Publications of Christoph Dellago


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164 Results
Cardelli C, Bianco V, Rovigatti L, Nerattini F, Tubiana L, Dellago C et al. The role of directional interactions in the designability of generalized heteropolymers. Scientific Reports. 2017 Dec 1;7(1). 4986. Available from, DOI: 10.1038/s41598-017-04720-7

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Moritz C, Troester A, Dellago C. Interplay of fast and slow dynamics in rare transition pathways: The disk-to-slab transition in the 2d Ising model. Journal of Chemical Physics. 2017 Oct 21;147(15). 152714. Available from, DOI: 10.1063/1.4997479

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Coluzza I, Creamean J, Rossi MJ, Wex H, Alpert PA, Bianco V et al. Perspectives on the Future of Ice Nucleation Research: Research Needs and Unanswered Questions Identified from Two International Workshops. Atmosphere. 2017 Aug;8(8). 138. Available from, DOI: 10.3390/atmos8080138

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Bianco V, Franzese G, Dellago C, Coluzza I. Role of Water in the Selection of Stable Proteins at Ambient and Extreme Thermodynamic Conditions. Physical Review X. 2017 Jun 26;7(2). 021047. Available from, DOI: 10.1103/PhysRevX.7.021047

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Wirnsberger P, Fijan D, Lightwood RA, Šarić A, Dellago C, Frenkel D. Numerical evidence for thermally induced monopoles. Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2017 May 9;114(19):4911-4914. Available from, DOI: 10.1073/pnas.1621494114

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Sega M, Dellago C. Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2017 Apr 20;121(15):3798-3803. Available from, DOI: 10.1021/acs.jpcb.6b12437

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Hasnain J, Menzl G, Jungblut S, Dellago C. Crystallization and flow in active patch systems. Soft Matter. 2017;13(5):930-936. Available from, DOI: 10.1039/c6sm01898j

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Menzl G, Dellago C. Effect of entropy on the nucleation of cavitation bubbles in water under tension. Journal of Chemical Physics. 2016 Dec 21;145(21). 211918. Available from, DOI: 10.1063/1.4964327

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Menzl G, Gonzalez MA, Geiger P, Caupin F, Abascal JLF, Valeriani C et al. Molecular mechanism for cavitation in water under tension. Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2016 Nov 29;113(48):13582-13587. Available from, DOI: 10.1073/pnas.1608421113

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Borrero EE, Dellago C. Avoiding traps in trajectory space: Metadynamics enhanced transition path sampling. European Physical Journal. Special Topics. 2016 Oct;225(8-9):1609-1620. Available from, DOI: 10.1140/epjst/e2016-60106-y

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Jungblut S, Dellago C. Heterogeneous Crystallization on Pairs of Pre-Structured Seeds. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2016 Sep 1;120(34):9230-9239. Available from, DOI: 10.1021/acs.jpcb.6b06510

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Leitold C, Dellago C. Nucleation and structural growth of cluster crystals. Journal of Chemical Physics. 2016 Aug 21;145(7). 074504. Available from, DOI: 10.1063/1.4960958

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Jungblut S, Dellago C. Pathways to self-organization: Crystallization via nucleation and growth. European Physical Journal E. Soft Matter. 2016 Aug 10;39(8). 77. Available from, DOI: 10.1140/epje/i2016-16077-6

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Morawietz T, Singraber A, Dellago C, Behler J. How van der Waals interactions determine the unique properties of water. Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2016 Jul 26;113(30):8368-8373. Available from, DOI: 10.1073/pnas.1602375113

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Wirnsberger P, Fijan D, Saric A, Neumann M, Dellago C, Frenkel D. Non-equilibrium simulations of thermally induced electric fields in water. Journal of Chemical Physics. 2016 Jun 14;144(22). 224102. Available from, DOI: 10.1063/1.4953036

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Jain V, Gieseler J, Moritz C, Dellago C, Quidant R, Novotny L. Direct Measurement of Photon Recoil from a Levitated Nanoparticle. Physical Review Letters. 2016 Jun 13;116(24). 243601. Available from, DOI: 10.1103/PhysRevLett.116.243601

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Jungblut S, Dellago C. Pathways to self-organization: Crystallization via nucleation and growth. In Likos CN, Sciortino F, Ziherl P, Zaccarelli E, editors, Soft Matter Self-Assembly. IOS Press. 2016. p. 217-290. (Proceedings of the International School of Physics "Enrico Fermi"). Available from, DOI: 10.3254/978-1-61499-662-0-217

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Gieseler J, Jain V, Moritz C, Dellago C, Quidant R, Novotny L. Microscopic thermodynamics with levitated nanoparticles. In Optical Trapping and Optical Micromanipulation XIII. SPIE-INT SOC OPTICAL ENGINEERING. 2016. 992208. (Proceedings of SPIE). Available from, DOI: 10.1117/12.2237380

