Publications of Christoph Dellago
2023
213. S. Falkner, A. Coretti, C. Dellago, “Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange”, Physical Review Letters, submitted (2023). arXiv:2302.08757
212. P. Montero de Hijes, S. Romano, A. Gorfer, and C. Dellago, “The kinetics of the ice-water interface from ab initio machine learning simulations”, Journal of Chemical Physics 158, 204706 (2023). DOI: 10.1063/5.0151011
211. P. Montero de Hijes, J.R. Espinosa, C. Vega, and C. Dellago, “Minimum in the pressure dependence of the interfacial free energy between ice Ih and water”, Journal of Chemical Physics 158, 124503 (2023). DOI: 10.1063/5.0140814
210. H. Jung, R. Covino, A. Arjun, C. Leitold, C. Dellago, P. G. Bolhuis, and G. Hummer, “Machine-guided path sampling to discover mechanisms of molecular self-organization”, Nature Computational Science 3, 334–345 (2023). DOI: 10.1038/s43588-023-00428-z
209. G. R. Bowman, S. J. Cox, C. Dellago, K. H. DuBay, J. D. Eaves, D. A. Fletcher, L. B. Frechette, M. Grünwald, K. Klymko, J. Ku, A. Omar, E. Rabani, D. R. Reichman, J. R. Rogers, A. M. Rosnik, G. M. Rotskoff, A. R. Schneider, N. Schwierz, D. A. Sivak, S. Vaikuntanathan, S. Whitelam, and A. Widmer-Cooper, “Remembering the Work of Phillip L. Geissler: A Coda to His Scientific Trajectory”, Annual Review of Physical Chemistry 74 (2023). DOI: 10.1146/annurev-physchem-101422-030127
208. A. Gorfer, M. Sega and C. Dellago, “High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point”, Journal of Chemical Physics, J. Chem. Phys. 158, 054503 (2023). DOI: 10.1063/5.0132985
207. M. M. Reiner, B. Bachmair, M. X. Tiefenbacher, S. Mai, L. González, P. Marquetand and C. Dellago, “Nonadiabatic forward flux sampling for excited-state rare events”, Journal of Chemical Theory and Computation 19, 1657–1671 (2023). DOI: 10.1021/acs.jctc.2c01088
206. S. Falkner, A. Coretti, S. Romano, P. Geissler and C. Dellago, “Conditioning Normalizing Flows for Rare Event Sampling”, Machine Learning: Science and Technology, submitted (2023). arXiv:2207.14530
2022
205. S. Falkner, A. Coretti, P. Geissler and C. Dellago, “Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing Flows”, (2022). arXiv:2208.10420
204. M. Innerbichler, A. Militaru, M. Frimmer, L. Novotny, and C. Dellago, “White-noise fluctuation theorem for Langevin dynamics”, New Journal of Physics 24, 113028 (2022). DOI: 10.1088/1367-2630/ac9ed6
203. A. Troester, C. Verdi, C. Dellago, I. Rychetsky, G. Kresse, and W. Schranz, “Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields”, Physical Review Materials 6, 094408 (2022). DOI: 10.1103/PhysRevMaterials.6.094408
202. G. Ciccotti, C. Dellago, M. Ferrario, E. R. Hernandez, and M. E. Tuckerman, “Molecular simulations: past, present, and future (a Topical Issue in EPJB)”, European Physical Journal B 95, 3 (2022). DOI: 10.1140/epjb/s10051-021-00249-x
2021
201. L. B. Frechette, C. Dellago, and P. L. Geissler, “Elastic forces drive nonequilibrium pattern formation in a model of nanocrystal ion exchange”, Proc. Natl. Acad. Sci. USA 118, e2114551118 (2021). DOI: 10.1073/pnas.2114551118
200. C. Dellago, “The first 30 years of computer simulation – A review of the book Computer Meets Theoretical Physics by Giovanni Battimelli, Giovanni Ciccotti and Pietro Greco”, Physics Today, 74, 62 (2021). DOI: 10.1063/PT.3.4859
199. C. Moritz, P. L. Geissler and C. Dellago, “The microscopic mechanism of bulk melting of ice”, Journal of Chemical Physics 155, 124501 (2021). DOI: 10.1063/5.0064380
198. M. P. Bircher, A. Singraber, and C. Dellago, “Improved Description of Atomic Environments using Low-cost Polynomial Functions with Compact Support”, Machine Learning: Science and Technology 2, 035026 (2021). DOI: 10.1088/2632-2153/abf817
197. A. Militaru, M. Innerbichler, M. Frimmer, F. Tebbenjohanns, L. Novotny, and C. Dellago, “Escape dynamics of active particles in multistable potentials”, Nature Communications 12, 2446 (2021). DOI: 10.1038/s41467-021-22647-6
2020
196. C. Moritz, M. Sega, M. Innerbichler, P. L. Geissler, and C. Dellago, “Weak scaling of the contact distance between two fluctuating interfaces with system size”, Physical Review E 102, 6, 062801 (2020). DOI: 10.1103/PhysRevE.102.062801
195. P. Janoš, I. Tvaroška, C. Dellago, and J. Koča, “Catalytic Mechanism of Processive GlfT2: Transition Path Sampling Investigation of Substrate Translocation”, ACS Omega 5, 34, 21374–21384 (2020). DOI:10.1021/acsomega.0c01434
194. M. Mińkowski, K. Hummer, and C. Dellago, ”Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics”, J. Phys.: Condens. Mat. 33, 015901 (2020). DOI: 10.1088/1361-648X/abb740, arXiv:2007.08975
193. O. Wohlfahrt, C. Dellago, and M. Sega, “Ab-initio Structure and Thermodynamics of the RPBE-D3 Water/Vapor Interface by Neural-Network Molecular Dynamics”, Journal of Chemical Physics 153, 144710 (2020). DOI: 10.1063/5.0021852, arXiv:2007.10234
