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Items: 5

1.

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
2.

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
3.

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
4.

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
5.

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.

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