Christoph Dellago

2025

Mechanism and kinetics of sodium diffusion in Na-feldspar from neural network based atomistic simulations

Gorfer, A., Abart, R. & Dellago, C., 1 Mar 2025, In: Acta Materialia. 286, 11 p., 120657.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential

Romano, S., Montero de Hijes, P., Meier, M., Kresse, G., Franchini, C. & Dellago, C., 25 Feb 2025, In: Journal of Chemical Theory and Computation. 21, 4, p. 1951-1960 10 p.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Unsupervised identification of crystal defects from atomistic potential descriptors

Kývala, L., Montero de Hijes, P. & Dellago, C., 27 Feb 2025, In: npj Computational Materials. 11, 1, 8 p., 50.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

2024

Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems

Coretti, A., Falkner, S., Weinreich, J., Dellago, C. & von Lilienfeld-Toal, O. A., 2024, In: KIM Review. 2, 8 p., 3.

Publications: Contribution to journal › Review › Peer Reviewed

Open Access

Comparing machine learning potentials for water: Kernel-based regression and Behler-Parrinello neural networks

Montero de Hijes, P., Dellago, C., Jinnouchi, R., Schmiedmayer, B. & Kresse, G., 21 Mar 2024, In: Journal of Chemical Physics. 160, 11, 12 p., 114107.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Density isobar of water and melting temperature of ice: Assessing common density functionals

Montero de Hijes, P., Dellago, C., Jinnouchi, R. & Kresse, G., 7 Oct 2024, In: Journal of Chemical Physics. 161, 13, 8 p., 131102 .

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Electron-Beam-Induced Adatom-Vacancy-Complexes in Mono- and Bilayer Phosphorene

Speckmann, C., Angeletti, A., Kývala, L., Lamprecht, D., Herterich, F., Mangler, C., Filipovic, L., Dellago, C., Franchini, C. & Kotakoski, J., 13 Dec 2024, (E-pub ahead of print) In: Advanced Materials Interfaces. 9 p., 2400784.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange

Falkner, S., Coretti, A. & Dellago, C., 22 Mar 2024, In: Physical Review Letters. 132, 12, 6 p., 128001.

Publications: Contribution to journal › Article › Peer Reviewed

Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials

Omranpour, A., Montero De Hijes, P., Behler, J. & Dellago, C., 7 May 2024, In: Journal of Chemical Physics. 160, 17, 18 p., 170901.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Structure and thermodynamics of defects in Na-feldspar from a neural network potential

Gorfer, A., Abart, R. & Dellago, C., Jul 2024, In: Physical Review Materials. 8, 7, 12 p., 073602.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

2023

A machine learning force field for albite and the diffusion mechanisms of its defects

Gorfer, A., Abart, R. & Dellago, C., Sept 2023, (E-pub ahead of print).

Publications: Contribution to conference › Paper

Artificial intelligence for molecular mechanism discovery

Jung, H., Covino, R., Arjun, A., Leitold, C., Bolhuis, P. G., Dellago, C. & Hummer, G., 10 Feb 2023, In: Biophysical Journal. 122, 3/S1, p. 281a-282a 1 p.

Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed

Conditioning Boltzmann generators for rare event sampling

Falkner, S., Coretti, A., Romano, S., Geissler, P. L. & Dellago, C., Sept 2023, In: Machine Learning: Science and Technology. 4, 3, 13 p., 035050.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials

Kyvala, L., Angeletti, A., Franchini, C. & Dellago, C., 14 Dec 2023, In: Journal of Physical Chemistry C. 127, 49, p. 23743-23751 9 p.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point

Gorfer, A., Dellago, C. & Sega, M., 7 Feb 2023, In: Journal of Chemical Physics. 158, 5, 7 p., 054503.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Machine-guided path sampling to discover mechanisms of molecular self-organization

Jung, H., Covino, R., Arjun, A., Leitold, C., Dellago, C., Bolhuis, P. G. & Hummer, G., Apr 2023, In: Nature Computational Science. 3, 4, p. 334–345 12 p.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Minimum in the pressure dependence of the interfacial free energy between ice Ih and water

Montero De Hijes, P., R Espinosa, J., Vega, C. & Dellago, C., 28 Mar 2023, In: Journal of Chemical Physics. 158, 12, 10 p., 124503.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Molecular Hessian matrices from a machine learning random forest regression algorithm

Domenichini, G. & Dellago, C., 21 Nov 2023, In: Journal of Chemical Physics. 159, 19, 12 p., 194111 .

