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Items: 1 to 50 of 98

1.

A High Coordination of Cross-Links Is Beneficial for the Strength of Cross-Linked Fibers.

Shabbir H, Dellago C, Hartmann MA.

Biomimetics (Basel). 2019 Feb 4;4(1). pii: E12. doi: 10.3390/biomimetics4010012.

2.

Parallel Multistream Training of High-Dimensional Neural Network Potentials.

Singraber A, Morawietz T, Behler J, Dellago C.

J Chem Theory Comput. 2019 May 14;15(5):3075-3092. doi: 10.1021/acs.jctc.8b01092. Epub 2019 Apr 29.

PMID:
30995035
3.
4.

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials.

Singraber A, Behler J, Dellago C.

J Chem Theory Comput. 2019 Mar 12;15(3):1827-1840. doi: 10.1021/acs.jctc.8b00770. Epub 2019 Feb 7.

PMID:
30677296
5.

Ab initio thermodynamics of liquid and solid water.

Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M.

Proc Natl Acad Sci U S A. 2019 Jan 22;116(4):1110-1115. doi: 10.1073/pnas.1815117116. Epub 2019 Jan 4.

PMID:
30610171
6.

Design of Protein-Protein Binding Sites Suggests a Rationale for Naturally Occurring Contact Areas.

Nerattini F, Tubiana L, Cardelli C, Bianco V, Dellago C, Coluzza I.

J Chem Theory Comput. 2019 Feb 12;15(2):1383-1392. doi: 10.1021/acs.jctc.8b00667. Epub 2018 Dec 26.

PMID:
30537827
7.

Melting Si: Beyond Density Functional Theory.

Dorner F, Sukurma Z, Dellago C, Kresse G.

Phys Rev Lett. 2018 Nov 9;121(19):195701. doi: 10.1103/PhysRevLett.121.195701.

PMID:
30468598
8.

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics.

Cheng B, Dellago C, Ceriotti M.

Phys Chem Chem Phys. 2018 Nov 21;20(45):28732-28740. doi: 10.1039/c8cp04561e.

PMID:
30412211
9.

State-dependent diffusion coefficients and free energies for nucleation processes from Bayesian trajectory analysis.

Innerbichler M, Menzl G, Dellago C.

Mol Phys. 2018 May 13;116(21-22):2987-2997. doi: 10.1080/00268976.2018.1471534. eCollection 2018.

10.

A Shape-Induced Orientation Phase within 3D Nanocrystal Solids.

Burian M, Karner C, Yarema M, Heiss W, Amenitsch H, Dellago C, Lechner RT.

Adv Mater. 2018 Aug;30(32):e1802078. doi: 10.1002/adma.201802078. Epub 2018 Jun 26.

PMID:
29944182
11.

Theoretical Prediction of Thermal Polarization.

Wirnsberger P, Dellago C, Frenkel D, Reinhardt A.

Phys Rev Lett. 2018 Jun 1;120(22):226001. doi: 10.1103/PhysRevLett.120.226001.

PMID:
29906184
12.

Density anomaly of water at negative pressures from first principles.

Singraber A, Morawietz T, Behler J, Dellago C.

J Phys Condens Matter. 2018 Jun 27;30(25):254005. doi: 10.1088/1361-648X/aac4f4. Epub 2018 May 18.

PMID:
29762140
13.

Calibration and energy measurement of optically levitated nanoparticle sensors.

Hebestreit E, Frimmer M, Reimann R, Dellago C, Ricci F, Novotny L.

Rev Sci Instrum. 2018 Mar;89(3):033111. doi: 10.1063/1.5017119.

PMID:
29604723
14.

Author Correction: The role of directional interactions in the designability of generalized heteropolymers.

Cardelli C, Bianco V, Rovigatti L, Nerattini F, Tubiana L, Dellago C, Coluzza I.

Sci Rep. 2018 Mar 12;8(1):4592. doi: 10.1038/s41598-018-22649-3.

15.

Direct measurement of Kramers turnover with a levitated nanoparticle.

Rondin L, Gieseler J, Ricci F, Quidant R, Dellago C, Novotny L.

Nat Nanotechnol. 2017 Dec;12(12):1130-1133. doi: 10.1038/nnano.2017.198. Epub 2017 Oct 23.

PMID:
29209016
16.

Interplay of fast and slow dynamics in rare transition pathways: The disk-to-slab transition in the 2d Ising model.

Moritz C, Tröster A, Dellago C.

J Chem Phys. 2017 Oct 21;147(15):152714. doi: 10.1063/1.4997479.

PMID:
29055347
17.

Effect of entropy on the nucleation of cavitation bubbles in water under tension.

Menzl G, Dellago C.

J Chem Phys. 2016 Dec 7;145(21):211918. doi: 10.1063/1.4964327.