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Menzl G, Singraber A, Dellago C. S-shooting: A Bennett-Chandler-like method for the computation of rate constants from committor trajectories. Faraday Discussions. 2016;195:345-364. Available from, DOI: 10.1039/c6fd00124f

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Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Dellago C, Ellis J et al. New methods: General discussion. Faraday Discussions. 2016;195:521-556. Available from, DOI: 10.1039/C6FD90075E

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Wirnsberger P, Frenkel D, Dellago C. An enhanced version of the heat exchange algorithm with excellent energy conservation properties. Journal of Chemical Physics. 2015 Sep 28;143(12). 124104. Available from, DOI: 10.1063/1.4931597

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Jungblut S, Dellago C. On the reaction coordinate for seeded crystallisation. Molecular Physics: an international journal in the field of chemical physics. 2015 Sep 17;113(17-18):2735-2741. Available from, DOI: 10.1080/00268976.2015.1038326

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Bolhuis PG, Dellago C. Practical and conceptual path sampling issues. European Physical Journal. Special Topics. 2015 Sep;224(12):2409-2427. Available from, DOI: 10.1140/epjst/e2015-02419-6

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Leitold C, Lechner W, Dellago C. A string reaction coordinate for the folding of a polymer chain. Journal of Physics: Condensed Matter. 2015 May 20;27(19). 194126. Available from, DOI: 10.1088/0953-8984/27/19/194126

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Hasnain J, Jungblut S, Dellago C. Dynamical phases of attractive particles sliding on a structured surface. Journal of Physics: Condensed Matter. 2015 May 20;27(19). 194122. Available from, DOI: 10.1088/0953-8984/27/19/194122

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Vogler C, Bruckner F, Suess D, Dellago C. Calculating thermal stability and attempt frequency of advanced recording structures without free parameters. Journal of Applied Physics. 2015 Apr 28;117(16). 163907. Available from, DOI: 10.1063/1.4918902

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Gieseler J, Novotny L, Moritz C, Dellago C. Non-equilibrium steady state of a driven levitated particle with feedback cooling. New Journal of Physics. 2015 Apr 20;17. 045011. Available from, DOI: 10.1088/1367-2630/17/4/045011

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Lechner W, Polster D, Maret G, Dellago C, Keim P. Entropy and kinetics of point defects in two-dimensional dipolar crystals. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2015 Mar 5;91(3). 032304. Available from, DOI: 10.1103/PhysRevE.91.032304

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Jungblut S, Dellago C. Caveats of mean first-passage time methods applied to the crystallization transition: Effects of non-Markovianity. Journal of Chemical Physics. 2015 Feb 14;142(6). 064103. Available from, DOI: 10.1063/1.4907364

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Pedersen UR, Hummel F, Dellago C. Computing the crystal growth rate by the interface pinning method. Journal of Chemical Physics. 2015 Jan 28;142(4). 044104. Available from, DOI: 10.1063/1.4905955

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Theodorakis PE, Fytas NG, Kahl G, Dellago C. Self-assembly of DNA-functionalized colloids. Condensed Matter Physics. 2015;18(2). 22801. Available from, DOI: 10.5488/CMP.18.22801

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Gonzalez MA, Menzl G, Aragones JL, Geiger P, Caupin F, Abascal JLF et al. Detecting vapour bubbles in simulations of metastable water. Journal of Chemical Physics. 2014 Nov 14;141(18). 18C511. Available from, DOI: 10.1063/1.4896216

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Leitold C, Dellago C. Folding mechanism of a polymer chain with short-range attractions. Journal of Chemical Physics. 2014 Oct 1;141(13). 134901. Available from, DOI: 10.1063/1.4896560

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Geiger P, Dellago C, Macher M, Franchini C, Kresse G, Bernard J et al. Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 May 22;118(20):10989-10997. Available from, DOI: 10.1021/jp500324x

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Gieseler J, Quidant R, Dellago C, Novotny L. Dynamic relaxation of a levitated nanoparticle from a non-equilibrium steady state. Nature Nanotechnology. 2014 May;9(5):358-364. Available from, DOI: 10.1038/NNANO.2014.40

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Dellago C, Hummer G. Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics. Entropy. 2014 Jan;16(1):41-61. Available from, DOI: 10.3390/e16010041

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Hasnain J, Jungblut S, Troester A, Dellago C. Frictional dynamics of stiff monolayers: from nucleation dynamics to thermal sliding. Nanoscale. 2014;6(17):10161-10168. Available from, DOI: 10.1039/c4nr01790k

