Publications of Christoph Dellago
2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998 1997 1996 1995 1993 1990
2009
W. Lechner and C. Dellago, "Defect interactions in two-dimensional colloidal crystals: vacancy and interstitial strings", Soft Matter, 5, 2752 (2009).
M. Grünwald and C. Dellago, "Nucleation and growth in structural transformations of nanocrystals", Nano Letters, in print (2009).
H. Oberhofer and C. Dellago, "Efficient extraction of free energy profiles from non-equilibrium experiments", Journal of Computational Chemistry, in print (2009).
B. Reischl, J. Köfinger, and C. Dellago, "The statistics of electric field fluctuations in liquid water", Molecular Physics, in print (2009).
P. G. Bolhuis and C. Dellago, "Trajectory based rare event simulations", Reviews of Computational Chemistry, in print (2009).
J. Köfinger, G. Hummer, and C. Dellago, "A one-dimensional dipole lattice model for water in narrow nanopores ", Journal of Chemical Physics 130, 154110 (2009).
A. Tröster and C. Dellago, "The Fourier Monte Carlo Approach to Lattice Spin Models", to appear in Computer Simulation Studies in Condensed Matter Physics XXI, Eds. D.P. Landau, S.P. Lewis, and H.B. Schüttler, Springer (2009).
C. Dellago and M. Grünwald, "Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure", Trends in Computational Nanomechanics: Transcending Time and Space, edited by T. Drumitrica, Series: Advances in Computational Chemistry and Physics, Springer Verlag (2009).
W. Lechner and C. Dellago, "Point defects in two-dimensional colloidal crystals: simulation vs. elasticity theory", Soft Matter 5, 646 (2009).
2008
C. Dellago and P. G. Bolhuis, "Transition Path Sampling and other Advanced Simulation Techniques for Rare Events", Advances in Polymer Science, Vol. 221: 167-233 on Advanced Computer Simulation Approaches for Soft Matter Sciences III, Eds. C. Holm, K. Kremer, Springer (2008).
C. Dellago and H. A. Posch, "Realizing Boltzmann's dream: computer simulations in modern statistical mechanics", ESI Lectures in Mathematics and Physics "Boltzmann's legacy", Eds. G. Gallavotti, W. L. Reiter and J. Yngvason, European Mathematical Society (2008).
C. Dellago, "Metastability and Rare Events in Complex Systems", ESI News, Vol. 3, Issue 2 (Autumn 2008).
M. Grünwald, C. Dellago, P. L. Geissler, "Precision shooting: Sampling long transition pathways", Journal of Chemical Physics 129, 194101 (2008). (also published in: Virtual Journal of Nanoscale Science & Technology, Vol. 18, Issue 22, Dec. 2008).
J. Köfinger, G. Hummer, and C. Dellago, "Macroscopically Ordered Water in Nanopores", Proceedings of the National Academy of Sciences 105, 13218 (2008).
M. Marksteiner, P. Haslinger, H. Ulbricht, M. Sclafani, H. Oberhofer, C. Dellago, and M. Arndt, "Gas-phase formation of large neutral alkaline-earth metal tryptophan complexes", Journal of the American Society for Mass Spectrometry 19, 1021 (2008).
W. Lechner and C. Dellago, "Accurate determination of crystal structures based on averaged local bond order parameters", Journal of Chemical Physics 129, 114707 (2008).
W. Lechner, E. Schöll-Paschinger and C. Dellago, "Displacement fields of point defects in two-dimensional colloidal crystals", Journal of Physics: Condensed Matter 20, 404202 (2008).
H. Oberhofer and C. Dellago, "Optimum bias for fast-switching free energy calculations", Computer Physics Communications 179, 41 (2008).
J. Köfinger and C. Dellago, "Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water drople", Journal of Physical Chemistry B 112, 2349 (2008).
2007
H. Oberhofer and C. Dellago, "Large times tep fast-switching simulations with non-volume preserving integrators for free energy calculations", Israel Journal of Chemistry 47, 215 (2007).
M. Grünwald, P. L. Geissler, and C. Dellago, "An efficient transition path sampling algorithm for nanoparticles under pressure", Journal of Chemical Physics 127, 154718 (2007).
H. Oberhofer, C. Dellago, and S. Boresch, "Single molecule pulling with large time steps", Physical Review E 75, 061106 (2007). (also published in: Virtual Journal of Ultrafast Science, Vol. 6, Issue 7, July 2007 and in: Virtual Journal of Biological Physics Research, Vol. 13, Issue 12, June 2007).
W. Lechner and C. Dellago, "On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations", Journal of Statistical Mechanics: Theory and Experiment, P04001 (2007).
A. Tröster and C. Dellago, "Coarse graining the Phi4 model: Landau-Ginzburg potentials from computer simulations", invited paper for the special edition in honour of V. Ginzburg's 90th birthday, Ferroelectrics 354, 225 (2007).