192. L. B. Frechette, C. Dellago, and P. L. Geissler, “Origin of mean-field behavior in an elastic Ising model”, Physical Review B. 102, 024102 (2020). DOI: 10.1103/PhysRevB.102.024102
191. A. Chaimovich, C. Leitold, and C. Dellago, “The Generic Unfolding of a Biomimetic Polymer during Force Spectroscopy”, Soft Matter 16, 3941-3951, (2020). DOI: 10.1039/C9SM02545F
190. M. Innerbichler and C. Dellago, “Enhancing transport by shaping barriers”, Proc. Natl. Acad. Sci. USA 117, 2238-2240, (2020). DOI: 10.1073/pnas.1921425117
189. C. Karner, C. Dellago, and E. Bianchi, “Hierarchical self-assembly of anisotropic colloidal platelets”, Soft Matter 16, 2774-2785 (2020). DOI: 10.1039/D0SM00044B
188. C. Karner, C. Dellago, and E. Bianchi, “How patchiness controls the properties of chain-like assemblies of colloidal platelets”, Journal of Physics – Condensed Matter 32, 204001 (2020). DOI: 10.1088/1361-648X/ab6e44
187. F. Nerattini, M. Figliuzzi, L. Tubiana, C. Cardelli, V. Bianco, C. Dellago, and I. Coluzza, “Identification of protein functional regions”, ChemPhysChem, 335-347 (2020). DOI: 10.1002/cphc.201900898
186. F. Nerattini, L. Tubiana, C. Cardelli, V. Bianco, C. Dellago, and I. Coluzza, “Protein design under competing conditions for availability of amino acids”, Scientific Reports 10, 1-8 (2020). DOI: 10.1038/s41598-020-59401-9
2019
185. C. Karner, C. Dellago, and E. Bianchi, “Design of Patchy Rhombi: From Close-Packed Tilings to Open Lattices”, Nano Letters 19, 7806-7815 (2019). DOI:10.1021/acs.nanolett.9b02829
184. L. B. Frechette, C. Dellago, and P. L. Geissler, “Consequences of lattice mismatch for phase equilibrium in heterostructured solids”, Physical Review Letters 123, 135701 (2019). DOI: 10.1103/PhysRevLett.123.135701
183. J. Michl, M. Sega, and C. Dellago, “Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations”, Journal of Chemical Physics 151, 104502 (2019). DOI: 10.1063/1.5116540
182. C. Cardelli, F. Nerattini, L. Tubiana, V. Bianco, C. Dellago, F Sciortino, and I. Coluzza, “General Methodology to Identify the Minimum Alphabet Size for Heteropolymer Design”, Advanced Theory Simulations 2, 1900031 (2019). DOI: 10.1002/adts.201900031
181. A. Singraber, T. Morawietz, J. Behler, and C. Dellago, “Parallel Multistream Training of High-Dimensional Neural Network Potentials”, Journal of Chemical Theory and Computation 15, 3075-3092 (2019). DOI: 10.1021/acs.jctc.8b01092
180. H. Shabbir, C. Dellago, and M.A. Hartmann, “A High Coordination of Cross-Links Is Beneficial for
the Strength of Cross-Linked Fibers”, Biomimetics 4, 12 (2019). DOI: 10.3390/biomimetics4010012
179. L. Qin , C. Dellago, and E. Kozeschnik, “An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations”, The Journal of Chemical Physics 150, 094114 (2019). DOI: https://doi.org/10.1063/1.5080933
178. A. Singraber, J. Behler, and C. Dellago, “Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials”, Journal of Chemical Theory and Computation 15, 1827–1840 (2019). DOI: 10.1021/acs.jctc.8b00770
177. B. Cheng, E. A. Engel, J. Behler, C. Dellago, and M. Ceriotti, “Ab initio thermodynamics of liquid and solid water”, Proceedings of the National Academy of Sciences of the USA 116 (4), 1110-1115 (2019). DOI:10.1073/pnas.1815117116
176. F. Nerattini, L. Tubiana, C. Cardelli, V. Bianco, C. Dellago, and I. Coluzza, “Design of protein-protein binding sites suggests a rationale for naturally occurring contact areas”, Journal of Chemical Theory and Computation 15, 1383-1392 (2019). DOI: 10.1021/acs.jctc.8b00667
2018
175. B. Cheng, C. Dellago, and M. Ceriotti, “Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics”, Physical Chemistry Chemical Physics 20, 28732-28740 (2018). DOI: 10.1039/C8CP04561E
174. C. Cardelli, L. Tubiana, V. Bianco, F. Nerattini, C. Dellago, and I. Coluzza, “Polymer Design and Folding of Arbitrary Topologies Reveals an Unexpected Role of Alphabet Size on the Knot Population”, Macromolecules 51, 8346 (2018). DOI: 10.1021/acs.macromol.8b01359
173. F. Dorner, Z. Sukurma, C. Dellago, and G. Kresse, “Melting Si: Beyond density functional theory”, Physical Review Letters 121, 195701 (2018). DOI: 10.1103/PhysRevLett.121.195701
172. L. Qin, A. Redermeier, C. Dellago, E. Kozeschnik, and C. Karner, “Rigid-lattice Monte Carlo study of nucleation kinetics in dilute bcc Fe-Cu alloys using statistical sampling technique”, Acta Materialia 159, 429-438 (2018). DOI: 10.1016/j.actamat.2018.08.035
171. M. Burian, C. Karner, M. Yarema, W. Heiss, H. Amenitsch, C. Dellago, and R. T. Lechner, “A Shape-Induced Orientation Phase within 3D Nanocrystal Solids”, Advanced Materials 30, 1802078 (2018). DOI: https: 10.1002/adma.201802078
170. A. Singraber, T. Morawietz, J. Behler, and C. Dellago, “Density anomaly of water at negative pressures from first principles”, Journal of Physics: Condensed Matter 30, 254005 (2018). DOI: 10.1088/1361-648X/aac4f4