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Lechner W, Polster D, Maret G, Keim P, Dellago C. Self-organized defect strings in two-dimensional crystals. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2013 Dec 10;88(6). 060402. Available from, DOI: 10.1103/PhysRevE.88.060402

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Jungblut S, Singraber A, Dellago C. Optimising reaction coordinates for crystallisation by tuning the crystallinity definition. Molecular Physics: an international journal in the field of chemical physics. 2013 Dec 1;111(22-23):3527-3533. Available from, DOI: 10.1080/00268976.2013.832820

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Geiger P, Dellago C. Neural networks for local structure detection in polymorphic systems. Journal of Chemical Physics. 2013 Oct 28;139(16). 164105. Available from, DOI: 10.1063/1.4825111

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Vogler C, Bruckner F, Bergmair B, Huber T, Suess D, Dellago C. Simulating rare switching events of magnetic nanostructures with forward flux sampling. Physical Review B (Condensed Matter and Materials Physics). 2013 Oct 10;88(13). 134409. Available from, DOI: 10.1103/PhysRevB.88.134409

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Pedersen UR, Hummel F, Kresse G, Kahl G, Dellago C. Computing Gibbs free energy differences by interface pinning. Physical Review B (Condensed Matter and Materials Physics). 2013 Sep 3;88(9). 094101. Available from, DOI: 10.1103/PhysRevB.88.094101

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Theodorakis P, Dellago C, Kahl G. A coarse-grained model for DNA-functionalized spherical colloids, revisited: Effective pair potential from parallel replica simulations. Journal of Chemical Physics. 2013;138(2). 025101. Available from, DOI: 10.1063/1.4773920

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Jungblut S, Dellago C. Crystallization on prestructured seeds. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2013;87(1). 012305. Available from, DOI: 10.1103/PhysRevE.87.012305

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Coluzza I, van Oostrum P, Capone B, Reimhult E, Dellago C. Design and Folding of Colloidal Patchy Polymers. Soft Matter. 2013;9(3):938-944. Available from, DOI: 10.1039/c2sm26967h

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Coluzza I, van Oostrum P, Capone B, Reimhult E, Dellago C. Sequence Controlled Self-Knotting Colloidal Patchy Polymers. Physical Review Letters. 2013;110(7). 075501. Available from, DOI: 10.1103/PhysRevLett.110.075501

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Zhou Q, Wang B, Wang P, Dellago C, Wang Y, Fang Y. Nanoparticle-based crystal growth via multistep self-assembly. CrystEngComm. 2013;15(25):5114-5118. Available from, DOI: 10.1039/c3ce40497h

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Hasnain J, Jungblut S, Dellago C. Dynamic phases of colloidal monolayers sliding on commensurate substrates. Soft Matter. 2013;9(25):5867-5873. Available from, DOI: 10.1039/c3sm50458a

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Dellago C, Kahl G, Likos C. The Eighth Liquid Matter Conference PREFACE. Journal of Physics: Condensed Matter. 2012;24(28). 280301. Available from, DOI: 10.1088/0953-8984/24/28/280301

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Dellago C, Kahl G, Likos C. The Eighth Liquid Matter Conference NARRATIVE. Journal of Physics: Condensed Matter. 2012;24(28). 280401. Available from, DOI: 10.1088/0953-8984/24/28/280401

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Grünwald M, Jungblut S, Dellago C. Transition Path Sampling of Phase Transitions - Nucleation and Growth in Materials Hard and Soft. In Hierarchical Methods for Dynamics in Complex Molecular Systems: IAS Winter School, 5 - 9 March 2012 Forschungszentrum Jülich GmbH Lecture Notes. Forschungszentrum Jülich GmbH. 2012. p. 47-80.

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Menzl G, Köfinger J, Dellago C. Phase Transition and Interpore Correlations of Water in Nanopore Membranes. Physical Review Letters. 2012;109(2). 020602. Available from, DOI: 10.1103/PhysRevLett.109.020602

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Ballard AJ, Dellago C. Toward the Mechanism of Ionic Dissociation in Water. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2012;116(45):13490-13497. Available from, DOI: 10.1021/jp309300b

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Chandler D, Dellago C, Geissler PL. Ion Dynamics: Wired-up water. Nature Chemistry. 2012;4(4):245-247. Available from, DOI: 10.1038/nchem.1300

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Coluzza I, Dellago C. The configurational space of colloidal patchy polymers with heterogeneous sequences. Journal of Physics: Condensed Matter. 2012;24(28). 284111. Available from, DOI: 10.1088/0953-8984/24/28/284111

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Lechner W, Dellago C, Bolhuis PG. Role of the Prestructured Surface Cloud in Crystal Nucleation. Physical Review Letters. 2011;106(8). 085701. Available from, DOI: 10.1103/PhysRevLett.106.085701