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Nonadiabatic Forward Flux Sampling for Excited-State Rare Events

Reiner, M. M., Bachmair, B., Tiefenbacher, M. X., Mai, S., González, L., Marquetand, P. & Dellago, C., 28 Mar 2023, In: Journal of Chemical Theory and Computation. 19, 6, p. 1657–1671 15 p.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Optimizing the architecture of Behler-Parrinello neural network potentials

Kývala, L. & Dellago, C., 7 Sept 2023, In: Journal of Chemical Physics. 159, 9, 8 p., 094105.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Remembering the Work of Phillip L. Geissler: A Coda to His Scientific Trajectory

Bowman, G. R., Cox, S. J., Dellago, C., DuBay, K. H., Eaves, J. D., Fletcher, D. A., Frechette, L. B., Grünwald, M., Klymko, K., Ku, J. Y., Omar, A. K., Rabani, E., Reichman, D. R., Rogers, J. R., Rosnik, A. M., Rotskoff, G. M., Schneider, A. R., Schwierz, N., Sivak, D. A., Vaikuntanathan, S., & 2 othersWhitelam, S. & Widmer-Cooper, A., Apr 2023, In: Annual Review of Physical Chemistry. 74, p. 1-27 27 p.

Publications: Contribution to journal › Review › Peer Reviewed

Open Access

The kinetics of the ice-water interface from ab initio machine learning simulations

Montero de Hijes, P., Romano, S., Gorfer, A. & Dellago, C., 28 May 2023, In: Journal of Chemical Physics. 158, 20, 7 p., 204706.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

2022

Conditioning Normalizing Flows for Rare Event Sampling

Falkner, S., Coretti, A., Romano, S., Geissler, P. & Dellago, C., 29 Jul 2022, arXiv.

Publications: Working paper › Preprint

Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields

Tröster, A., Verdi, C., Dellago, C., Rychetsky, I., Kresse, G. & Schranz, W., 16 Sept 2022, In: Physical Review Materials. 6, 9, 8 p., 094408.

Publications: Contribution to journal › Article › Peer Reviewed

Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing Flows

Coretti, A., Falkner, S., Geissler, P. & Dellago, C., 22 Aug 2022, arXiv.

Publications: Working paper › Preprint

Molecular simulations: past, present, and future (a Topical Issue in EPJB)

Ciccotti, G., Dellago, C., Ferrario, M., Hernandez, E. R. & Tuckerman, M. E., Jan 2022, In: European Physical Journal B. 95, 1, 10 p., 3.

Publications: Contribution to journal › Editorial › Peer Reviewed

Open Access

White-noise fluctuation theorem for Langevin dynamics

Innerbichler, M., Militaru, A., Frimmer, M., Novotny, L. & Dellago, C., Nov 2022, In: New Journal of Physics. 24, 11, 17 p., 113028.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

2021

Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations

Minkowski, M., Hummer, K. & Dellago, C., 6 Jan 2021, In: Journal of Physics: Condensed Matter. 33, 1, 11 p., 015901.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Elastic forces drive nonequilibrium pattern formation in a model of nanocrystal ion exchange

Frechette, L. B., Dellago, C. & Geissler, P. L., 28 Dec 2021, In: Proceedings of the National Academy of Sciences of the United States of America. 118, 52, 10 p., e2114551118.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Escape dynamics of active particles in multistable potentials

Militaru, A., Innerbichler, M., Frimmer, M., Tebbenjohanns, F., Novotny, L. & Dellago, C., 27 Apr 2021, In: Nature Communications. 12, 1, 6 p., 2446.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Improved description of atomic environments using low-cost polynomial functions with compact support

Bircher, M. P., Singraber, A. & Dellago, C., Sept 2021, In: Machine Learning: Science and Technology. 2, 3, 17 p., 035026.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

The first 30 years of computer simulation – A review of the book Computer Meets Theoretical Physics by Giovanni Battimelli, Giovanni Ciccotti and Pietro Greco

Dellago, C., 2021, Physics Today, 74, 10, p. 62-63 2 p.