169. M. Innerbichler, G. Menzl, and C. Dellago, “State-dependent diffusion coefficients and free energies for nucleation processes from Bayesian trajectory analysis”, Molecular Physics 16, 2987-2997 (2018). DOI: 10.1080/00268976.2018.1471534
168. P. Wirnsberger, C. Dellago, D. Frenkel, and A. Reinhardt, “Theoretical prediction of thermal polarisation”, Physical Review Letters 120, 226001 (2018). DOI: 10.1103/PhysRevLett.120.226001
167. E. Hebestreit, M. Frimmer, R. Reimann, C. Dellago, F. Ricci, and L. Novotny, "Calibration and energy measurement of optically levitated nanoparticle sensors”, Review of Scientific Instruments 89, 033111 (2018). DOI: 10.1063/1.5017119
2017
166. C. Moritz, A. Tröster, and C. Dellago, "Interplay of fast and slow dynamics in rare transition pathways: The disk-to-slab transition in the 2d Ising model", Journal of Chemical Physics 147, 152714 (2017). DOI: 10.1063/1.4997479
165. M. Sega and C. Dellago, "Long-range dispersion effects on the water/vapor interface simulated using the most common models", Journal of Physical Chemistry 121, 3798-3803 (2017). Contribution for the Memorial Issue of Klaus Schulten. DOI: 10.1021/acs.jpcb.6b12437
164. J. Hasnain, S. Jungblut, G. Menzl, and C. Dellago, "Crystallization and flow in active patch systems", Soft Matter 13, 930-936 (2017). DOI: 10.1039/C6SM01898J
163. L. Rondin, J. Gieseler, R. Quidant, C. Dellago, and L. Novotny, "Direct Measurement of Kramers' Turnover with a Levitated Nanoparticle", Nature Nanotechnology 12, 1130–1133 (2017). DOI: 10.1038/nnano.2017.198
A "News & Views" commentary on our article appeared in the same issue: Nikolai Kiesel and Eric Lutz , "Levitated Nanoparticles jumping high", Nature Nanotechnology 12, 1119–1120 (2017). DOI: 10.1038/nnano.2017.219
162. P. Wirnsberger, D. Fijan, R. A. Lightwood, A. Šaric ́, C. Dellago, and D. Frenkel, "Numerical Evidence for Thermally Induced Monopoles", Proc. Natl. Acad. USA 114, 4911-4914 (2017). DOI: 10.1073/pnas.1621494114
161. I. Coluzza, J. Creamean, M. Rossi, H. Wex, P.A. Alpert, V. Bianco, Y. Boose, C. Dellago, L. Felgitsch, J. Fröhlich-Nowoisky, H. Herrmann, S. Jungblut, Z. Kanji, G. Menzl, B. Moffett, C. Moritz, A. Mutzel, U. Pöschl, M. Schauperl, J. Scheel, E. Stopelli, F. Stratmann, H. Grothe, and D.G. Schmale III, "Perspectives on the Future of Ice Nucleation Research: Unanswered Research and Questions Needs Identified from Two International Workshops", Atmosphere 8, 138 (2017).
DOI: 10.3390/atmos8080138
160. C. Cardelli, V. Bianco, L. Rovigatti, F. Nerratini, L. Tubiana, C. Dellago, and I. Coluzza, "The role of directional interactions in the designability of generalized heteropolymers", Scientific Reports 7, 4986 (2017). DOI: 10.1038/s41598-017-04720-7
159. V. Bianco, G. Franzese, C. Dellago, and I. Coluzza, "The Role of water in the selection of stable proteins at ambient and extreme thermodynamic conditions", Physical Review X 7, 021047 (2017). DOI: 10.1103/PhysRevX.7.021047
158. L. Qin, A. Redermeier, E. Kozeschnik, C. Karner, and C. Dellago, "A Statistical Methodology to Reconstruct Nucleation Pathways in the Fe-Cu System", Materials Science Forum 879, 1529–1534 (2016). DOI: 10.4028/www.scientific.net/MSF.879.1529
2016
157. S. Jungblut and C. Dellago, "Heterogeneous Crystallization on pairs of pre-structured seeds", Journal of Physical Chemistry B 120, 9230-9239 (2016). DOI: 10.1021/acs.jpcb.6b06510
156. C. Leitold and C. Dellago, "Nucleation dynamics and structural growth of cluster crystals", Journal of Chemical Physics 145, 074504 (2016). DOI: 10.1063/1.4960958
155. G. Menzl and C. Dellago, "Effect of entropy on the nucleation of cavitation bubbles in water under tension", invited article for special issue on nucleation, Journal of Chemical Physics, 145, 211918 (2016). DOI: 10.1063/1.4896560
154. G. Menzl, A. Singraber, and C. Dellago, "S-shooting: A Bennett-Chandler method for the computation of rate constants from committor trajetories", Faraday 195, 345-364 (2016). DOI: 10.1039/C6FD00124F
153. E.E. Borrero and C. Dellago, "Avoiding traps in trajectory space: metadynamics enhanced transition path sampling”, European Physical Journal Special Topics 225, 1609-1620 (2016). Invited article for the Festschrift for K. Kremer. The final publication is available at Springer via http://dx.doi.org/10.1140/epjst/e2016-60106-y
152. V. Jain, J. Gieseler, C. Moritz, C. Dellago, R. Quidant, and Lukas Novotny, "Direct Measurement of Photon Recoil from a Levitated Nanoparticle", Phys. Rev. Lett. 116, 243601 (2016). DOI: 10.1103/PhysRevLett.116.243601
151. G. Menzl, M.A. Gonzalez, P. Geiger, F. Caupin, J.L.F. Abascal, C. Valeriani, and C. Dellago, "Molecular mechanism of cavitation in water under tension", Proc. Natl. Acad. Sci. USA 113, 13582-13587 (2016). DOI: 10.1073/pnas.1608421113