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Borrero EE, Weinwurm M, Dellago C. Optimizing transition interface sampling simulations. Journal of Chemical Physics. 2011;134(24). 244118. Available from, DOI: 10.1063/1.3601919

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Jungblut S, Dellago C. Crystallization of a binary Lennard-Jones mixture. Journal of Chemical Physics. 2011;134(10). 104501. Available from, DOI: 10.1063/1.3556664

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Weinwurm M, Dellago C. Vibrational Spectroscopy of Water in Narrow Nanopores. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2011;115(18):5268-5277. Available from, DOI: 10.1021/jp109037q

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Lechner W, Dellago C, Bolhuis PG. Reaction coordinates for the crystal nucleation of colloidal suspensions extracted from the reweighted path ensemble. Journal of Chemical Physics. 2011;135(15). 154110. Available from, DOI: 10.1063/1.3651367

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Köfinger J, Hummer G, Dellago C. Single-file water in nanopores. Physical Chemistry Chemical Physics - PCCP. 2011;13(34):15403-15417. Available from, DOI: 10.1039/C1CP21086F

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Jungblut S, Dellago C. Heterogeneous crystallization on tiny clusters. Europhysics Letters. 2011;96(5). 56006. Available from, DOI: 10.1209/0295-5075/96/56006

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Schöll-Paschinger E, Dellago C. Demixing of a binary symmetric mixture studied with transition path sampling. Journal of Chemical Physics. 2010;133(10). 104505. Available from, DOI: 10.1063/1.3486173

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Bolhuis PG, Dellago C. Trajectory-Based Rare Event Simulations. In Reviews in Computational Chemistry. Vol. Vol. 27. John Wiley & Sons. 2010. p. 111-210. (Reviews in Computational Chemistry). Available from, DOI: 10.1002/9780470890905.ch3

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Geiger P, Dellago C. Optimum protocol for fast-switching free-energy calculations. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2010;81(2). 021127. Available from, DOI: 10.1103/PhysRevE.81.021127

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Borrero EE, Dellago C. Overcoming barriers in trajectory space: Mechanism and kinetics of rare events via Wang-Landau enhanced transition path sampling. Journal of Chemical Physics. 2010;133(13). 134112. Available from, DOI: 10.1063/1.3496376

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Bosetti H, Posch H, Dellago C, Hoover WG. Time-reversal symmetry and covariant Lyapunov vectors for simple particle models in and out of thermal equilibrium. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2010;82(4). 046218. Available from, DOI: 10.1103/PhysRevE.82.046218

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Geiger P, Dellago C. Identifying rare chaotic and regular trajectories in dynamical systems with Lyapunov weighted path sampling. Chemical Physics. 2010;375(2-3):309-315. Available from, DOI: 10.1016/j.chemphys.2010.04.024

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Köfinger J, Dellago C. Single-file water as a one-dimensional Ising model. New Journal of Physics. 2010;12. 093044. Available from, DOI: 10.1088/1367-2630/12/9/093044

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Köfinger J, Dellago C. Microscopic properties of nanopore water from its time-dependent dielectric response. Physical Review B (Condensed Matter and Materials Physics). 2010;82(20). 205416. Available from, DOI: 10.1103/PhysRevB.82.205416

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

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

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

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

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Reischl B, Köfinger J, Dellago C. The statistics of electric field fluctuations in liquid water. Molecular Physics: an international journal in the field of chemical physics. 2009;107(4-6):495-502. Available from, DOI: 10.1080/00268970902865493

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Bucko T, Benco L, Dubay O, Dellago C, Hafner J. Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling. Journal of Chemical Physics. 2009;131(21). 214508. Available from, DOI: 10.1063/1.3265715

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

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Köfinger J, Dellago C. Orientational dynamics and dielectric response of nanopore water. Physical Review Letters. 2009;103(8). 080601. Available from, DOI: 10.1103/PhysRevLett.103.080601

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

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

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Grünwald M, Dellago C. Nucleation and growth in structural transformations of nanocrystals. Nano Letters: a journal dedicated to nanoscience and nanotechnology. 2009;9(5):2099-2102. Available from, DOI: 10.1021/nl900609d

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Oberhofer H, Dellago C. Efficient extraction of free energy profiles from nonequilibrium experiments. Journal of Computational Chemistry. 2009;30(11):1726-1736. Available from, DOI: 10.1002/jcc.21290

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Lechner W, Dellago C. Point defects in two-dimensional colloidal crystals: simulation vs. elasticity theory. Soft Matter. 2009;5(3):646-659. Available from, DOI: 10.1039/B810554E