PMID:
28799367
18.

The role of directional interactions in the designability of generalized heteropolymers.

Cardelli C, Bianco V, Rovigatti L, Nerattini F, Tubiana L, Dellago C, Coluzza I.

Sci Rep. 2017 Jul 10;7(1):4986. doi: 10.1038/s41598-017-04720-7. Erratum in: Sci Rep. 2018 Mar 12;8(1):4592.

19.

Numerical evidence for thermally induced monopoles.

Wirnsberger P, Fijan D, Lightwood RA, Šarić A, Dellago C, Frenkel D.

Proc Natl Acad Sci U S A. 2017 May 9;114(19):4911-4914. doi: 10.1073/pnas.1621494114. Epub 2017 Apr 24.

20.

Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models.

Sega M, Dellago C.

J Phys Chem B. 2017 Apr 20;121(15):3798-3803. doi: 10.1021/acs.jpcb.6b12437. Epub 2017 Mar 2.

PMID:
28218854
21.

Crystallization and flow in active patch systems.

Hasnain J, Menzl G, Jungblut S, Dellago C.

Soft Matter. 2017 Feb 7;13(5):930-936. doi: 10.1039/c6sm01898j. Epub 2017 Jan 17.

PMID:
28094380
22.

New methods: general discussion.

Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Dellago C, Ellis J, Ensing B, Glowacki DR, Hammes-Schiffer S, Kästner J, Lelièvre T, Makri N, Manolopoulos D, Menzl G, Miller TF, Mulholland A, Oprzeska-Zingrebe EA, Parrinello M, Pollak E, Proppe J, Reiher M, Richardson J, Roy Chowdhury P, Sanz E, Schütte C, Shalashilin D, Szabla R, Taraphder S, Tiwari A, Vanden-Eijnden E, Vijaykumar A, Zinovjev K.

Faraday Discuss. 2016 Dec 22;195:521-556. doi: 10.1039/C6FD90075E. No abstract available.

PMID:
27929586
23.

Molecular mechanism for cavitation in water under tension.

Menzl G, Gonzalez MA, Geiger P, Caupin F, Abascal JL, Valeriani C, Dellago C.

Proc Natl Acad Sci U S A. 2016 Nov 29;113(48):13582-13587. Epub 2016 Nov 1.

24.

S-shooting: a Bennett-Chandler-like method for the computation of rate constants from committor trajectories.

Menzl G, Singraber A, Dellago C.

Faraday Discuss. 2016 Dec 22;195:345-364. doi: 10.1039/c6fd00124f.

PMID:
27711811
25.

Nucleation and structural growth of cluster crystals.

Leitold C, Dellago C.

J Chem Phys. 2016 Aug 21;145(7):074504. doi: 10.1063/1.4960958.

PMID:
27544116
26.

Pathways to self-organization: Crystallization via nucleation and growth.

Jungblut S, Dellago C.

Eur Phys J E Soft Matter. 2016 Aug;39(8):77. doi: 10.1140/epje/i2016-16077-6. Epub 2016 Aug 10.

PMID:
27498980
27.

Heterogeneous Crystallization on Pairs of Pre-Structured Seeds.

Jungblut S, Dellago C.

J Phys Chem B. 2016 Sep 1;120(34):9230-9. doi: 10.1021/acs.jpcb.6b06510. Epub 2016 Aug 15.

28.

How van der Waals interactions determine the unique properties of water.

Morawietz T, Singraber A, Dellago C, Behler J.

Proc Natl Acad Sci U S A. 2016 Jul 26;113(30):8368-73. doi: 10.1073/pnas.1602375113. Epub 2016 Jul 8.

29.

Direct Measurement of Photon Recoil from a Levitated Nanoparticle.

Jain V, Gieseler J, Moritz C, Dellago C, Quidant R, Novotny L.

Phys Rev Lett. 2016 Jun 17;116(24):243601. doi: 10.1103/PhysRevLett.116.243601. Epub 2016 Jun 13.

PMID:
27367388
30.

Non-equilibrium simulations of thermally induced electric fields in water.

Wirnsberger P, Fijan D, Šarić A, Neumann M, Dellago C, Frenkel D.

J Chem Phys. 2016 Jun 14;144(22):224102. doi: 10.1063/1.4953036.

PMID:
27305991
31.

An enhanced version of the heat exchange algorithm with excellent energy conservation properties.

Wirnsberger P, Frenkel D, Dellago C.

J Chem Phys. 2015 Sep 28;143(12):124104. doi: 10.1063/1.4931597.

PMID:
26428993
32.

A string reaction coordinate for the folding of a polymer chain.

Leitold C, Lechner W, Dellago C.