A commentary of our article appeared in the same issue of PNAS: D. Lohse and A. Prosperetti, "Homogeneous nucleation: Patching the way from the macroscopic to the nanoscopic description", Proc. Natl. Acad. Sci. USA 113, 13549-13550 (2016). DOI: 10.1073/pnas.1616271113
150. P. Wirnsberger, D. Fijan, A. Šarić, M. Neumann, C. Dellago, and D. Frenkel, "Non-equilibrium simulations of thermally induced electric fields in water", Journal of Chemical Physics 144, 224102 (2016). DOI: 10.1063/1.4953036
149. S. Jungblut and C. Dellago, "Pathways to self-organization: crystallization via nucleation and growth", Lecture Notes of the Enrico Fermi School on Soft Matter Self-Assembly. Also published in European Physical Journal E 39, 77 (2016). DOI: 10.1140/epje/i2016-16077-6
148. T. Morawietz, A. Singraber, C. Dellago, and J. Behler, "How Van der Waals interactions determine the unique properties of water", Proc. Natl. Acad. Sci. USA 113, 8368-8373 (2016). DOI: 10.1073/pnas.1602375113
2015
147. S. Jungblut and C. Dellago, "On the reaction coordinate for seeded crystallization", Molecular Physics 113, 2735-2741 (2015). Invited article for the special issue for J.-P. Hansen. DOI: 10.1080/00268976.2015.1038326
146. P.E. Theodorakis, N.G. Fytas, G. Kahl, and C. Dellago, "Self-assembly of DNA-functionalized Colloids", Condensed Matter Physics 18, 22801 (2015). DOI: 10.5488/CMP.18.22801
145. P.G. Bolhuis and C. Dellago, "Practical and conceptual path samplig issues", European Journal of Physics – Special Topics 224, 2409-2427 (2015). The final publication is available at Springer via http://dx.doi.org/10.1140/epjst/e2015-02419-6
144. P. Wirnsberger, D. Frenkel, and C. Dellago, "An enhanced version of the heat exchange algorithm with excellent energy conservation properties", Journal of Chemical Physics 143, 124104 (2015). Selected for the 2015 JCP Editor’s Choice Selection. DOI: 10.1063/1.4931597
143. J. Gieseler, L. Novotny, C. Moritz, and C. Dellago, "Non-equilibrium steady state of a driven levitated particle with feedback cooling", New Journal of Physics 17, 045011 (2015). Invited article for special issue on stochastic thermodynamics. DOI: 10.1088/1367-2630/17/4/045011
142. C. Leitold, W. Lechner, and C. Dellago, "A string reaction coordinate for the folding of a polymer chain", Journal of Physics Condensed Matter 27, 194126 (2015). DOI: 10.1088/0953-8984/27/19/194126
141. J. Hasnain, S. Jungblut, and C. Dellago, "Dynamical phases of attractive particles sliding on a structured surface", Journal of Physics Condensed Matter 27, 194122 (2015). DOI: 10.1088/0953-8984/27/19/194122
140. W. Lechner, D. Polster, G. Maret, C. Dellago, and P. Keim, "Entropy and kinetics of point defects in two-dimensional dipolar crystals", Physical Review E 91, 032304 (2015). DOI: 10.1103/PhysRevE.91.032304
139. S. Jungblut and C. Dellago, "Caveats of mean first-passage time methods applied to the crystallization transition: effects of non-Markovianity", Journal of Chemical Physics 142, 064103 (2015). DOI: 10.1063/1.4907364
138. U.R. Pedersen, F. Hummel, and C. Dellago, "Computing the crystal growth rate by the interface pinning method", Journal of Chemical Physics 142, 044104 (2015). DOI: 10.1063/1.4905955
137. C. Vogler, F. Bruckner, D. Suess, and C. Dellago, "Calculating thermal stability and attempt frequency of advanced recording structures without free parameters", Journal of Applied Physics 117, 163907 (2015). DOI: 10.1063/1.4918902
2014
136. C. Leitold and C. Dellago, "Folding mechanism of a polymer chain with short-range attractions", Journal of Chemical Physics 141, 134901 (2014). DOI: 10.1063/1.4896560
135. M.A. Gonzalez, G. Menzl, J.L. Aragones, P. Geiger, F. Caupin, J.L.F. Abascal, C. Dellago, and C. Valeriani, "Detecting vapour bubbles in simulations of metastable water", Journal of Chemical Physics 141 , 18C511 (2014). DOI: 10.1063/1.4896216
134. J. Hasnain, S. Jungblut, A. Tröster, and C. Dellago, "Frictional dynamics of stiff monolayers: From nucleation dynamics to thermal sliding", Nanoscale, 6, 10161-10168 (2014). DOI: 10.1039/C4NR01790K
133. P. Geiger, C. Dellago, M. Macher, C. Franchini, G. Kresse, J. Bernard, J.N. Stern, and T. Loerting, "Proton ordering of cubic ice Ic: Spectroscopy and computer simulations", Journal of Physical Chemistry C 118, 10989-10997 (2014). DOI: 10.1021/jp500324x
132. J. Gieseler, R. Quidant, C. Dellago, and L. Novotny, "Dynamic Relaxation of a Levitated Nanoparticle from a Non-Equilibrium Steady State", Nature Nanotechnology 9, 358-364 (2014). DOI: 10.1038/nnano.2014.40
A news and views article about this work appeared in Nature Nanotechnology: Sergio Ciliberto, "On the way to equilibrium", Nat. Nanotech. 9, 334-335 (2014). DOI: 10.1038/nnano.2014.89