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Köfinger J, Dellago C. 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. 2008;112(28):8425-8425. Available from, DOI: 10.1021/jp8048422

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

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Lechner W, Dellago C. Accurate determination of crystal structures based on averaged local bond order parameters. Journal of Chemical Physics. 2008;129(11). 114707. Available from, DOI: 10.1063/1.2977970

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Lechner W, Schöll-Paschinger E, Dellago C. Displacement fields of point defects in two-dimensional colloidal crystals. Journal of Physics: Condensed Matter. 2008;20(40). 404202. Available from, DOI: 10.1088/0953-8984/20/40/404202

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Köfinger J, Dellago C. 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. 2008;112(8):2349-2356. Available from, DOI: 10.1021/jp0736185

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Oberhofer H, Dellago C. Optimum bias for fast-switching free energy calculations. Computer Physics Communications. 2008;179(1-3):41-45. Available from, DOI: 10.1016/j.cpc.2008.01.017

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Köfinger J, Hummer G, Dellago C. Macroscopically Ordered Water in Nanopores. Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2008;105(36):13218-13222. Available from, DOI: 10.1073/pnas.0801448105

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Grünwald M, Dellago C, Geissler PL. Precision shooting: Sampling long transition pathways. Journal of Chemical Physics. 2008;129(19). 194101. Available from, DOI: 10.1063/1.2978000

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Marksteiner M, Haslinger P, Ulbricht H, Sclafani M, Oberhofer H, Dellago C et al. Gas-Phase Formation of Large Neutral Alkaline-Earth Metal Tryptophan Complexes. Journal of the American Society for Mass Spectrometry. 2008;19(7):1021-1026. Available from, DOI: 10.1016/j.jasms.2008.04.028

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

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Dellago C, Bolhuis PG. Transition Path Sampling Simulations of Biological Systems. In Reiher M, editor, Atomistic Approaches in Modern Biology. Springer. 2007. p. 291-317. (Topics in Current Chemistry). Available from, DOI: 10.1007/128_085

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Tröster A, Dellago C. Coarse graining the phi 4 model: Landau-Ginzburg potentials from computer simulations. Ferroelectrics. 2007;354(1):225-237. Available from, DOI: 10.1080/00150190701454982

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Oberhofer H, Dellago C. Large time-step, fast-switching free energy calculations with non-symplectic integrators. Israel Journal of Chemistry. 2007;47(2):215-223. Available from, DOI: 10.1560/IJC.47.2.215

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Lechner W, Dellago C. On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations. Journal of Statistical Mechanics: Theory and Experiment. 2007;2007(4). P04001. Available from, DOI: 10.1088/1742-5468/2007/04/P04001

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Wang Y, Teitel S, Dellago C. Effect of Surface Structure on Shape Transformations of Gold Nanorods. Journal of Computational and Theoretical Nanoscience. 2007;4(2):282-290. Available from, DOI: 10.1166/jctn.2007.013

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Oberhofer H, Dellago C, Boresch S. Single molecule pulling with large time steps. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2007;75(6). 061106. Available from, DOI: 10.1103/PhysRevE.75.061106

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

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Schöll-Paschinger E, Dellago C. A proof of Jarzynski's nonequilibrium work theorem for dynamical systems that conserve the canonical distribution. Journal of Chemical Physics. 2006;125(5). 054105. Available from, DOI: 10.1063/1.2227025

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Grünwald M, Rabani E, Dellago C. Mechanisms of the wurtzite to rocksalt transformation in CdSe nanocrystals. Physical Review Letters. 2006;96(25). 255701. Available from, DOI: 10.1103/PhysRevLett.96.255701

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Lechner W, Oberhofer H, Dellago C, Geissler PL. Equilibrium free energies from fast-switching trajectories with large time steps. Journal of Chemical Physics. 2006;124(4). 044113. Available from, DOI: 10.1063/1.2162874

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Dellago C, Bolhuis PG, Geissler PL. Transition Path Sampling Methods. In Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology. Vol. 1. Berlin: Springer. 2006. p. 349-391. (Lecture Notes in Physics). Available from, DOI: 10.1007/3-540-35273-2_10

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Dellago C, Hummer G. Kinetics and Mechanism of Proton Transport across Membrane Nanopores. Physical Review Letters. 2006;97(24). 245901. Available from, DOI: 10.1103/PhysRevLett.97.245901

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Grünwald M, Dellago C. Ideal gas pressure bath: a method for applying hydrostatic pressure in the computer simulation of nanoparticles. Molecular Physics: an international journal in the field of chemical physics. 2006;104(22-24):3709-3715. Available from, DOI: 10.1080/00268970600968052

