Publications


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Camargo, M, Moreno, AJ & Likos, C 2010, 'Dynamics in binary cluster crystals' Journal of Statistical Mechanics: Theory and Experiment, vol. 2010, no. October, P10015. DOI: 10.1088/1742-5468/2010/10/P10015

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Huißmann, S, Wynveen, A, Likos, C & Blaak, R 2010, 'The effects of pH, salt and bond stiffness on charged dendrimers' Journal of Physics: Condensed Matter, vol. 22, no. 23, 232101. DOI: 10.1088/0953-8984/22/23/232101

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Narros, A, Moreno, AJ & Likos, C 2010, 'Influence of topology on effective potentials: coarse-graining ring polymers' Soft Matter, vol. 6, no. 11, pp. 2435-2441. DOI: 10.1039/C001523G

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Lo Verso, FG, Panagiotopoulos, A & Likos, C 2010, 'Phase behavior of low-functionality, telechelic star block copolymers' Faraday Discussions, vol. 144, pp. 143-157. DOI: 10.1039/b905073f

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Wynveen, A & Likos, C 2010, 'Interactions between planar polyelectrolyte brushes: effects of stiffness and salt' Soft Matter, vol. 6, no. 1, pp. 163-171. DOI: 10.1039/B919808C

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Tröster, A & Dellago, C 2010, 'The Fourier Monte Carlo Approach to Lattice Spin Models' Physics Procedia, vol. 6, pp. 106-116. DOI: 10.1016/j.phpro.2010.09.035

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Schilling, T, Miller, MA & Jungblut, S 2009, 'Percolation in networks of nanorods' American Chemical Society. Abstracts of Papers (at the National Meeting), vol. 238.

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Dellago, C & Grünwald, M 2009, 'Transition state analysis of solid-solid transformations in nanocrystals [J. Chem. Phys.131, 164116 (2009)]' Chemical Physics, vol. 131, 199901. DOI: 10.1063/1.3269614

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Dellago, C & Bolhuis, PG 2009, Transition Path Sampling and other Advanced Simulation Techniques for Rare Events. in C Holm & K Kremer (eds), Advanced Computer Simulation Approaches for Soft Matter Sciences. vol.. III, Advances in Polymer Science, vol.. 221, Springer New York LLC, pp. 167-233. DOI: 10.1007/978-3-540-87706-6_3

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Grünwald, M & Dellago, C 2009, Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure. in T Dumitrica (ed.), Trends in Computational Nanomechanics: Transcending Length and Time Scales. Challenges and Advances in Computational Chemistry and Physics, vol.. 9, Springer, pp. 61-84. DOI: 10.1007/978-1-4020-9785-0_3

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Reischl, B, Köfinger, J & Dellago, C 2009, 'The statistics of electric field fluctuations in liquid water' Molecular Physics: an international journal in the field of chemical physics, vol. 107, no. 4-6, pp. 495-502. DOI: 10.1080/00268970902865493

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Varga, S & Vesely, F 2009, 'A new generic model potential for mesogenic systems: Square well line potential of variable range' Journal of Chemical Physics, vol. 131, 194506. DOI: 10.1063/1.3264109

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Bucko, T, Benco, L, Dubay, O, Dellago, C & Hafner, J 2009, 'Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling' Journal of Chemical Physics, vol. 131, no. 21, 214508. DOI: 10.1063/1.3265715

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Varga, S, Velasco, E, Mederos, L & Vesely, F 2009, 'Stability of the columnar and smectic phases of length-bidisperse parallel hard cylinders' Molecular Physics: an international journal in the field of chemical physics, vol. 107, no. 23-24, pp. 2481-2492. DOI: 10.1080/00268970903369180

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van Meel, JA & Posch, H 2009, 'Lyapunov instability of rough hard-disk fluids' Physical Review E, vol. 80, 016206. DOI: 10.1103/PhysRevE.80.016206

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Mukamel, D & Posch, H 2009, 'Soft disks in a narrow channel' Journal of Statistical Mechanics: Theory and Experiment, vol. 2009, no. 03, P03014. DOI: 10.1088/1742-5468/2009/03/P03014

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Tröster, A 2009, 'Momentum-shell renormalization-group flow from simulation' Physical Review E, vol. 79, no. 3, 036707. DOI: 10.1103/PhysRevE.79.036707

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Köfinger, J, Hummer, G & Dellago, C 2009, 'A one-dimensional dipole lattice model for water in narrow nanopores' Journal of Chemical Physics, vol. 130, 154110. DOI: 10.1063/1.3106223

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Köfinger, J & Dellago, C 2009, 'Orientational dynamics and dielectric response of nanopore water' Physical Review Letters, vol. 103, no. 8, 080601. DOI: 10.1103/PhysRevLett.103.080601

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Grünwald, M & Dellago, C 2009, 'Transition state analysis of solid-solid transformations in nanocrystals' Journal of Chemical Physics, vol. 131, 164116. DOI: 10.1063/1.3253700

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Trukhina, Y, Jungblut, S, van der Schoot, P & Schilling, T 2009, 'Osmotic compression of droplets of hard rods: A computer simulation study' Journal of Chemical Physics, vol. 130, no. 16, 164513. DOI: 10.1063/1.3117924

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Lechner, W & Dellago, C 2009, 'Defect interactions in two-dimensional colloidal crystals: vacancy and interstitial strings' Soft Matter, vol. 5, pp. 2752-2758. DOI: 10.1039/B903091C

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Grünwald, M & Dellago, C 2009, 'Nucleation and growth in structural transformations of nanocrystals' Nano Letters: a journal dedicated to nanoscience and nanotechnology, vol. 9, no. 5, pp. 2099-2102. DOI: 10.1021/nl900609d

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Oberhofer, H & Dellago, C 2009, 'Efficient extraction of free energy profiles from nonequilibrium experiments' Journal of Computational Chemistry, vol. 30, no. 11, pp. 1726-1736. DOI: 10.1002/jcc.21290

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Lechner, W & Dellago, C 2009, 'Point defects in two-dimensional colloidal crystals: simulation vs. elasticity theory' Soft Matter, vol. 5, no. 3, pp. 646-659. DOI: 10.1039/B810554E

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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, 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, 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, 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, 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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