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7 Publications
2025 | Published | Journal Article | IST-REx-ID: 18710 | 
Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl
M. Hrast, M. Ljubotina, M. Zitnik, Physical Chemistry Chemical Physics 27 (2025) 1473–1482.
[Published Version]
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| WoS
| PubMed | Europe PMC
M. Hrast, M. Ljubotina, M. Zitnik, Physical Chemistry Chemical Physics 27 (2025) 1473–1482.
2022 | Published | Journal Article | IST-REx-ID: 12938 |
From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems
J. Gamper, F. Kluibenschedl, A.K.H. Weiss, T.S. Hofer, Physical Chemistry Chemical Physics 24 (2022) 25191–25202.
[Published Version]
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J. Gamper, F. Kluibenschedl, A.K.H. Weiss, T.S. Hofer, Physical Chemistry Chemical Physics 24 (2022) 25191–25202.
2020 | Published | Journal Article | IST-REx-ID: 9666 |
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
A. Reinhardt, C.J. Pickard, B. Cheng, Physical Chemistry Chemical Physics 22 (2020) 12697–12705.
[Published Version]
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| arXiv
A. Reinhardt, C.J. Pickard, B. Cheng, Physical Chemistry Chemical Physics 22 (2020) 12697–12705.
2018 | Published | Journal Article | IST-REx-ID: 9668 |
Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics
B. Cheng, C. Dellago, M. Ceriotti, Physical Chemistry Chemical Physics 20 (2018) 28732–28740.
[Preprint]
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| arXiv
B. Cheng, C. Dellago, M. Ceriotti, Physical Chemistry Chemical Physics 20 (2018) 28732–28740.
2016 | Published | Journal Article | IST-REx-ID: 17964 |
Ultrafast electron injection into photo-excited organic molecules
D. Cvetko, G. Fratesi, G. Kladnik, A. Cossaro, G.P. Brivio, L. Venkataraman, A. Morgante, Physical Chemistry Chemical Physics 18 (2016) 22140–22145.
[Published Version]
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D. Cvetko, G. Fratesi, G. Kladnik, A. Cossaro, G.P. Brivio, L. Venkataraman, A. Morgante, Physical Chemistry Chemical Physics 18 (2016) 22140–22145.
2012 | Published | Journal Article | IST-REx-ID: 18004
Electronic transport and mechanical stability of carboxyl linked single-molecule junctions
S. Ahn, S.V. Aradhya, R.S. Klausen, B. Capozzi, X. Roy, M.L. Steigerwald, C. Nuckolls, L. Venkataraman, Physical Chemistry Chemical Physics 14 (2012).
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S. Ahn, S.V. Aradhya, R.S. Klausen, B. Capozzi, X. Roy, M.L. Steigerwald, C. Nuckolls, L. Venkataraman, Physical Chemistry Chemical Physics 14 (2012).
2010 | Published | Journal Article | IST-REx-ID: 10128
Quantum mechanical study of secondary structure formation in protected dipeptides
A. Šarić, T. Hrenar, M. Mališ, N. Došlić, Physical Chemistry Chemical Physics 12 (2010) 4678–4685.
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A. Šarić, T. Hrenar, M. Mališ, N. Došlić, Physical Chemistry Chemical Physics 12 (2010) 4678–4685.