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Tröster A, Dellago C, Schranz W. Free energies of the φ4 model from Wang-Landau simulations. Physical Review B (Condensed Matter and Materials Physics). 2005;72(9). 094103. Available from, DOI: 10.1103/PhysRevB.72.094103

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Tröster A, Dellago C. Wang-Landau sampling with self-adaptive range. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2005;71(6). 066705. Available from, DOI: 10.1103/PhysRevE.71.066705

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Oberhofer H, Dellago C, Geissler PL. Biased sampling of nonequilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods? The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2005;109(14):6902-6915. Available from, DOI: 10.1021/jp044556a

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Wang Y, Teitel S, Dellago C. Surface-driven bulk reorganization of gold nanorods. Nano Letters: a journal dedicated to nanoscience and nanotechnology. 2005;5(11):2174-2178. Available from, DOI: 10.1021/nl051149h

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Wang Y, Teitel S, Dellago C. Melting of icosahedral gold nanoclusters from molecular dynamics simulations. Journal of Chemical Physics. 2005;122(21). 214722. Available from, DOI: 10.1063/1.1917756

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Dellago C, Naor MM. Dipole moment of water molecules in narrow pores. In Unknown host publication title. Elsevier BV, North-Holland. 2005. p. 36-39. (Computer Physics Communications). Available from, DOI: 10.1016/j.cpc.2005.03.010

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Wang Y, Teitel S, Dellago C. Melting and equilibrium shape of icosahedral gold nanoparticles. Chemical Physics Letters. 2004;394(4-6):257-261. Available from, DOI: 10.1016/j.cplett.2004.06.139

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Zhuang W, Dellago C. Dissociation of hydrogen chloride and proton transfer in liquid glycerol: An ab initio molecular dynamics study. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2004;108(51):19647-19656. Available from, DOI: 10.1021/jp047676r

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Geissler PL, Dellago C. Equilibrium time correlation functions from irreversible transformations in trajectory space. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2004;108(21):6667-6672. Available from, DOI: 10.1021/jp037211l

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Dellago C, Bolhuis PG. Activation energies from transition path sampling simulations. In Unknown host publication title. Taylor & Francis. 2004. p. 795-799. (Molecular Simulation). Available from, DOI: 10.1080/08927020412331294869

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Naor MM, van Nostrand K, Dellago C. Car-Parrinello molecular dynamics simulation of the calcium ion in liquid water. Chemical Physics Letters. 2003;369(1-2):159-164. Available from, DOI: 10.1016/S0009-2614(02)01998-X

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Dellago C, Mukamel S. Simulation algorithms for multidimensional nonlinear response of classical many-body systems. Journal of Chemical Physics. 2003;119(18):9344-9354. Available from, DOI: 10.1063/1.1616911

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Wang Y, Dellago C. Structural and morphological transitions in gold nanorods: A computer simulation study. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2003;107(35):9214-9219. Available from, DOI: 10.1021/jp034445w

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Dellago C, Mukamel S. Nonlinear Response of Classical Dynamical Systems to Short Pulses. Korean Chemical Society. Bulletin. 2003;24(8):1107-1110. Available from, DOI: 10.5012/bkcs.2003.24.8.1107

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Dellago C, Naor MM, Hummer G. Proton transport through water-filled carbon nanotubes. Physical Review Letters. 2003;90(10). 105902. Available from, DOI: 10.1103/PhysRevLett.90.105902

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Dellago C, Mukamel S. Simulation strategies and signatures of chaos in classical nonlinear response. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2003;67(3). 035205(R). Available from, DOI: 10.1103/PhysRevE.67.035205

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Dellago C, Naor MM, Hummer G. Erratum: Proton Transport through Water-Filled Carbon Nanotubes [Phys. Rev. Lett. 90, 105902 (2003)]. Physical Review Letters. 2003. 139902. Available from, DOI: 10.1103/PhysRevLett.91.139902

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Dellago C, Geissler PL, Chandler D, Hutter J, Parrinello MT. Comment on "Dissociation of water under pressure". Physical Review Letters. 2002;89(19). 199601. Available from, DOI: 10.1103/PhysRevLett.89.199601

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Hoover WG, Posch H, Forster C, Dellago C, Zhou M. Lyapunov modes of two-dimensional many-body systems; soft disks, hard disks, and rotors. Journal of Statistical Physics. 2002;109(3-4):765-776. Available from, DOI: 10.1023/A:1020474901341

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Bolhuis PG, Chandler D, Dellago C, Geissler PL. Transition path sampling: Throwing ropes over rough mountain passes, in the dark. Annual Review of Physical Chemistry. 2002;53:291-318. Available from, DOI: 10.1146/annurev.physchem.53.082301.113146