131. C. Dellago and G. Hummer, "Computing equilibrium free energies using non-equilibrium molecular dynamics", Entropy 16, 41-61 (2014). DOI:10.3390/e16010041
2013
130. P. Geiger and C. Dellago,"Neural networks for local structure detection in polymorphic systems", Journal of Chemical Physics 139, 164105 (2013). DOI: 10.1063/1.4825111
129. S. Jungblut, A. Singraber, and C. Dellago, "Optimizing reaction coordinates for crystallization by tuning the crystallinity definition", Molecular Physics 111, 3527-3533 (2013). DOI: 10.1080/00268976.2013.832820
128. W. Lechner, D. Polster, G. Maret, P. Keim, and C. Dellago, "Self-organized defect strings in two-dimensional crystals", Physical Review E 88, 060402 (2013). DOI: 10.1103/PhysRevE.88.060402
127. C. Vogler, F. Bruckner, B. Bergmair, T. Huber, D. Suess, and C. Dellago, "Simulating rare switching events of magnetic nanostructures with forward flux sampling", Physical Review B 88, 134409 (2013). DOI: 10.1103/PhysRevB.88.134409
126. U.R. Pedersen, F. Hummel, G. Kresse, G. Kahl, and C. Dellago, "Computing Gibbs free energy differences by interface pinning", Physical Review B 88, 094101 (2013). DOI: 10.1103/PhysRevB.88.094101
125. J. Hasnain, S. Jungblut, and C. Dellago, "Dynamic phases of colloidal monolayers sliding on commensurate substrates", Soft Matter 9, 5867-5873 (2013). DOI: 10.1039/C3SM50458A This research was featured in the cover of Soft Matter, July 10, 2013, Issue 25. DOI: 10.1039/C3SM90078A
124. Q. Zhou, B. Wang, P. Wang, C. Dellago, Y. Wang, and Y. Fang, "Nanoparticle-Based Crystal Growth via Multistep Self-Assembly", CrystEngComm 15, 5114-5118 (2013). DOI: 10.1039/C3CE40497H
123. P.E. Theodorakis, C. Dellago, and G. Kahl, "A coarse-grained model for DNA-functionalized spherical colloids, revisited: Effective pair potential from parallel replica simulations", Journal of Chemical Physics 138, 025101 (2013). DOI: 10.1063/1.4773920
122. S. Jungblut and C. Dellago, "Crystallization on prestructured seeds", Physical Review E 87, 012305 (2013). DOI: 10.1103/PhysRevE.87.012305
121. I. Coluzza, P. van Oostrum, B. Capone, E. Reimhult, and C. Dellago, "Sequence controlled self-knotting colloidal patchy polymers", Physical Review Letters 110, 075501 (2013). DOI: 10.1103/PhysRevLett.110.075501
120. I. Coluzza, P.D.J. van Oostrum, B. Capone, E. Reimhult, and C. Dellago, "Design and Folding of Colloidal Patchy Polymers", Soft Matter 9, 938-944 (2013). DOI: 10.1039/C2SM26967H
2012
119. A.J. Ballard and C. Dellago, "Towards the mechanism of ionic dissocation in water", Journal of Physical Chemistry B 116, 13490–13497 (2012). DOI: 10.1021/jp309300b
118. C. Dellago, G. Kahl, and C.N. Likos, "Narrative: The Eighth Liquid Matter Conference", Journal of Physics: Condensed Matter 24, 280401 (2012). DOI: 10.1088/0953-8984/24/28/280401
117. C. Dellago, G. Kahl, and C.N. Likos, "Preface: The Eighth Liquid Matter Conference", Journal of Physics: Condensed Matter 24, 280301 (2012). DOI: 10.1088/0953-8984/24/28/280301
116. D. Chandler, C. Dellago, and P.L. Geissler, "Ion-Dynamics: Wired-up water", invited News & Views article, Nature Chemistry 4, 245-247 (2012). DOI: 10.1038/nchem.1300
115. M. Grünwald, S. Jungblut, and C. Dellago, "Transition Path Sampling for Materials – Nucleation in Materials hard and soft", Lecture Notes for the Winter School on Hierarchical Methods for Dynamics in Complex Molecular Systems, Institute for Advanced Computing, Jülich Supercomputing Center, 5-9 March 2012; AIS-Series Volume 10, 47 (2012).
114. G. Menzl, J. Köfinger, and C. Dellago, "Phase transition and interpore correlations of water in nanopore membranes", Physical Review Letters 109, 020602 (2012). DOI: 10.1103/PhysRevLett.109.020602
113. I. Coluzza and C. Dellago, "The configurational space of colloidal patchy polymers with heterogeneous sequences", special issue 8th Liquid Matter Conference, J. Phys.: Cond. Mat. 24, 284111 (2012). DOI: 10.1088/0953-8984/24/28/284111
2011
112. S. Jungblut and C. Dellago, "Heterogeneous crystallization on tiny clusters", Europhysics Letters 96, 56006 (2011). DOI: 10.1209/0295-5075/96/56006
111. J. Köfinger, G. Hummer, and C. Dellago, "Single-file water in nanopores", invited Perspective Article featured on the cover, Physical Chemistry Chemical Physics 13, 15403-15417 (2011). DOI: 10.1039/C1CP21086F
110. W. Lechner, C. Dellago, and P.G. Bolhuis, "Reaction Coordinates for the Crystal Nucleation of Colloidal Suspensions Extracted from the Reweighted Path Ensemble", Journal of Chemical Physics 135, 154110 (2011). DOI: 10.1063/1.3651367
109. E.E. Borrero, M. Weinwurm and C. Dellago, "Optimizing transition interface sampling simulations", Journal of Chemical Physics 134, 244118 (2011). DOI: 10.1063/1.3601919
108. W. Lechner, C. Dellago and P.G. Bolhuis, "Role of the prestructured surface cloud in crystal nucleation", Physical Review Letters 106, 085701 (2011). Selected as Editor’s Suggestion.
