial tree models perfusing volumes of different thickness and shape' Journal of Vascular Research, vol 37, no. 4, pp. 250-264. DOI: 10.1159/000025739

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Klages, R & Dellago, C 2000, 'Density-dependent diffusion in the periodic Lorentz gas' Journal of Statistical Physics, vol 101, no. 1-2, pp. 145-159. DOI: 10.1023/A:1026445601619

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Vlugt, TJH, Dellago, C & Smit, B 2000, 'Diffusion of isobutane in silicalite studied by transition path sampling' Journal of Chemical Physics, vol 113, no. 19, pp. 8791-8799. DOI: 10.1063/1.1318771

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Geissler, PL, van Voorhis, T & Dellago, C 2000, 'Potential energy landscape for proton transfer in (H2O)3H+ : Comparison of density functional theory and wavefunction-based methods' Chemical Physics Letters, vol 324, no. 1-3, pp. 149-155. DOI: 10.1016/S0009-2614(00)00479-6

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Bolhuis, PG, Dellago, C & Chandler, D 2000, 'Reaction coordinates of biomolecular isomerization' Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol 97, no. 11, pp. 5877-5882. DOI: 10.1073/pnas.100127697

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Geissler, PL, Dellago, C, Chandler, D, Hutter, J & Parrinello, MT 2000, 'Ab initio analysis of proton transfer dynamics in (H2O)3H+' Chemical Physics Letters, vol 321, no. 3-4, pp. 225-230. DOI: 10.1016/S0009-2614(00)00381-X

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Dellago, C & Hoover, WG 2000, 'Are local Lyapunov exponents continuous in phase space?' Physics Letters. Section A: General, Atomic and Solid State Physics, vol 268, no. 4-6, pp. 330-334. DOI: 10.1016/S0375-9601(00)00218-8

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Karch, R, Neumann, F, Neumann, M & Schreiner, W 2000, 'Staged Growth of Optimized Arterial Model Trees' Annals of Biomedical Engineering, vol 28, no. 5, pp. 495-511. DOI: 10.1114/1.290

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Dellago, C & Hoover, WG 2000, 'Erratum: “Are local Lyapunov exponents continuous in phase space?” [Phys. Lett. A 268 (2000) 330–334]' Physics Letters. Section A: General, Atomic and Solid State Physics, vol 269, no. 4, pp. 261-261. DOI: 10.1016/S0375-9601(00)00262-0

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