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Dellago C, Hoover WG, Posch H. Fluctuations, convergence times, correlation functions, and power laws from many-body Lyapunov spectra for soft and hard disks and spheres. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2002;65(5). 056216. Available from, DOI: 10.1103/PhysRevE.65.056216

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Laria D, Rodriguez J, Dellago C, Chandler D. Dynamical aspects of isomerization and melting transitions in [H2O]8. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2001;105(12):2646-2651. Available from, DOI: 10.1021/jp003955c

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Geissler PL, Dellago C, Chandler D, Hutter J, Parrinello MT. Autoionization in liquid water. Science. 2001;291(5511):2121-2124. Available from, DOI: 10.1126/science.1056991

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Dellago C, Beijeren HV, Panja D, Dorfman JR. Field-dependent collision frequency of the two-dimensional driven random Lorentz gas. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2001;64(3 II). 36217. Available from, DOI: 10.1103/PhysRevE.64.036217

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Klages R, Dellago C. Density-dependent diffusion in the periodic Lorentz gas. Journal of Statistical Physics. 2000;101(1-2):145-159. Available from, DOI: 10.1023/A:1026445601619

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Bolhuis PG, Dellago C, Geissler PL, Chandler D. Transition path sampling: Throwing ropes over mountains in the dark. Journal of Physics: Condensed Matter. 2000;12(8 A):A147-A152. Available from, DOI: 10.1088/0953-8984/12/8A/316

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Dellago C, Hoover WG. Finite-precision stationary states at and away from equilibrium. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 2000;62(5 B):6275-6281. Available from, DOI: 10.1103/PhysRevE.62.6275

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Vlugt TJH, Dellago C, Smit B. Diffusion of isobutane in silicalite studied by transition path sampling. Journal of Chemical Physics. 2000;113(19):8791-8799. Available from, DOI: 10.1063/1.1318771

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Geissler PL, van Voorhis T, Dellago C. Potential energy landscape for proton transfer in (H2O)3H+ : Comparison of density functional theory and wavefunction-based methods. Chemical Physics Letters. 2000;324(1-3):149-155. Available from, DOI: 10.1016/S0009-2614(00)00479-6

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Bolhuis PG, Dellago C, Chandler D. Reaction coordinates of biomolecular isomerization. Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2000;97(11):5877-5882. Available from, DOI: 10.1073/pnas.100127697

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Geissler PL, Dellago C, Chandler D, Hutter J, Parrinello MT. Ab initio analysis of proton transfer dynamics in (H2O)3H+. Chemical Physics Letters. 2000;321(3-4):225-230. Available from, DOI: 10.1016/S0009-2614(00)00381-X

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Dellago C, Hoover WG. Are local Lyapunov exponents continuous in phase space? Physics Letters. Section A: General, Atomic and Solid State Physics. 2000;268(4-6):330-334. Available from, DOI: 10.1016/S0375-9601(00)00218-8

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Dellago C, Hoover WG. 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. 2000;269(4):261-261. Available from, DOI: 10.1016/S0375-9601(00)00262-0

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Torcini A, Dellago C, Posch HA. Comment on "Lyapunov exponent of a many body system and its transport coefficients". Physical Review Letters. 1999 Sep 27;83(13):2676-2676. Available from, DOI: 10.1103/PhysRevLett.83.2676

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Geissler PL, Dellago C, Chandler D. Kinetic pathways of ion pair dissociation in water. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 1999 May 6;103(18):3706-3710. Available from, DOI: 10.1021/jp984837g

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Dellago C, Bolhuis PG, Chandler D. On the calculation of reaction rate constants in the transition path ensemble. Journal of Chemical Physics. 1999 Apr 8;110(14):6617-6625. Available from, DOI: 10.1063/1.478569

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Geissler PL, Dellago C, Chandler D. Chemical dynamics of the protonated water trimer analyzed by transition path sampling. Physical Chemistry Chemical Physics - PCCP. 1999 Mar 15;1(6):1317-1322. Available from, DOI: 10.1039/A808871C

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Dellago C, Bolhuis PG, Chandler D. Efficient transition path sampling: Application to Lennard-Jones cluster rearrangements. Journal of Chemical Physics. 1998 Jun 8;108(22):9236-9245. Available from, DOI: 10.1063/1.476378

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Dellago C, Hoover WG, Posch HA. Isomorphic multifractal shear flows for hard disks via adiabatic and isokinetic nonequilibrium molecular dynamics. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 1998 May;57(5):4969-4975. Available from, DOI: 10.1103/PhysRevE.57.4969

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van Zon R, Beijeren HV, Dellago C. Largest Lyapunov exponent for many particle systems at low densities. Physical Review Letters. 1998 Mar 9;80(10):2035-2038. Available from, DOI: 10.1103/PhysRevLett.80.2035