DOI: 10.1103/PhysRevLett.106.085701
107. S. Jungblut and C. Dellago, "Crystallization of a binary Lennard-Jones mixture", Journal of Chemical Physics 134, 104501 (2011). DOI: 10.1063/1.3556664
106. M. Weinwurm and C. Dellago, "Vibrational Spectroscopy of Water in Narrow Nanopores", Journal of Physical Chemistry B 115, 5268-5277 (2011). DOI: 10.1021/jp109037q
2010
105. J. Köfinger and C. Dellago, "Microscopic properties of nanopore water from its time-dependent dielectric response", Physical Review B 82, 205416 (2010). DOI: 10.1103/PhysRevB.82.205416 (Also published in the Virtual Journal of Nanoscale Science & Technology, Vol. 21, Issue 22, November 15, 2010)
104. E.E. Borrero and C. Dellago, "Overcoming barriers in trajectory space: Mechanism and kinetics of rare events via Wang-Landau enhanced transition path sampling", Journal of Chemical Physics 133, 134112 (2010). DOI: 10.1063/1.3496376
103. J. Köfinger and C. Dellago, "Single-file water as a one-dimensional Ising model", New Journal of Physics 12, 093044 (2010). DOI: 10.1088/1367-2630/12/9/093044
102. E. Schöll-Paschinger and C. Dellago, "Demixing of binary symmetric mixture studied with transition path sampling", Journal of Chemical Physics 133, 104505 (2010). DOI: 10.1063/1.3486173
101. H. Bosetti, H.A. Posch, C. Dellago, and W.G. Hoover, "Time-reversal symmetry and covariant Lyapunov vectors for simple particle models in and out of thermal equilibrium", Physical Review E 82, 046218 (2010). DOI: 10.1103/PhysRevE.82.046218
100. P. Geiger and C. Dellago, "Identifying rare chaotic and regular trajectories in dynamical systems with Lyapunov weighted path sampling", Chemical Physics 375, 309-315 (2010). DOI: 10.1016/j.chemphys.2010.04.024
99. P. Geiger and C. Dellago, "Optimum protocol for fast-switching free energy calculations", Physical Review E 81, 021127 (2010). DOI: 10.1103/PhysRevE.81.021127
98. M. Grünwald and C. Dellago, "Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure", pp. 61-84, Trends in Computational Nanomechanics: Transcending Time and Space, Springer Series: Challenges and Advances in Computational Chemistry and Physics, Vol. 9, Ed. Traian Dumitrica (2010). DOI: 10.1007/978-1-4020-9785-0_3
97. P.G. Bolhuis and C. Dellago, "Trajectory based rare event simulations", Reviews of Computational Chemistry 27, 111-210 (2010). DOI: 10.1002/9780470890905.ch3
2009
96. T. Bucko, L. Benco, O. Dubay, C. Dellago, and J. Hafner, "Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: abinitio transition path sampling", Journal of Chemical Physics 131, 214508 (2009). DOI: 10.1063/1.3265715
95. M. Grünwald and C. Dellago, "Transition state analysis of solid-solid transformations in nanocrystals", Journal of Chemical Physics 131, 164116 (2009). DOI: 10.1063/1.3253700
94. J. Köfinger and C. Dellago, "Orientational Dynamics and Dielectric Response of Nanopore Water", Physical Review Letters 103, 080601 (2009). DOI: 10.1103/PhysRevLett.103.080601
93. W. Lechner and C. Dellago, "Defect interactions in two-dimensional colloidal crystals: vacancy and interstitial strings", Soft Matter 5, 2752-2758 (2009). DOI: 10.1039/B903091C
92. M. Grünwald and C. Dellago, "Nucleation and growth in structural transformations of nanocrystals", Nano Letters 9, 2099-2102 (2009). DOI: 10.1021/nl900609d
91. H. Oberhofer and C. Dellago, "Efficient extraction of free energy profiles from nonequilibrium experiments", Journal of Computational Chemistry 30, 1726-36 (2009). DOI: 10.1002/jcc.21290
90. B. Reischl, J. Köfinger, and C. Dellago, "The statistics of electric field fluctuations in liquid water", Molecular Physics 107, 4-6, 495-502 (2009). DOI: 10.1080/00268970902865493
89. 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). DOI: 10.1063/1.3106223
88. A. Tröster and C. Dellago, "The Fourier Monte Carlo Approch to Lattice Spin Models", Computer Simulation Studies in Condensed Matter Physics XXI, Eds. D.P. Landau, S.P. Lewis, and H.-B. Schüttler, Springer, 106-116 (2009). DOI: 10.1016/j.phpro.2010.09.035
87. W. Lechner and C. Dellago, "Point defects in two-dimensional colloidal crystals: simulation vs. elasticity theory", Soft Matter 5, 646-659 (2009). DOI: 10.1039/B810554E
2008
86. 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). DOI: 10.1007/978-3-540-87706-6_3
85. 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, 171-201 (2008). DOI: 10.4171/057-1/12
84. C. Dellago, "Metastability and Rare Events in Complex Systems", ESI News, Vol. 3, Issue 2 (Autumn 2008).
83. M. Grünwald, C. Dellago, and P.L. Geissler, "Precision shooting: Sampling long transition pathways", Journal of Chemical Physics 129, 194101 (2008). DOI: 10.1063/1.2978000 (also published in: Virtual Journal of Nanoscale Science & Technology, Vol. 18, Issue 22, Dec. 2008).
82. J. Köfinger, G. Hummer, and C. Dellago, "Macroscopically Ordered Water in Nanopores", Proceedings of the National Academy of Sciences 105, 13218-13222 (2008). DOI: 10.1073/pnas.0801448105
81. 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, 1021-1026 (2008). DOI: 10.1016/j.jasms.2008.04.028
80. W. Lechner and C. Dellago, "Accurate determination of crystal structures based on averaged local bond order parameters", Journal of Chemical Physics 129, 114707 (2008). DOI: 10.1063/1.2977970
79. 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). DOI: 10.1088/0953-8984/20/40/404202
78. H. Oberhofer and C. Dellago, "Optimum bias for fast-switching free energy calculations", Computer Physics Communications 179, 41-45 (2008). DOI: 10.1016/j.cpc.2008.01.017Get
77. 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, 2349-2356 (2008). DOI: 10.1021/jp0736185
2007
76. H. Oberhofer and C. Dellago, "Large time step, fast-switching free-energy calculations with non-sympletic integrators", Israel Journal of Chemistry 47, 215-223 (2007). DOI: 10.1560/IJC.47.2.215
75. M. Grünwald and C. Dellago, "An efficient transition path sampling algorithm for nanoparticles under pressure", Journal of Chemical Physics 127, 154718 (2007). DOI: 10.1063/1.2790431
74. H. Oberhofer, C. Dellago, and S. Boresch, "Single molecule pulling with large time steps", Physical Review E 75, 061106 (2007). DOI: 10.1103/PhysRevE.75.061106 (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).
73. 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). DOI: 10.1088/1742-5468/2007/04/P04001
72. 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, 225-237 (2007). DOI: 10.1080/00150190701454982
71. C. Dellago, "Transition Path Sampling and the Calculation of Free Energies", Free energy calculations, Springer Series in Chemical Physics, Vol. 86, C. Chipot and A. Pohorille (Eds.), Springer-Verlag Heidelberg, 249-276 (2007). DOI: 10.1007/978-3-540-38448-9_7
70. C. Dellago and P.G. Bolhuis, "Transition Path Sampling Simulations of Biological Systems", Atomistic Approaches in Modern Biology-From quantum chemistry to molecular simulation, Topics in Current Chemistry 268, 291-317, (Ed. M. Reiher) Springer (2007). DOI: 10.1007/128_085
69. Y. Wang, S. Teitel, and C. Dellago, "Effect of Surface Structure on Shape Transformations of Gold Nanorods", Journal of Computational and Theoretical Nanoscience 4, 282-290 (2007). DOI: 10.1166/jctn.2007.2317
2006
68. C. Dellago and G. Hummer, "Kinetics and mechanism of proton transport across membrane nanopores", Physical Review Letters 97, 245901 (2006). DOI: 10.1103/PhysRevLett.97.245901
(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).