Publications: Other contribution to periodical › Book/Film/Event review

Open Access

The microscopic mechanism of bulk melting of ice

Moritz, C., Geissler, P. L. & Dellago, C., 28 Sept 2021, In: Journal of Chemical Physics. 155, 12, 19 p., 124501.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

2020

Ab-initio Structure and Thermodynamics of the RPBE-D3 Water/Vapor Interface by Neural-Network Molecular Dynamics

Wohlfahrt, O., Dellago, C. & Sega, M., 2020, In: Journal of Chemical Physics. 153, 14, 6 p., 144710.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Catalytic Mechanism of Processive GlfT2: Transition Path Sampling Investigation of Substrate Translocation

Janos, P., Tvaroska, I., Dellago, C. & Koca, J., 1 Sept 2020, In: ACS Omega. 5, 34, p. 21374-21384 11 p.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Enhancing transport by shaping barriers

Innerbichler, M. & Dellago, C., 4 Feb 2020, In: Proceedings of the National Academy of Sciences of the United States of America (PNAS). 117, 5, p. 2238-2240 3 p.

Publications: Contribution to journal › Short communication › Peer Reviewed

Open Access

Hierarchical self-assembly of patchy colloidal platelets

Karner, C., Dellago, C. & Bianchi, E., 21 Mar 2020, In: Soft Matter. 16, 11, p. 2774-2785 12 p.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

How patchiness controls the properties of chain-like assemblies of colloidal platelets

Karner, C., Dellago, C. & Bianchi, E., 18 Feb 2020, In: Journal of Physics: Condensed Matter. 32, 20, 12 p., 204001.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

Identification of Protein Functional Regions

Nerattini, F., Figliuzzi, M., Cardelli, C., Tubiana, L., Bianco, V., Dellago, C. & Coluzza, I., 17 Feb 2020, In: ChemPhysChem. 21, 4, p. 335-347 13 p.

Publications: Contribution to journal › Article › Peer Reviewed

Origin of mean-field behavior in an elastic Ising model

Frechette, L. B., Dellago, C. & Geissler, P. L., 6 Jul 2020, In: Physical Review B. 102, 2, 9 p., 024102.

Publications: Contribution to journal › Article › Peer Reviewed

Protein design under competing conditions for the availability of amino acids

Nerattini, F., Tubiana, L., Cardelli, C., Bianco, V., Dellago, C. & Coluzza, I., 14 Feb 2020, In: Scientific Reports. 10, 1, 8 p., 2684.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

The generic unfolding of a biomimetic polymer during force spectroscopy

Chaimovich, A., Leitold, C. & Dellago, C., 28 Apr 2020, In: Soft Matter. 16, 16, p. 3941-3951 11 p.

Publications: Contribution to journal › Article › Peer Reviewed

Weak scaling of the contact distance between two fluctuating interfaces with system size

Moritz, C., Sega, M., Innerbichler, M., Geissler, P. L. & Dellago, C., 2 Dec 2020, In: Physical Review E. 102, 6, 21 p., 062801.

Publications: Contribution to journal › Article › Peer Reviewed

2019

Ab initio thermodynamics of liquid and solid water

Cheng, B., Engel, E. A., Behler, J., Dellago, C. & Ceriotti, M., 22 Jan 2019, In: Proceedings of the National Academy of Sciences of the United States of America (PNAS). 116, 4, p. 1110-1115 6 p.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

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

Shabbir, H., Dellago, C. & Hartmann, M. A., 4 Feb 2019, In: Biomimetics. 4, 1, 20 p., 12.

Publications: Contribution to journal › Article › Peer Reviewed

Open Access

An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations

Qin, L., Dellago, C. & Kozeschnik, E., 7 Mar 2019, In: Journal of Chemical Physics. 150, 9, 11 p., 094114.

Publications: Contribution to journal › Article › Peer Reviewed

Christoph Dellago

Publications

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