C. Dellago, "Transition Path Sampling and the Calculation of Free Energies", Free energy calculations, Ed. C. Chipot and A. Pohorille, Springer (2007).
C. Dellago and P. G. Bolhuis, "Transition Path Sampling Simulations of Biological Systems", Topics in Current Chemistry 268, 291, (Ed. M. Reiher) Springer (2007). Erratum
Y. Wang, S. Teitel, and C. Dellago, "Effect of Surface on Shape Transformation of Gold Nanorods", Journal of Computational and Theoretical Nanoscience 4, 282 (2007).
2006
C. Dellago and G. Hummer, "Kinetics and mechanism of proton transport across membrane nanopores", Physical Review Letters 97, 245901 (2006). (also published in: Virtual Journal of Biological Physics Research, Vol. 12, Issue 12, Dec. 2006 and in: Virtual Journal of Nanoscale Science & Technology, Vol. 14, Issue 26, Dec. 2006).
E. Schöll-Paschinger and C. Dellago, "A proof of Jarzynski's non-equilibrium work theorem for dynamical systems that conserve the canonical distribution", Journal of Chemical Physics 125, 054105 (2006).
M. Grünwald, E. Rabani, and C. Dellago, "Mechanisms of the wurtzite to rocksalt transformation in CdSe nanocrystals", Physical Review Letters 96, 255701 (2006). (also published in: Virtual Journal of Nanoscale Science & Technology, Vol. 14, Issue 2, July 2006).
M. Grünwald and C. Dellago, "Ideal gas pressure bath: a method for applying hydrostatic pressure in the computer simulation of nanoparticles", Molecular Physics 104, 3709 (2006).
Christoph Dellago, Peter G. Bolhuis, and Phillip L. Geissler, "Transition Path Sampling Methods", Lecture notes for the International School of Solid State Physics - 34th course: Computer Simulations in Condensed Matter: from Materials to Chemical Biology, Erice, Sicily, 20 July - 1 August 2005; Springer Lecture Notes in Physics (2006).
W. Lechner, H. Oberhofer, C. Dellago, and P. L. Geissler, "Equilibrium free energies from fast-switching simulations with larg time steps", Journal of Chemical Physics 124, 044113 (2006).
2005
Y. Wang, S. Teitel, and C. Dellago, "Surface driven bulk reorganization of gold nanorods", NanoLetters 5, 2174 (2005).
A. Tröster, C. Dellago, and W. Schranz, "Free energies of the Phi4-model from Wang-Landau simulations", Physical Review B 72, 094103 (2005).
A. Tröster and C. Dellago, "Wang-Landau Sampling with Self-adaptive Range", Physical Review E 71, 066705 (2005).
H. Oberhofer, C. Dellago, and P. L. Geissler, "Biased sampling of non-equilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods?", Journal of Physical Chemistry B 109, 6902 (2005).
C. Dellago and M. M. Naor, "Dipole moment of water molecules in narrow pores", Computer Physics Communications 169, 36 (2005).
Y. Wang, S. Teitel and C. Dellago, "Melting of icosahedral gold nanoclusters from molecular dynamics simulations", Journal of Chemical Physics 122, 214722 (2005).
C. Dellago, "Transition Path Sampling", Handbook of Materials Modeling, Ed. S. Yip, Springer (2005).
2004
W. Zhuang and C. Dellago, "Dissociation of hydrogen chloride and proton transfer in liquid glycerol: an ab initio molecular dynamics study ", Journal of Physical Chemistry B 108, 19647 (2004).
Y. Wang, S. Teitel, and C. Dellago, "Melting and equilibrium shape of icosahedral gold nanoparticles", Chemical Physics Letters 394, 257 (2004).
P. L. Geissler and C. Dellago, "Equilibrium time correlation functions from
irreversible transformations in trajectory space", Journal of Physical Chemistry B 108, 6667 (2004).
C. Dellago and P. G. Bolhuis, "Activation energies from transition path sampling simulations", Molecular Simulation 30, 795 (2004).
2003
C. Dellago and S. Mukamel, "Simulation algorithms for multidimensional nonlinear response of classical many-body systems", Journal of Chemical Physics 119, 9344 (2003).
Y. Wang and C. Dellago, "Structural and Morphological Transitions in Gold Nanorods: a Computer Simulation Study", Journal of Physical Chemistry B 107, 9214 (2003).
C. Dellago and P. L. Geissler, "Monte Carlo sampling in path space: Calculating time correlation functions by transforming ensembles of trajectories", Proceedings of "The Monte Carlo Method in the Physical Sciences: Celebrating the 50th anniversary of the Metropolis algorithm", AIP Conference Proceedings, vol. 690 (2003).