67. E. Schöll-Paschinger and C. Dellago, "A proof of Jarzynski's nonequilibrium work theorem for dynamical systems that conserve the canonical distribution", Journal of Chemical Physics 125, 054105 (2006). DOI: 10.1063/1.2227025
66. M. Grünwald, E. Rabani, and C. Dellago, "Mechanisms of the wurtzite to rocksalt transformation in CdSe nanocrystals", Physical Review Letters 96, 255701 (2006). DOI: 10.1103/PhysRevLett.96.255701 (also published in: Virtual Journal of Nanoscale Science & Technology, Vol. 14, Issue 2, July 2006).
65. M. Grünwald and C. Dellago, "Ideal gas pressure bath: a method for applying hydrostatic pressure in the computer simulation of nanoparticles", Molecular Physics 104, 3709-3715 (2006). DOI: 10.1080/00268970600968052
64. C. Dellago, P.G. Bolhuis, and P.L. Geissler, "Transition Path Sampling Methods", Computer Simulations in Condensed Matter: From Materials to Chemical Biology, Eds. M. Ferrario, G. Ciccotti, K. Binder, Vol. 1, p. 349-391, Springer Verlag Heidelberg (2006). DOI: 10.1007/3-540-35273-2_10
63. W. Lechner, H. Oberhofer, C. Dellago, and P.L. Geissler, "Equilibrium free energies from fast-switching trajectories with larg time steps", Journal of Chemical Physics 124, 044113 (2006). DOI: 10.1063/1.2162874
2005
62. Y. Wang, S. Teitel, and C. Dellago, "Surface Driven bulk reorganization of gold nanorods", NanoLetters 5, 2174-2178 (2005). DOI: 10.1021/nl051149h
61. A. Tröster, C. Dellago, and W. Schranz, "Free energies of the Phi4-model from Wang-Landau simulations", Physical Review B 72, 094103 (2005). DOI: 10.1103/PhysRevB.72.094103
60. A. Tröster and C. Dellago, "Wang-Landau Sampling with Self-adaptive Range", Physical Review E 71, 066705 (2005). DOI: 10.1103/PhysRevE.71.066705
59. H. Oberhofer, C. Dellago, and P.L. Geissler, "Biased sampling of nonequilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods?", Journal of Physical Chemistry B 109, 6902-6915 (2005). DOI: 10.1021/jp044556a
58. C. Dellago and M.M. Naor, "Dipole moment of water molecules in narrow pores", Computer Physics Communications 169, 36-39 (2005). DOI: 10.1016/j.cpc.2005.03.010
57. Y. Wang, S. Teitel and C. Dellago, "Melting of icosahedral gold nanoclusters from molecular dynamics simulations", Journal of Chemical Physics 122, 214722 (2005). DOI: 10.1063/1.1917756
56. C. Dellago, "Transition Path Sampling", Handbook of Materials Modeling, Ed. S. Yip, Springer, 1585-1596 (2005). DOI: 10.1007/978-1-4020-3286-8_79
2004
55. 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, 19647-19656 (2004). DOI: 0.1021/jp047676r
54. Y. Wang, S. Teitel, and C. Dellago, "Melting and equilibrium shape of icosahedral gold nanoparticles", Chemical Physics Letters 394, 257-261 (2004). DOI: 10.1016/j.cplett.2004.06.139
53. P. L. Geissler and C. Dellago, "Equilibrium time correlation functions from irreversible transformations in trajectory space", Journal of Physical Chemistry B 108, 6667-6672 (2004). DOI: 10.1021/jp037211l
52. C. Dellago and P.G. Bolhuis, "Activation energies from transition path sampling simulations", Molecular Simulation 30, 795-799 (2004). DOI: 10.1080/08927020412331294869
2003
51. C. Dellago and S. Mukamel, "Simulation algorithms for multidimensional nonlinear response of classical many-body systems", Journal of Chemical Physics 119, 9344 (2003). DOI: 10.1063/1.1616911
50. Y. Wang and C. Dellago, "Structural and Morphological Transitions in Gold Nanorods: a Computer Simulation Study", Journal of Physical Chemistry B 107, 9214-9219 (2003). DOI: 10.1021/jp034445w
49. 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, 192 (2003). DOI: 10.1063/1.1632129
48. C. Dellago and S. Mukamel, "Nonlinear Response of Classical Dynamical Systems to Short Pulses", Bulletin of the Korean Chemical Society 24, 1107 (2003). DOI: 10.5012/bkcs.2003.24.8.1107
47. C. Dellago and S. Mukamel, "Simulation strategies and signatures of chaos in classical nonlinear response", Physical Review E 67, 035205 (2003). DOI: 10.1103/PhysRevE.67.035205
46. C. Dellago, M.M. Naor, and G. Hummer, "Proton Transport through Water-Filled Carbon Nanotubes", Physical Review Letters 90, 105902 (2003). DOI: 10.1103/PhysRevLett.90.105902
45. M.M. Naor, K. Van Nostrand, and C. Dellago, "Car-Parrinello molecular dynamics simulation of the calcium ion in liquid water", Chemical Physics Letters 369, 159-164 (2003). DOI: 10.1016/S0009-2614(02)01998-X
2002
44. 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). DOI: 10.1103/PhysRevLett.89.199601
43. 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, 321-333 (2002). DOI: 10.1007/3-540-45837-9_11
42. 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). DOI: 10.1103/PhysRevE.65.056216
41. C. Dellago, P.G. Bolhuis, and P.L. Geissler, "Transition Path Sampling", Advances in Chemical Physics 123, 1 (2002). DOI: 10.1002/0471231509.ch1
40. P.G. Bolhuis, D. Chandler, C. Dellago, and P.L. Geissler, "Transition Path Sampling: Throwing Ropes over Rough Mountain Passes, in the Dark", Annual Review in Physical Chemistry 53, 291-318 (2002). DOI: 10.1146/annurev.physchem.53.082301.113146
39. 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, 765-776 (2002). DOI: 10.1023/A:1020474901341
2001
38. 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, 2646-2651 (2001). DOI: 10.1021/jp003955c
37. P.L. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello, "Autoionization in liquid water", Science 291, 2121-2124 (2001). DOI: 10.1126/science.1056991
