Ab initio Auger spectrum of the ultrafast dissociating 2/21<3* resonance in HCl
M. Hrast, M. Ljubotina, M. Zitnik, Physical Chemistry Chemical Physics 27 (2025) 1473–1482.

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.

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.

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.

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.

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).

Quantum mechanical study of secondary structure formation in protected dipeptides
A. Sari, T. Hrenar, M. Malis, N. Dosli, Physical Chemistry Chemical Physics 12 (2010) 4678–4685.