C. Dellago and S. Mukamel, "Nonlinear Response of Classical Dynamical Systems to Short Pulses", Bulletin of the Korean Chemical Society 24, 1107 (2003).
C. Dellago and S. Mukamel, "Simulation strategies and signatures of chaos in classical nonlinear response", Physical Review E 67, 035205 (2003).
C. Dellago, M. Naor, and G. Hummer, "Proton Transport through Water-Filled Carbon Nanotubes", Physical Review Letters 90, 105902 (2003).
M. Naor, K. Van Nostrand, and C. Dellago, "Car-Parrinello molecular dynamics simulation of the calcium ion in liquid water", Chemical Physics Letters 369, 159 (2003).
2002
C. Dellago, P. L. Geissler, D. Chandler, J. Hutter, and M. Parrinello, "Comment on Dissociation of Water under Pressure", Physical Review Letters 89, 199601 (2002).
C. Dellago and D. Chandler, "Bridging the time scale gap with transition path sampling", in Molecular Simulation for the Next Decade, ed. by P. Nielaba, M. Mareschal, and G. Ciccotti, Springer, Berlin (2002).
C. Dellago, W. G. Hoover, and H. A. Posch, "Fluctuations, Convergence Times, Correlation Functions, and Power Laws from Many-Body Lyapunov Spectra for Soft and Hard Disks and Spheres", Physical Review E 65, 056216 (2002).
C. Dellago, Peter G. Bolhuis, Phillip L. Geissler, "Transition Path Sampling", Advances in Chemical Physics 123, 1 (2002).
Peter G. Bolhuis, D. Chandler, C. Dellago, Phillip L. Geissler, "Transition Path Sampling: Throwing Ropes over Mountain Passes in the Dark", Annual Review in Physical Chemistry 53, 291 (2002).
W. G. Hoover, H. A. Posch, C. Forster, C. Dellago, and M. Zhou, "Lyapunov Modes of Two-Dimensional Many-Body Systems; Soft Disks, Hard Disks, and Rotors", Journal of Statistical Physics 109, 765 (2002).
2001
D. Laria, J. Rodriguez, C. Dellago, and D. Chandler, "Dynamical Aspects of Isomerization and Melting Transitions in [H2O]8", Journal of Physical Chemistry A 105, 2646 (2001).
P. L. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello, "Autoionization in liquid water", Science 291, 2121 (2001). Supplementary Web Material.
C. Dellago, Henk v. Beijeren, Debabrata Panja, and J. R. Dorfman, "Field dependent collision rate of the driven random Lorentz gas", Physical Review E 64, 036217 (2001).
2000
R. Klages and C. Dellago, "Density-dependent Diffusion in the Lorentz Gas", Journal of Statistical Physics 101, 145 (2000).
T. J. H. Vlugt, C. Dellago, and B. Smit, "Diffusion of Isobutane in Silicalite studied by Transition Path Sampling", Journal of Chemical Physics 113, 8791 (2000).
C. Dellago and W. G. Hoover, "Finite-Precision Stationary States At, and Away from, Equilibrium", Physical Review E 62, 6275 (2000).
P. L. Geissler, T. van Voorhis, and C. Dellago, "Potential energy landscape for proton transfer in (H2O)3H+: Comparison of density functional theory and wavefunction based methods", Chemical Physics Letters 324, 149 (2000).
P. G. Bolhuis, C. Dellago, P. L. Geissler, and D. Chandler, "Transition path sampling: throwing ropes over mountains in the dark", Journal of Physics: Condensed Matter 12, A147 (2000).
P. G. Bolhuis, C. Dellago and D. Chandler, "Reaction Coordinates of Biomolecular Isomerization", Proceedings of the National Academy of Sciences of the USA 97, 5877 (2000).
P. L. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello, "Ab initio analysis of proton transfer dynamics in (H2O)3H+", Chemical Physics Letters 321, 225 (2000).
C. Dellago andW. G. Hoover, "Are Lyapunov Exponents Continuous in Phase Space?", Physics Letters A 268, 330 (2000). Erratum
1999
P. L. Geissler, C. Dellago, and D. Chandler, "Chemical dynamics of the protonated water cluster", Physical Chemistry Chemical Physics 1, 1317 (1999).
C. Dellago, P. G. Bolhuis and D. Chandler, "On the calculation of rate constants in the transition path ensemble", Journal of Chemical Physics 110, 6617 (1999).
P. L. Geissler, C. Dellago, and D. Chandler, "Kinetic Pathways of Ion Dissociation in Water", Journal of Physical Chemistry B 103, 3706 (1999).
A.Torcini, C. Dellago and H. A. Posch, "Comment on: Lyapunov Exponent of a Many Body System and Its Transport Coeffcients", Physical Review Letters 83, 2676 (1999).