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Dellago C, Bolhuis PG, Csajka FS, Chandler D. Transition path sampling and the calculation of rate constants. Journal of Chemical Physics. 1998 Feb 1;108(5):1964-1977. Available from, DOI: 10.1063/1.475562

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Dellago C, Posch HA. Field and density dependence of the Lyapunov spectrum for the driven random Lorentz gas. Physica D: Nonlinear Phenomena. 1998 Jan 15;112(1-2):241-249. Available from, DOI: 10.1016/S0167-2789(97)00213-3

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Bolhuis PG, Dellago C, Chandler D. Sampling ensembles of deterministic transition pathways. Faraday Discussions. 1998;110:421-436. Available from, DOI: 10.1039/A801266K

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vanBeijeren H, Dorfman JR, Posch HA, Dellago C. Kolmogorov-Sinai entropy for dilute gases in equilibrium. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 1997 Nov;56(5):5272-5277. Available from, DOI: 10.1103/PhysRevE.56.5272

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Dellago C, Posch HA. Lyapunov instability of the boundary-driven Chernov-Lebowitz model for stationary shear flow. Journal of Statistical Physics. 1997 Aug;88(3-4):825-842. Available from, DOI: 10.1023/B:JOSS.0000015174.26700.7e

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Dellago C, Posch HA. Kolmogorov-Sinai entropy and Lyapunov spectra of a hard-sphere gas. Physica A: Statistical Mechanics and its Applications. 1997 Jun 1;240(1-2):68-83. Available from, DOI: 10.1016/S0378-4371(97)00131-3

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Dellago C, Posch HA. Lyapunov instability in the extended XY-model: Equilibrium and nonequilibrium molecular dynamics simulations. Physica A: Statistical Mechanics and its Applications. 1997 Mar 15;237(1-2):95-112. Available from, DOI: 10.1016/S0378-4371(96)00423-2

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Dellago C, Posch HA. Lyapunov spectrum and the conjugate pairing rule for a thermostatted random Lorentz gas: Numerical simulations. Physical Review Letters. 1997 Jan 13;78(2):211-214. Available from, DOI: 10.1103/PhysRevLett.78.211

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Dellago C, Posch HA. Mixing, Lyapunov instability, and the approach to equilibrium in a hard-sphere gas. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 1997 Jan;55(1):R9-R12. Available from, DOI: 10.1103/PhysRevE.55.R9

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vanBeijeren H, Dorfman JR, Cohen EGD, Posch HA, Dellago C. Lyapunov exponents from kinetic theory for a dilute, field-driven Lorentz gas. Physical Review Letters. 1996 Sep 2;77(10):1974-1977. Available from, DOI: 10.1103/PhysRevLett.77.1974

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Dellago C, Posch HA. Lyapunov instability, local curvature, and the fluid-solid phase transition in two-dimensional particle systems. Physica A: Statistical Mechanics and its Applications. 1996 Sep 1;230(3-4):364-387. Available from, DOI: 10.1016/0378-4371(96)00069-6

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Dellago C, Posch HA, Hoover WG. Lyapunov instability in a system of hard disks in equilibrium and nonequilibrium steady states. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 1996 Feb;53(2):1485-1501. Available from, DOI: 10.1103/PhysRevE.53.1485

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Dellago C, Glatz L, Posch H. Lyapunov spectrum of the driven Lorentz gas. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 1995 Nov;52(5):4817-4826. Available from, DOI: 10.1103/PhysRevE.52.4817

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DELLAGO C, Posch H. Lyapunov exponents of systems with elastic hard collisions. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics). 1995 Sep;52(3):2401-2406. Available from, DOI: 10.1103/PhysRevE.52.2401

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HORVATH H, DELLAGO C. On the accuracy of the size distribution information obtained from light extinction and scattering measurements—II. Case studies. Journal of Aerosol Science. 1993 Mar;24(2):143-154. Available from, DOI: 10.1016/0021-8502(93)90054-D

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DELLAGO C, HORVATH H. On the accuracy of the size distribution information obtained from light extinction and scattering measurements—I. Basic considerations and models. Journal of Aerosol Science. 1993 Mar;24(2):129-141. Available from, DOI: 10.1016/0021-8502(93)90053-C

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HORVATH H, GORRAIZ J, HENRICH W, DELLAGO C. A surface with variable reflectivity. Review of Scientific Instruments. 1990 Jul;61(7):1993-1994. Available from, DOI: 10.1063/1.1141410

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DELLAGO C, HORVATH H. On the accuracy of the size distribution information obtained from spectral extinction/scattering measurements. Journal of Aerosol Science. 1990;21(S1):S155-S158. Available from, DOI: 10.1016/0021-8502(90)90211-F

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