J Phys Condens Matter. 2015 May 20;27(19):194126. doi: 10.1088/0953-8984/27/19/194126. Epub 2015 Apr 29.

PMID:
25923377
33.

Dynamical phases of attractive particles sliding on a structured surface.

Hasnain J, Jungblut S, Dellago C.

J Phys Condens Matter. 2015 May 20;27(19):194122. doi: 10.1088/0953-8984/27/19/194122. Epub 2015 Apr 29.

PMID:
25922981
34.

Entropy and kinetics of point defects in two-dimensional dipolar crystals.

Lechner W, Polster D, Maret G, Dellago C, Keim P.

Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Mar;91(3):032304. Epub 2015 Mar 5.

PMID:
25871107
35.

Caveats of mean first-passage time methods applied to the crystallization transition: Effects of non-Markovianity.

Jungblut S, Dellago C.

J Chem Phys. 2015 Feb 14;142(6):064103. doi: 10.1063/1.4907364.

PMID:
25681883
36.

Computing the crystal growth rate by the interface pinning method.

Pedersen UR, Hummel F, Dellago C.

J Chem Phys. 2015 Jan 28;142(4):044104. doi: 10.1063/1.4905955.

PMID:
25637966
37.

Detecting vapour bubbles in simulations of metastable water.

González MA, Menzl G, Aragones JL, Geiger P, Caupin F, Abascal JL, Dellago C, Valeriani C.

J Chem Phys. 2014 Nov 14;141(18):18C511. doi: 10.1063/1.4896216.

38.

Folding mechanism of a polymer chain with short-range attractions.

Leitold C, Dellago C.

J Chem Phys. 2014 Oct 7;141(13):134901. doi: 10.1063/1.4896560.

PMID:
25296831
39.

Frictional dynamics of stiff monolayers: from nucleation dynamics to thermal sliding.

Hasnain J, Jungblut S, Tröster A, Dellago C.

Nanoscale. 2014 Sep 7;6(17):10161-8. doi: 10.1039/c4nr01790k.

PMID:
25046037
40.

Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations.

Geiger P, Dellago C, Macher M, Franchini C, Kresse G, Bernard J, Stern JN, Loerting T.

J Phys Chem C Nanomater Interfaces. 2014 May 22;118(20):10989-10997. Epub 2014 Apr 30.

41.

Dynamic relaxation of a levitated nanoparticle from a non-equilibrium steady state.

Gieseler J, Quidant R, Dellago C, Novotny L.

Nat Nanotechnol. 2014 May;9(5):358-64. doi: 10.1038/nnano.2014.40. Epub 2014 Mar 30.

PMID:
24681775
42.

Self-organized defect strings in two-dimensional crystals.

Lechner W, Polster D, Maret G, Keim P, Dellago C.

Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Dec;88(6):060402. Epub 2013 Dec 10.

PMID:
24483371
43.

Neural networks for local structure detection in polymorphic systems.

Geiger P, Dellago C.

J Chem Phys. 2013 Oct 28;139(16):164105. doi: 10.1063/1.4825111.

PMID:
24182002
44.

Crystallization on prestructured seeds.

Jungblut S, Dellago C.

Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Jan;87(1):012305. Epub 2013 Jan 10.

PMID:
23410329
45.

Sequence controlled self-knotting colloidal patchy polymers.

Coluzza I, van Oostrum PD, Capone B, Reimhult E, Dellago C.

Phys Rev Lett. 2013 Feb 15;110(7):075501. Epub 2013 Feb 11.

PMID:
25166382
46.

A coarse-grained model for DNA-functionalized spherical colloids, revisited: effective pair potential from parallel replica simulations.

Theodorakis PE, Dellago C, Kahl G.

J Chem Phys. 2013 Jan 14;138(2):025101. doi: 10.1063/1.4773920.

PMID:
23320725
47.

Toward the mechanism of ionic dissociation in water.

Ballard AJ, Dellago C.

J Phys Chem B. 2012 Nov 15;116(45):13490-7. doi: 10.1021/jp309300b. Epub 2012 Nov 1.

48.

Phase transition and interpore correlations of water in nanopore membranes.

Menzl G, Köfinger J, Dellago C.

Phys Rev Lett. 2012 Jul 13;109(2):020602. Epub 2012 Jul 10.

PMID:
23030146
49.

The Eighth Liquid Matter Conference.

Dellago C, Kahl G, Likos CN.

J Phys Condens Matter. 2012 Jul 18;24(28):280401. doi: 10.1088/0953-8984/24/28/280401. No abstract available.

PMID:
22740597
50.

The Eighth Liquid Matter Conference.

Dellago C, Kahl G, Likos CN.

J Phys Condens Matter. 2012 Jul 18;24(28):280301. Epub 2012 Jun 27.

PMID:
22740596

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