Publications of Christoph Dellago

2018

170. 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 and C. Dellago, “State-dependent diffusion coefficients and free energies for nucleation processes from Bayesian trajectory analysis”, Molecular Physics, published online (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

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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, 11301133 (2017). DOI: 10.1038/nnano.2017.198
A "News & Views" commentary on our article appeared in the same issue: Nikolai Kiesel and Eric Lutz , "Nanoparticles jumping high", Nature Nanotechnology 12, 11191120 (2017). DOI: 10.1038/nnano.2017.219

162. P. Wirnsberger, D. Fijan, R. 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, 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 Questions and Research Needs Identified from Two International Workshops", Atmosphere 8, 138 (2017).
DOI: 10.3390/atmos8080138

160. C. Cardelli, V. Bianco, L. Rovigatti, 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

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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 calculation of reaction rate constants from committor trajetories", Faraday Discusssions 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-assembly: crystallization by 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

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2015

147. S. Jungblut and C. Dellago, "On the reaction coordinate for seeded crystallization", Molecular Physics 113, 2735 (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 conecptual path samplig issues", European Journal of Physics – Special Topics 224, 1-19 (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, 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, B. Bergmair, F. Bruckner, T. Huber, D. Suess, C. Dellago, "Calculating thermal stability and attempt frequency of advanced recording structures without any free parameters", Journal of Applied Physics 117,  163907 (2015). DOI: 10.1063/1.4918902

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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 (2014). DOI: 10.1039/C4NR01790K

133. P. Geiger, C. Dellago, M. Macher, C. Franchini, G. Kresse, J. Bernard, and T. Loerting, "Proton ordering of cubic ice Ic: experiments and computer simulations", Journal of Physical Chemistry C 118, 10989 (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 (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

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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 (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 (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 pre-structured 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. Ivan Coluzza, Peter van Oostrum, Barbara Capone, Erik Reimhult, and Christoph Dellago, "Design and Folding of Colloidal Patchy Polymers", Soft Matter 9, 938-944 (2013). DOI: 10.1039/C2SM26967H

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2012

119. A. 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, "Wired-up water", invited News & Views article, Nature Chemistry 4, 245 (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 inter-pore 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

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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 narrow, apolar pores", invited Perspective Article featured on the cover, Physical Chemistry Chemical Physics 13, 15403 (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 (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, "Demixig of binary symmetric mixture studies with transition path sampling", Journal of Chemical Physics 133, 104505 (2010). DOI: 10.1063/1.3486173

101. H. Bosetti, H. A. Posch, C. Dellago, 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(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. C. Dellago and M. Grünwald, "Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure", pp. 61-884, 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

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2009

96. T. Bucko, L. Benco, O. Dubay, C. Dellago, J. Hafner, "Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: ab-initio 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 non-equilibrium 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 (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 (2009). DOI: 10.1039/B810554E

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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 (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, 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 (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 (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 (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 (2008). DOI: 10.1021/jp0736185

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2007

76. H. Oberhofer and C. Dellago, "Large times tep fast-switching simulations with non-volume preserving integrators for free energy calculations", Israel Journal of Chemistry 47, 215 (2007). DOI: 10.1560/IJC.47.2.215

75. M. Grünwald,C. Dellago, and P. L. Geissler, "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 (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 (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, (Ed. M. Reiher) Springer (2007). DOI: 10.1007/128_085 

69. Y. Wang, S. Teitel, and C. Dellago, "Effect of Surface on Shape Transformation of Gold Nanorods", Journal of Computational and Theoretical Nanoscience 4, 282 (2007). DOI: 10.1166/jctn.2007.2317

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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 non-equilibrium 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 (2006). DOI: 10.1080/00268970600968052

64. Christoph Dellago, Peter G. Bolhuis, and Phillip 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 simulations with larg time steps", Journal of Chemical Physics 124, 044113 (2006). DOI: 10.1063/1.2162874

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2005

62. Y. Wang, S. Teitel, and C. Dellago, "Surface driven bulk reorganization of gold nanorods", NanoLetters 5, 2174 (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 non-equilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods?", Journal of Physical Chemistry B 109, 6902 (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 (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 (2005). DOI: 10.1007/978-1-4020-3286-8_79