36. C. Dellago, H. v. Beijeren, D. Panja, and J.R. Dorfman, "Field dependent collision frequency of the two-dimensional driven random Lorentz gas", Physical Review E 64, 036217 (2001). DOI: 10.1103/PhysRevE.64.036217
2000
35. R. Klages and C. Dellago, "Density-dependent Diffusion in the Periodic Lorentz Gas", Journal of Statistical Physics 101, 145-159 (2000). DOI: 10.1023/A:1026445601619
34. 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). DOI: 10.1063/1.1318771
33. C. Dellago and W.G. Hoover, "Finite-Precision Stationary States At and Away from Equilibrium", Physical Review E 62, 6275 (2000). DOI: 10.1103/PhysRevE.62.6275
32. 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, 149-155 (2000). DOI: 10.1016/S0009-2614(00)00479-6
31. 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). DOI: http://iopscience.iop.org/article/10.1088/0953-8984/12/8A/316
30. P.G. Bolhuis, C. Dellago, and D. Chandler, "Reaction Coordinates of Biomolecular Isomerization", Proceedings of the National Academy of Sciences of the USA 97, 5877-5882 (2000). DOI: 10.1073/pnas.100127697
29. 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, 225-230 (2000). DOI: 10.1016/S0009-2614(00)00381-X
28. C. Dellago and W.G. Hoover, "Are local Lyapunov Exponents Continuous in Phase Space?", Physics Letters A 268, 330-334 (2000). Erratum DOI: 10.1016/S0375-9601(00)00218-8
1999
27. P.L. Geissler, C. Dellago, and D. Chandler, "Chemical dynamics of the protonated water trimer analysed by transition path sampling", Physical Chemistry Chemical Physics 1, 1317-1322 (1999). DOI: 10.1039/A808871C
26. C. Dellago, P.G. Bolhuis, and D. Chandler, "On the calculation of reaction rate constants in the transition path ensemble", Journal of Chemical Physics 110, 6617 (1999). DOI: 10.1063/1.478569
25. P.L. Geissler, C. Dellago, and D. Chandler, "Kinetic Pathways of Ion Pair Dissociation in Water", Journal of Physical Chemistry B 103, 3706-3710 (1999). DOI: 10.1021/jp984837g
24. 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). DOI: 10.1103/PhysRevLett.83.2676
1998
23. P.G. Bolhuis, C. Dellago, and D. Chandler, "Sampling ensembles of deterministic transition pathways", Faraday Discussion 110, 421-436 (1998). DOI: 10.1039/A801266K
22. C. Dellago, P.G. Bolhuis, and D. Chandler, "Efficient Transition Path Sampling: Application to Lennard-Jones cluster rearrangements", Journal of Chemical Physics 108, 9236 (1998). DOI: 10.1063/1.476378
21. C. Dellago and H.A. Posch, "Field and density dependence of the Lyapunov spectrum for the driven random Lorentz gas", Physica D 112, 241-249 (1998). DOI: 10.1016/S0167-2789(97)00213-3
20. 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). DOI: 10.1103/PhysRevLett.80.2035
19. 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). DOI: 10.1063/1.475562
18. C. Dellago, W.G. Hoover, and H.A. Posch, "Isomorphic Multifractal Shear Flows for Hard Disks via Adiabatic and Isokinetic Nonequilibrium Molecular Dynamics", Physical Review E 57, 4969 (1998). DOI: 10.1103/PhysRevE.57.4969
1997
17. H. van Beijeren, J.R. Dorfman, H.A. Posch, and C. Dellago, "Kolmogorov-Sinai Entropy for Dilute Gases in Equilibrium", Physical Review E 56, 5272 (1997). DOI: 10.1103/PhysRevE.56.5272
16. 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). DOI: 10.1103/PhysRevLett.78.211
15. 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). DOI: 10.1103/PhysRevE.55.R9
14. C. Dellago and H.A. Posch, "Kolmogorov-Sinai entropy and Lyapunov spectra of a hard sphere gas", Physica A 240, 68-83 (1997). DOI: 10.1016/S0378-4371(97)00131-3
13. C. Dellago and H.A. Posch, "Lyapunov instability of the extended XY-model: Equilibrium and nonequilibrium molecular dynamics simulations", Physica A 237, 95-112 (1997). DOI: 10.1016/S0378-4371(96)00423-2
12. C. Dellago and H.A. Posch, "Lyapunov instability of the boundary-driven Chernov-Lebowitz model for stationary shear flow", Journal of Statistical Physics 88, 825-842 (1997). DOI: 10.1023/B:JOSS.0000015174.26700.7e
1996
11. 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).
10. 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). DOI: 10.1103/PhysRevLett.77.1974
9. C. Dellago and H.A. Posch, "Lyapunov instability, local curvature, and the fluid-solid phase transition in two dimensional particle systems", Physica A 230, 364-387 (1996). DOI: 10.1016/0378-4371(96)00069-6
8. 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), 233-248 DOI: 10.1007/978-1-4899-0268-9_24
7. 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). DOI: 10.1103/PhysRevE.53.1485
1995
6. C. Dellago, L. Glatz, and H.A. Posch, "Lyapunov spectrum of the driven Lorentz gas", Physical Review E 52, 4817 (1995). DOI: 10.1103/PhysRevE.52.4817
5. C. Dellago and H.A. Posch, "Lyapunov exponents of systems with elastic hard collisions", Physical Review E 52, 2401 (1995). DOI: 10.1103/PhysRevE.52.2401
1993
4. 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, 143-154 (1993). DOI: 10.1016/0021-8502(93)90054-D
3. 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, 129-141 (1993). DOI: 10.1016/0021-8502(93)90053-C
1990
2. 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).
1. H. Horvath, J. Gorraiz, W. Henrich, and C. Dellago, "A surface with variable reflectivity", Review of Scientific Instruments 61, 1993 (1990). DOI: 10.1063/1.1141410