1998
P. G. Bolhuis, C. Dellago and D. Chandler, "Sampling ensembles of deterministic transition pathways", Faraday Discussion 110, 421 (1998).
C. Dellago, P. G. Bolhuis, and D. Chandler, "Effcient Transition Path Sampling: Applications to Lennard-Jones cluster rearrangements", Journal of Chemical Physics 108, 9236 (1998).
C. Dellago and H. A. Posch, "Field and density dependence of the Lyapunov spectrum of the random driven Lorentz gas", Physica D 112, 241 (1998).
R. van Zon, H. van Beijeren, and C. Dellago, "Largest Lyapunov Exponent for Many Particle Systems at Low Densities", Physical Review Letters 80, 2035 (1998).
C. Dellago, P. G. Bolhuis, F. S. Csajka, and D. Chandler, "Transition Path Sampling and the Calculation of Rate Constants", Journal of Chemical Physics 108, 1964 (1998).
C. Dellago, W. G. Hoover, and H. A. Posch, "Isomorphic Multifractal Shear Flows for Hard Disks via Isokinetic and Adiabatic Nonequilibrium Molecular Dynamics", Physical Review E 57, 4969 (1998).
1997
H. van Beijeren, J. R. Dorfman, H. A. Posch, and C. Dellago, "The Kolmogorov-Sinai Entropy for Dilute Gases in Equilibrium", Physical Review E 56, 5272 (1997).
C. Dellago and H. A. Posch, "Lyapunov spectrum and the conjugate pairing rule for a thermostatted random Lorentz gas: Numerical simulations", Physical Review Letters 78, 211 (1997).
C. Dellago and H. A. Posch, "Mixing, Lyapunov instability, and the approach to equilibrium in a hard-sphere gas", Physical Review E 55, R9 (1997).
C. Dellago and H. A. Posch, "Kolmogorov-Sinai entropy and Lyapunov spectra of a hard sphere gas", Physica A 240, 68 (1997).
C. Dellago and H. A. Posch, "Lyapunov instability of the extended XY-model in equilibrium and nonequilibrium steady states", Physica A 237, 95 (1997).
C. Dellago and H. A. Posch, "Lyapunov instability of the boundary driven Chernov-Lebowitz model for stationary shear flow", Journal of Statistical Physics 88, 825 (1997).
1996
H. van Beijeren, J. R. Dorfman, E. G. D. Cohen, H. A. Posch, and C. Dellago, "Lyapunov Exponents from Kinetic Theory for a Dilute, Field-driven Lorentz Gas", Physical Review Letters 77, 1974 (1996).
W. G. Hoover, H. A. Posch, C. Dellago, O. Kum, C. G. Hoover, A. J. De Groot, and B. L. Holian, "Thermomechanical Particle Simulation", in Proceedings of the International Conference on Nonlinear Dynamics, Chaotic and Complex Systems, 7-12 November 1995, Zakopane, Cambridge University Press (1996).
C. Dellago and H. A. Posch, "Lyapunov instability, local curvature and the liquid-solid transition in two dimensional particle systems", Physica A 230, 364 (1996).
H. A. Posch, C. Dellago, W. G. Hoover, and O. Kum, "Microscopic Time-Reversibility and Macroscopic Irreversibility - Still a Paradox?" in Modern Atomistic and Organic Structural Chemistry: Josef Loschmidt’s Pioneering Contributions and their Sequel, edited by T. Schönfeld and W. Fleischhacker, Plenum, New York (1996).
C. Dellago, H. A. Posch and W. G. Hoover, "Lyapunov instability in a system of hard disks in equilibrium and nonequilibrium steady states", Physical Review E 53, 1485 (1996).
1995
C. Dellago, L. Glatz, and H. A. Posch, "Lyapunov spectrum of the driven Lorentz gas", Physical Review E 52, 4817 (1995).
C. Dellago and H. A. Posch, "Lyapunov exponents of systems with elastic hard collisions", Physical Review E 52, 2401 (1995).
1993
H. Horvath and C. Dellago, "On the accuracy of the size distribution information obtained from light extinction and scattering measurements-II. Case studies", Journal of Aerosol Science 24, 143 (1993).
C. Dellago and H. Horvath, "On the accuracy of the size distribution information obtained from light extinction and scattering measurements-I. Basic considerations and models", Journal of Aerosol Science 24, 129 (1993).
1990
H. Horvath and C. Dellago, "Optically determined properties of the aerosol during fog formation and dissipation", in Aerosols; Science, health and environment. Proceedings of the 3rd International Aerosol Conference, 24-17 September 1990, Kyoto, Japan, edited by S. Masuda and K. Takahashi. Pergamon Press, Oxford, 277 (1990).
H. Horvath, J. Gorraiz, W. Henrich, and C. Dellago, "A surface with variable reflectivity", Review of Scientific Instruments 61, 1993 (1990).