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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 (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 (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 (2004). DOI: 10.1021/jp037211l

52. C. Dellago and P. G. Bolhuis, "Activation energies from transition path sampling simulations", Molecular Simulation 30, 795 (2004). DOI: 10.1080/08927020412331294869

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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 (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 (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. 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. Naor, K. Van Nostrand, and C. Dellago, "Car-Parrinello molecular dynamics simulation of the calcium ion in liquid water", Chemical Physics Letters 369, 159 (2003). DOI: 10.1016/S0009-2614(02)01998-X

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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 (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, Peter G. Bolhuis, Phillip L. Geissler, "Transition Path Sampling", Advances in Chemical Physics 123, 1 (2002). DOI: 10.1002/0471231509.ch1

40. Peter G. Bolhuis, D. Chandler, C. Dellago, Phillip L. Geissler, "Transition Path Sampling: Throwing Ropes over Mountain Passes in the Dark", Annual Review in Physical Chemistry 53, 291 (2002). 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 (2002). DOI: 10.1023/A:1020474901341

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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 (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 (2001). DOI: 10.1126/science.1056991

36. C. Dellago, Henk v. Beijeren, Debabrata Panja, and J. R. Dorfman, "Field dependent collision rate of the driven random Lorentz gas", Physical Review E 64, 036217 (2001). DOI: 10.1103/PhysRevE.64.036217

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2000

35. R. Klages and C. Dellago, "Density-dependent Diffusion in the Lorentz Gas", Journal of Statistical Physics 101, 145 (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 (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).

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 (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 (2000). DOI: 10.1016/S0009-2614(00)00381-X

28. C. Dellago and W. G. Hoover, "Are Lyapunov Exponents Continuous in Phase Space?", Physics Letters A 268, 330 (2000). Erratum DOI: 10.1016/S0375-9601(00)00218-8

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1999

27. P. L. Geissler, C. Dellago, and D. Chandler, "Chemical dynamics of the protonated water cluster", Physical Chemistry Chemical Physics 1, 1317 (1999). DOI: 10.1039/A808871C

26. C. Dellago, P. G. Bolhuis and D. Chandler, "On the calculation of rate constants in the transition path ensemble", Journal of Chemical Physics 110, 6617 (1999). DOI: 10.1063/1.478569

25. P. L. Geissler, C. Dellago, and D. Chandler, "Kinetic Pathways of Ion Dissociation in Water", Journal of Physical Chemistry B 103, 3706 (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

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1998

23. P. G. Bolhuis, C. Dellago and D. Chandler, "Sampling ensembles of deterministic transition pathways", Faraday Discussion 110, 421 (1998). DOI: 10.1039/A801266K

22. C. Dellago, P. G. Bolhuis, and D. Chandler, "Effcient Transition Path Sampling: Applications to Lennard-Jones cluster rearrangements", Journal of Chemical Physics 108, 9236 (1998). DOI: 10.1063/1.476378

21. C. Dellago and H. A. Posch, "Field and density dependence of the Lyapunov spectrum of the random driven Lorentz gas", Physica D 112, 241 (1998). 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 Isokinetic and Adiabatic Nonequilibrium Molecular Dynamics", Physical Review E 57, 4969 (1998). DOI: 10.1103/PhysRevE.57.4969

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1997

17. H. van Beijeren, J. R. Dorfman, H. A. Posch, and C. Dellago, "The Kolmogorov-Sinai Entropy for Dilute Gases in Equilibrium", Physical Review E 56, 5272 (1997). 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 (1997). DOI: 10.1016/S0378-4371(97)00131-3

13. C. Dellago and H. A. Posch, "Lyapunov instability of the extended XY-model in equilibrium and nonequilibrium steady states", Physica A 237, 95 (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 (1997). DOI: 10.1023/B:JOSS.0000015174.26700.7e

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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 liquid-solid transition in two dimensional particle systems", Physica A 230, 364 (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). 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

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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

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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 (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 (1993). DOI: 10.1016/0021-8502(93)90053-C

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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

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