| PiNN: A python library for building atomic neural networks of molecules and materials Y Shao, M Hellstrom, PD Mitev, L Knijff, C Zhang Journal of chemical information and modeling 60 (3), 1184-1193, 2020 | 59 | 2020 |
| Oxygen Vacancies versus Fluorine at : A Case of Mistaken Identity? J Kullgren, MJ Wolf, CWM Castleton, P Mitev, WJ Briels, K Hermansson Physical review letters 112 (15), 156102, 2014 | 57 | 2014 |
| Soft modes in strained and unstrained rutile TiO 2 PD Mitev, K Hermansson, B Montanari, K Refson Physical Review B 81 (13), 134303, 2010 | 56 | 2010 |
| The vibrating hydroxide ion in water K Hermansson, PA Bopp, D Spångberg, L Pejov, I Bakó, PD Mitev Chemical Physics Letters 514 (1-3), 1-15, 2011 | 43 | 2011 |
| Comparing van der Waals DFT methods for water on NaCl (001) and MgO (001) GG Kebede, D Spångberg, PD Mitev, P Broqvist, K Hermansson The Journal of Chemical Physics 146 (6), 2017 | 31 | 2017 |
| Unravelling in-situ formation of highly active mixed metal oxide CuInO2 nanoparticles during CO2 electroreduction R Imani, Z Qiu, R Younesi, M Pazoki, DLA Fernandes, PD Mitev, ... Nano Energy 49, 40-50, 2018 | 30 | 2018 |
| Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO (101¯ 0) interface from a high-dimensional neural network potential V Quaranta, M Hellström, J Behler, J Kullgren, PD Mitev, K Hermansson The Journal of Chemical Physics 148 (24), 2018 | 30 | 2018 |
| CO2 Hydration Shell Structure and Transformation SR Zukowski, PD Mitev, K Hermansson, D Ben-Amotz The journal of physical chemistry letters 8 (13), 2971-2975, 2017 | 25 | 2017 |
| Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0–22 GPa PD Mitev, G Gajewski, K Hermansson American Mineralogist 94 (11-12), 1687-1697, 2009 | 23 | 2009 |
| Vibrational models for a crystal with 36 water molecules in the unit cell: IR spectra from experiment and calculation PD Mitev, A Eriksson, JF Boily, K Hermansson Physical Chemistry Chemical Physics 17 (16), 10520-10531, 2015 | 21 | 2015 |
| Anharmonic OH vibrations in Mg (OH) 2 (brucite): Two-dimensional calculations and crystal-induced blueshift K Hermansson, MM Probst, G Gajewski, PD Mitev The Journal of chemical physics 131 (24), 2009 | 20 | 2009 |
| Fifty shades of water: Benchmarking DFT functionals against experimental data for ionic crystalline hydrates G Kebede, PD Mitev, P Broqvist, A Eriksson, K Hermansson Journal of chemical theory and computation 15 (1), 584-594, 2018 | 17 | 2018 |
| H‐bond and electric field correlations for water in highly hydrated crystals A Sen, PD Mitev, A Eriksson, K Hermansson International Journal of Quantum Chemistry 116 (2), 67-80, 2016 | 17 | 2016 |
| Pressure-induced OH frequency downshift in brucite: Frequency-distance and frequency-field correlations K Hermansson, G Gajewski, PD Mitev Journal of Physics: Conference Series 117 (1), 012018, 2008 | 17 | 2008 |
| Red-shifting and blue-shifting OH groups on metal oxide surfaces–towards a unified picture GG Kebede, PD Mitev, WJ Briels, K Hermansson Physical chemistry chemical physics 20 (18), 12678-12687, 2018 | 16 | 2018 |
| Embedded atom method potentials employing a faithful density representation P Mitev, GA Evangelakis, E Kaxiras Modelling and Simulation in Materials Science and Engineering 14 (4), 721, 2006 | 16 | 2006 |
| Different structures give similar vibrational spectra: The case of OH− in aqueous solution PD Mitev, PA Bopp, J Petreska, K Coutinho, H Ågren, L Pejov, ... The Journal of chemical physics 138 (6), 2013 | 15 | 2013 |
| Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO 2” K Refson, B Montanari, PD Mitev, K Hermansson, NM Harrison Physical Review B 88 (13), 136101, 2013 | 13 | 2013 |
| SO2 adsorption on rutile TiO2 (110): An infrared reflection-absorption spectroscopy and density functional theory study D Langhammer, J Kullgren, P Mitev, L Österlund Surface Science 677, 46-51, 2018 | 12 | 2018 |
| Origin of the OH vibrational blue shift in the LiOH crystal K Hermansson, G Gajewski, PD Mitev The Journal of Physical Chemistry A 112 (51), 13487-13494, 2008 | 12 | 2008 |
Peter BroqvistSenior Lecturer, Uppsala UniversityVerified email at kemi.uu.se
